Daily Papers

The skeleton of a digital image is a compact representation of its topology, geometry, and scale. It has utility in many computer vision applications, such as image description, segmentation, and registration. However, skeletonization has only seen limited use in contemporary deep learning solutions. Most existing skeletonization algorithms are not differentiable, making it impossible to integrate them with gradient-based optimization. Compatible algorithms based on morphological operations and neural networks have been proposed, but their results often deviate from the geometry and topology of the true medial axis. This work introduces the first three-dimensional skeletonization algorithm that is both compatible with gradient-based optimization and preserves an object's topology. Our method is exclusively based on matrix additions and multiplications, convolutional operations, basic non-linear functions, and sampling from a uniform probability distribution, allowing it to be easily implemented in any major deep learning library. In benchmarking experiments, we prove the advantages of our skeletonization algorithm compared to non-differentiable, morphological, and neural-network-based baselines. Finally, we demonstrate the utility of our algorithm by integrating it with two medical image processing applications that use gradient-based optimization: deep-learning-based blood vessel segmentation, and multimodal registration of the mandible in computed tomography and magnetic resonance images.

The strength of modern generative models lies in their ability to be controlled through text-based prompts. Typical "hard" prompts are made from interpretable words and tokens, and must be hand-crafted by humans. There are also "soft" prompts, which consist of continuous feature vectors. These can be discovered using powerful optimization methods, but they cannot be easily interpreted, re-used across models, or plugged into a text-based interface. We describe an approach to robustly optimize hard text prompts through efficient gradient-based optimization. Our approach automatically generates hard text-based prompts for both text-to-image and text-to-text applications. In the text-to-image setting, the method creates hard prompts for diffusion models, allowing API users to easily generate, discover, and mix and match image concepts without prior knowledge on how to prompt the model. In the text-to-text setting, we show that hard prompts can be automatically discovered that are effective in tuning LMs for classification.

Despite the success of deep learning for text and image data, tree-based ensemble models are still state-of-the-art for machine learning with heterogeneous tabular data. However, there is a significant need for tabular-specific gradient-based methods due to their high flexibility. In this paper, we propose GRANDE, GRAdieNt-Based Decision Tree Ensembles, a novel approach for learning hard, axis-aligned decision tree ensembles using end-to-end gradient descent. GRANDE is based on a dense representation of tree ensembles, which affords to use backpropagation with a straight-through operator to jointly optimize all model parameters. Our method combines axis-aligned splits, which is a useful inductive bias for tabular data, with the flexibility of gradient-based optimization. Furthermore, we introduce an advanced instance-wise weighting that facilitates learning representations for both, simple and complex relations, within a single model. We conducted an extensive evaluation on a predefined benchmark with 19 classification datasets and demonstrate that our method outperforms existing gradient-boosting and deep learning frameworks on most datasets. The method is available under: https://github.com/s-marton/GRANDE

Recent research has leveraged large language model multi-agent systems for complex problem-solving while trying to reduce the manual effort required to build them, driving the development of automated agent workflow optimization methods. However, existing methods remain inflexible due to representational limitations, a lack of adaptability, and poor scalability when relying on discrete optimization techniques. We address these challenges with ScoreFlow, a simple yet high-performance framework that leverages efficient gradient-based optimization in a continuous space. ScoreFlow incorporates Score-DPO, a novel variant of the direct preference optimization method that accounts for quantitative feedback. Across six benchmarks spanning question answering, coding, and mathematical reasoning, ScoreFlow achieves an 8.2% improvement over existing baselines. Moreover, it empowers smaller models to outperform larger ones with lower inference costs. Project: https://github.com/Gen-Verse/ScoreFlow

Gradient-based optimization has been critical to the success of machine learning, updating a single set of parameters to minimize a single loss. A growing number of applications rely on a generalization of this, where we have a bilevel or nested optimization of which subsets of parameters update on different objectives nested inside each other. We focus on motivating examples of hyperparameter optimization and generative adversarial networks. However, naively applying classical methods often fails when we look at solving these nested problems on a large scale. In this thesis, we build tools for nested optimization that scale to deep learning setups.

Robotic dexterous grasping is important for interacting with the environment. To unleash the potential of data-driven models for dexterous grasping, a large-scale, high-quality dataset is essential. While gradient-based optimization offers a promising way for constructing such datasets, previous works suffer from limitations, such as inefficiency, strong assumptions in the grasp quality energy, or limited object sets for experiments. Moreover, the lack of a standard benchmark for comparing different methods and datasets hinders progress in this field. To address these challenges, we develop a highly efficient synthesis system and a comprehensive benchmark with MuJoCo for dexterous grasping. We formulate grasp synthesis as a bilevel optimization problem, combining a novel lower-level quadratic programming (QP) with an upper-level gradient descent process. By leveraging recent advances in CUDA-accelerated robotic libraries and GPU-based QP solvers, our system can parallelize thousands of grasps and synthesize over 49 grasps per second on a single 3090 GPU. Our synthesized grasps for Shadow, Allegro, and Leap hands all achieve a success rate above 75% in simulation, with a penetration depth under 1 mm, outperforming existing baselines on nearly all metrics. Compared to the previous large-scale dataset, DexGraspNet, our dataset significantly improves the performance of learning models, with a success rate from around 40% to 80% in simulation. Real-world testing of the trained model on the Shadow Hand achieves an 81% success rate across 20 diverse objects. The codes and datasets are released on our project page: https://pku-epic.github.io/BODex.

We propose Pulsar, an efficient sphere-based differentiable renderer that is orders of magnitude faster than competing techniques, modular, and easy-to-use due to its tight integration with PyTorch. Differentiable rendering is the foundation for modern neural rendering approaches, since it enables end-to-end training of 3D scene representations from image observations. However, gradient-based optimization of neural mesh, voxel, or function representations suffers from multiple challenges, i.e., topological inconsistencies, high memory footprints, or slow rendering speeds. To alleviate these problems, Pulsar employs: 1) a sphere-based scene representation, 2) an efficient differentiable rendering engine, and 3) neural shading. Pulsar executes orders of magnitude faster than existing techniques and allows real-time rendering and optimization of representations with millions of spheres. Using spheres for the scene representation, unprecedented speed is obtained while avoiding topology problems. Pulsar is fully differentiable and thus enables a plethora of applications, ranging from 3D reconstruction to general neural rendering.

We introduce DIFFTACTILE, a physics-based differentiable tactile simulation system designed to enhance robotic manipulation with dense and physically accurate tactile feedback. In contrast to prior tactile simulators which primarily focus on manipulating rigid bodies and often rely on simplified approximations to model stress and deformations of materials in contact, DIFFTACTILE emphasizes physics-based contact modeling with high fidelity, supporting simulations of diverse contact modes and interactions with objects possessing a wide range of material properties. Our system incorporates several key components, including a Finite Element Method (FEM)-based soft body model for simulating the sensing elastomer, a multi-material simulator for modeling diverse object types (such as elastic, elastoplastic, cables) under manipulation, a penalty-based contact model for handling contact dynamics. The differentiable nature of our system facilitates gradient-based optimization for both 1) refining physical properties in simulation using real-world data, hence narrowing the sim-to-real gap and 2) efficient learning of tactile-assisted grasping and contact-rich manipulation skills. Additionally, we introduce a method to infer the optical response of our tactile sensor to contact using an efficient pixel-based neural module. We anticipate that DIFFTACTILE will serve as a useful platform for studying contact-rich manipulations, leveraging the benefits of dense tactile feedback and differentiable physics. Code and supplementary materials are available at the project website https://difftactile.github.io/.

Restart techniques are common in gradient-free optimization to deal with multimodal functions. Partial warm restarts are also gaining popularity in gradient-based optimization to improve the rate of convergence in accelerated gradient schemes to deal with ill-conditioned functions. In this paper, we propose a simple warm restart technique for stochastic gradient descent to improve its anytime performance when training deep neural networks. We empirically study its performance on the CIFAR-10 and CIFAR-100 datasets, where we demonstrate new state-of-the-art results at 3.14% and 16.21%, respectively. We also demonstrate its advantages on a dataset of EEG recordings and on a downsampled version of the ImageNet dataset. Our source code is available at https://github.com/loshchil/SGDR

In this paper we provide a novel analytical perspective on the theoretical understanding of gradient-based learning algorithms by interpreting consensus-based optimization (CBO), a recently proposed multi-particle derivative-free optimization method, as a stochastic relaxation of gradient descent. Remarkably, we observe that through communication of the particles, CBO exhibits a stochastic gradient descent (SGD)-like behavior despite solely relying on evaluations of the objective function. The fundamental value of such link between CBO and SGD lies in the fact that CBO is provably globally convergent to global minimizers for ample classes of nonsmooth and nonconvex objective functions, hence, on the one side, offering a novel explanation for the success of stochastic relaxations of gradient descent. On the other side, contrary to the conventional wisdom for which zero-order methods ought to be inefficient or not to possess generalization abilities, our results unveil an intrinsic gradient descent nature of such heuristics. This viewpoint furthermore complements previous insights into the working principles of CBO, which describe the dynamics in the mean-field limit through a nonlinear nonlocal partial differential equation that allows to alleviate complexities of the nonconvex function landscape. Our proofs leverage a completely nonsmooth analysis, which combines a novel quantitative version of the Laplace principle (log-sum-exp trick) and the minimizing movement scheme (proximal iteration). In doing so, we furnish useful and precise insights that explain how stochastic perturbations of gradient descent overcome energy barriers and reach deep levels of nonconvex functions. Instructive numerical illustrations support the provided theoretical insights.

We introduce Gravity, another algorithm for gradient-based optimization. In this paper, we explain how our novel idea change parameters to reduce the deep learning model's loss. It has three intuitive hyper-parameters that the best values for them are proposed. Also, we propose an alternative to moving average. To compare the performance of the Gravity optimizer with two common optimizers, Adam and RMSProp, five standard datasets were trained on two VGGNet models with a batch size of 128 for 100 epochs. Gravity hyper-parameters did not need to be tuned for different models. As will be explained more in the paper, to investigate the direct impact of the optimizer itself on loss reduction no overfitting prevention technique was used. The obtained results show that the Gravity optimizer has more stable performance than Adam and RMSProp and gives greater values of validation accuracy for datasets with more output classes like CIFAR-100 (Fine).

We introduce Adam, an algorithm for first-order gradient-based optimization of stochastic objective functions, based on adaptive estimates of lower-order moments. The method is straightforward to implement, is computationally efficient, has little memory requirements, is invariant to diagonal rescaling of the gradients, and is well suited for problems that are large in terms of data and/or parameters. The method is also appropriate for non-stationary objectives and problems with very noisy and/or sparse gradients. The hyper-parameters have intuitive interpretations and typically require little tuning. Some connections to related algorithms, on which Adam was inspired, are discussed. We also analyze the theoretical convergence properties of the algorithm and provide a regret bound on the convergence rate that is comparable to the best known results under the online convex optimization framework. Empirical results demonstrate that Adam works well in practice and compares favorably to other stochastic optimization methods. Finally, we discuss AdaMax, a variant of Adam based on the infinity norm.

Mixture-of-Experts (MoE) models scale more effectively than dense models due to sparse computation through expert routing, selectively activating only a small subset of expert modules. However, sparse computation challenges traditional training practices, as discrete expert routing hinders standard backpropagation and thus gradient-based optimization, which are the cornerstone of deep learning. To better pursue the scaling power of MoE, we introduce GRIN (GRadient-INformed MoE training), which incorporates sparse gradient estimation for expert routing and configures model parallelism to avoid token dropping. Applying GRIN to autoregressive language modeling, we develop a top-2 16times3.8B MoE model. Our model, with only 6.6B activated parameters, outperforms a 7B dense model and matches the performance of a 14B dense model trained on the same data. Extensive evaluations across diverse tasks demonstrate the potential of GRIN to significantly enhance MoE efficacy, achieving 79.4 on MMLU, 83.7 on HellaSwag, 74.4 on HumanEval, and 58.9 on MATH.

We propose a new variant of AMSGrad, a popular adaptive gradient based optimization algorithm widely used for training deep neural networks. Our algorithm adds prior knowledge about the sequence of consecutive mini-batch gradients and leverages its underlying structure making the gradients sequentially predictable. By exploiting the predictability and ideas from optimistic online learning, the proposed algorithm can accelerate the convergence and increase sample efficiency. After establishing a tighter upper bound under some convexity conditions on the regret, we offer a complimentary view of our algorithm which generalizes the offline and stochastic version of nonconvex optimization. In the nonconvex case, we establish a non-asymptotic convergence bound independently of the initialization. We illustrate the practical speedup on several deep learning models via numerical experiments.

3D representation disentanglement aims to identify, decompose, and manipulate the underlying explanatory factors of 3D data, which helps AI fundamentally understand our 3D world. This task is currently under-explored and poses great challenges: (i) the 3D representations are complex and in general contains much more information than 2D image; (ii) many 3D representations are not well suited for gradient-based optimization, let alone disentanglement. To address these challenges, we use NeRF as a differentiable 3D representation, and introduce a self-supervised Navigation to identify interpretable semantic directions in the latent space. To our best knowledge, this novel method, dubbed NaviNeRF, is the first work to achieve fine-grained 3D disentanglement without any priors or supervisions. Specifically, NaviNeRF is built upon the generative NeRF pipeline, and equipped with an Outer Navigation Branch and an Inner Refinement Branch. They are complementary -- the outer navigation is to identify global-view semantic directions, and the inner refinement dedicates to fine-grained attributes. A synergistic loss is further devised to coordinate two branches. Extensive experiments demonstrate that NaviNeRF has a superior fine-grained 3D disentanglement ability than the previous 3D-aware models. Its performance is also comparable to editing-oriented models relying on semantic or geometry priors.

Tabular data is prevalent in many high-stakes domains, such as financial services or public policy. Gradient Boosted Decision Trees (GBDT) are popular in these settings due to their scalability, performance, and low training cost. While fairness in these domains is a foremost concern, existing in-processing Fair ML methods are either incompatible with GBDT, or incur in significant performance losses while taking considerably longer to train. We present FairGBM, a dual ascent learning framework for training GBDT under fairness constraints, with little to no impact on predictive performance when compared to unconstrained GBDT. Since observational fairness metrics are non-differentiable, we propose smooth convex error rate proxies for common fairness criteria, enabling gradient-based optimization using a ``proxy-Lagrangian'' formulation. Our implementation shows an order of magnitude speedup in training time relative to related work, a pivotal aspect to foster the widespread adoption of FairGBM by real-world practitioners.

Large language models (LLMs) encode a diverse range of linguistic features within their latent representations, which can be harnessed to steer their output toward specific target characteristics. In this paper, we modify the internal structure of LLMs by training sparse autoencoders to learn a sparse representation of the query embedding, allowing precise control over the model's attention distribution. We demonstrate that manipulating this sparse representation effectively transforms the output toward different stylistic and cognitive targets. Specifically, in an educational setting, we show that the cognitive complexity of LLM-generated feedback can be systematically adjusted by modifying the encoded query representation at a specific layer. To achieve this, we guide the learned sparse embedding toward the representation of samples from the desired cognitive complexity level, using gradient-based optimization in the latent space.

Offline model-based optimization aims to maximize a black-box objective function with a static dataset of designs and their scores. In this paper, we focus on biological sequence design to maximize some sequence score. A recent approach employs bidirectional learning, combining a forward mapping for exploitation and a backward mapping for constraint, and it relies on the neural tangent kernel (NTK) of an infinitely wide network to build a proxy model. Though effective, the NTK cannot learn features because of its parametrization, and its use prevents the incorporation of powerful pre-trained Language Models (LMs) that can capture the rich biophysical information in millions of biological sequences. We adopt an alternative proxy model, adding a linear head to a pre-trained LM, and propose a linearization scheme. This yields a closed-form loss and also takes into account the biophysical information in the pre-trained LM. In addition, the forward mapping and the backward mapping play different roles and thus deserve different weights during sequence optimization. To achieve this, we train an auxiliary model and leverage its weak supervision signal via a bi-level optimization framework to effectively learn how to balance the two mappings. Further, by extending the framework, we develop the first learning rate adaptation module Adaptive-eta, which is compatible with all gradient-based algorithms for offline model-based optimization. Experimental results on DNA/protein sequence design tasks verify the effectiveness of our algorithm. Our code is available~https://anonymous.4open.science/r/BIB-ICLR2023-Submission/README.md{here.}

Monocular 3D reconstruction for categorical objects heavily relies on accurately perceiving each object's pose. While gradient-based optimization in a NeRF framework updates the initial pose, this paper highlights that scale-depth ambiguity in monocular object reconstruction causes failures when the initial pose deviates moderately from the true pose. Consequently, existing methods often depend on a third-party 3D object to provide an initial object pose, leading to increased complexity and generalization issues. To address these challenges, we present SUP-NeRF, a Streamlined Unification of object Pose estimation and NeRF-based object reconstruction. SUP-NeRF decouples the object's dimension estimation and pose refinement to resolve the scale-depth ambiguity, and introduces a camera-invariant projected-box representation that generalizes cross different domains. While using a dedicated pose estimator that smoothly integrates into an object-centric NeRF, SUP-NeRF is free from external 3D detectors. SUP-NeRF achieves state-of-the-art results in both reconstruction and pose estimation tasks on the nuScenes dataset. Furthermore, SUP-NeRF exhibits exceptional cross-dataset generalization on the KITTI and Waymo datasets, surpassing prior methods with up to 50\% reduction in rotation and translation error.

Deep generative models are proficient in generating realistic data but struggle with producing rare samples in low density regions due to their scarcity of training datasets and the mode collapse problem. While recent methods aim to improve the fidelity of generated samples, they often reduce diversity and coverage by ignoring rare and novel samples. This study proposes a novel approach for generating diverse rare samples from high-resolution image datasets with pretrained GANs. Our method employs gradient-based optimization of latent vectors within a multi-objective framework and utilizes normalizing flows for density estimation on the feature space. This enables the generation of diverse rare images, with controllable parameters for rarity, diversity, and similarity to a reference image. We demonstrate the effectiveness of our approach both qualitatively and quantitatively across various datasets and GANs without retraining or fine-tuning the pretrained GANs.

Grasp planning is an important task for robotic manipulation. Though it is a richly studied area, a standalone, fast, and differentiable grasp planner that can work with robot grippers of different DOFs has not been reported. In this work, we present DiPGrasp, a grasp planner that satisfies all these goals. DiPGrasp takes a force-closure geometric surface matching grasp quality metric. It adopts a gradient-based optimization scheme on the metric, which also considers parallel sampling and collision handling. This not only drastically accelerates the grasp search process over the object surface but also makes it differentiable. We apply DiPGrasp to three applications, namely grasp dataset construction, mask-conditioned planning, and pose refinement. For dataset generation, as a standalone planner, DiPGrasp has clear advantages over speed and quality compared with several classic planners. For mask-conditioned planning, it can turn a 3D perception model into a 3D grasp detection model instantly. As a pose refiner, it can optimize the coarse grasp prediction from the neural network, as well as the neural network parameters. Finally, we conduct real-world experiments with the Barrett hand and Schunk SVH 5-finger hand. Video and supplementary materials can be viewed on our website: https://dipgrasp.robotflow.ai.

The extensive need for computational resources poses a significant obstacle to deploying large-scale Deep Neural Networks (DNN) on devices with constrained resources. At the same time, studies have demonstrated that a significant number of these DNN parameters are redundant and extraneous. In this paper, we introduce a novel approach for learning structured sparse neural networks, aimed at bridging the DNN hardware deployment challenges. We develop a novel regularization technique, termed Weighted Group Sparse Envelope Function (WGSEF), generalizing the Sparse Envelop Function (SEF), to select (or nullify) neuron groups, thereby reducing redundancy and enhancing computational efficiency. The method speeds up inference time and aims to reduce memory demand and power consumption, thanks to its adaptability which lets any hardware specify group definitions, such as filters, channels, filter shapes, layer depths, a single parameter (unstructured), etc. The properties of the WGSEF enable the pre-definition of a desired sparsity level to be achieved at the training convergence. In the case of redundant parameters, this approach maintains negligible network accuracy degradation or can even lead to improvements in accuracy. Our method efficiently computes the WGSEF regularizer and its proximal operator, in a worst-case linear complexity relative to the number of group variables. Employing a proximal-gradient-based optimization technique, to train the model, it tackles the non-convex minimization problem incorporating the neural network loss and the WGSEF. Finally, we experiment and illustrate the efficiency of our proposed method in terms of the compression ratio, accuracy, and inference latency.

Differentiable physics enables efficient gradient-based optimizations of neural network (NN) controllers. However, existing work typically only delivers NN controllers with limited capability and generalizability. We present a practical learning framework that outputs unified NN controllers capable of tasks with significantly improved complexity and diversity. To systematically improve training robustness and efficiency, we investigated a suite of improvements over the baseline approach, including periodic activation functions, and tailored loss functions. In addition, we find our adoption of batching and an Adam optimizer effective in training complex locomotion tasks. We evaluate our framework on differentiable mass-spring and material point method (MPM) simulations, with challenging locomotion tasks and multiple robot designs. Experiments show that our learning framework, based on differentiable physics, delivers better results than reinforcement learning and converges much faster. We demonstrate that users can interactively control soft robot locomotion and switch among multiple goals with specified velocity, height, and direction instructions using a unified NN controller trained in our system. Code is available at https://github.com/erizmr/Complex-locomotion-skill-learning-via-differentiable-physics.

2D keypoints are commonly used as an additional cue to refine estimated 3D human meshes. Current methods optimize the pose and shape parameters with a reprojection loss on the provided 2D keypoints. Such an approach, while simple and intuitive, has limited effectiveness because the optimal solution is hard to find in ambiguous parameter space and may sacrifice depth. Additionally, divergent gradients from distal joints complicate and deviate the refinement of proximal joints in the kinematic chain. To address these, we introduce Kinematic-Tree Rotation (KITRO), a novel mesh refinement strategy that explicitly models depth and human kinematic-tree structure. KITRO treats refinement from a bone-wise perspective. Unlike previous methods which perform gradient-based optimizations, our method calculates bone directions in closed form. By accounting for the 2D pose, bone length, and parent joint's depth, the calculation results in two possible directions for each child joint. We then use a decision tree to trace binary choices for all bones along the human skeleton's kinematic-tree to select the most probable hypothesis. Our experiments across various datasets and baseline models demonstrate that KITRO significantly improves 3D joint estimation accuracy and achieves an ideal 2D fit simultaneously. Our code available at: https://github.com/MartaYang/KITRO.

Building learning agents that can progressively learn and accumulate knowledge is the core goal of the continual learning (CL) research field. Unfortunately, training a model on new data usually compromises the performance on past data. In the CL literature, this effect is referred to as catastrophic forgetting (CF). CF has been largely studied, and a plethora of methods have been proposed to address it on short sequences of non-overlapping tasks. In such setups, CF always leads to a quick and significant drop in performance in past tasks. Nevertheless, despite CF, recent work showed that SGD training on linear models accumulates knowledge in a CL regression setup. This phenomenon becomes especially visible when tasks reoccur. We might then wonder if DNNs trained with SGD or any standard gradient-based optimization accumulate knowledge in such a way. Such phenomena would have interesting consequences for applying DNNs to real continual scenarios. Indeed, standard gradient-based optimization methods are significantly less computationally expensive than existing CL algorithms. In this paper, we study the progressive knowledge accumulation (KA) in DNNs trained with gradient-based algorithms in long sequences of tasks with data re-occurrence. We propose a new framework, SCoLe (Scaling Continual Learning), to investigate KA and discover that catastrophic forgetting has a limited effect on DNNs trained with SGD. When trained on long sequences with data sparsely re-occurring, the overall accuracy improves, which might be counter-intuitive given the CF phenomenon. We empirically investigate KA in DNNs under various data occurrence frequencies and propose simple and scalable strategies to increase knowledge accumulation in DNNs.

With few exceptions, neural networks have been relying on backpropagation and gradient descent as the inference engine in order to learn the model parameters, because the closed-form Bayesian inference for neural networks has been considered to be intractable. In this paper, we show how we can leverage the tractable approximate Gaussian inference's (TAGI) capabilities to infer hidden states, rather than only using it for inferring the network's parameters. One novel aspect it allows is to infer hidden states through the imposition of constraints designed to achieve specific objectives, as illustrated through three examples: (1) the generation of adversarial-attack examples, (2) the usage of a neural network as a black-box optimization method, and (3) the application of inference on continuous-action reinforcement learning. These applications showcase how tasks that were previously reserved to gradient-based optimization approaches can now be approached with analytically tractable inference

We propose PyTorchGeoNodes, a differentiable module for reconstructing 3D objects from images using interpretable shape programs. In comparison to traditional CAD model retrieval methods, the use of shape programs for 3D reconstruction allows for reasoning about the semantic properties of reconstructed objects, editing, low memory footprint, etc. However, the utilization of shape programs for 3D scene understanding has been largely neglected in past works. As our main contribution, we enable gradient-based optimization by introducing a module that translates shape programs designed in Blender, for example, into efficient PyTorch code. We also provide a method that relies on PyTorchGeoNodes and is inspired by Monte Carlo Tree Search (MCTS) to jointly optimize discrete and continuous parameters of shape programs and reconstruct 3D objects for input scenes. In our experiments, we apply our algorithm to reconstruct 3D objects in the ScanNet dataset and evaluate our results against CAD model retrieval-based reconstructions. Our experiments indicate that our reconstructions match well the input scenes while enabling semantic reasoning about reconstructed objects.

Modeling and rendering photorealistic avatars is of crucial importance in many applications. Existing methods that build a 3D avatar from visual observations, however, struggle to reconstruct clothed humans. We introduce PhysAvatar, a novel framework that combines inverse rendering with inverse physics to automatically estimate the shape and appearance of a human from multi-view video data along with the physical parameters of the fabric of their clothes. For this purpose, we adopt a mesh-aligned 4D Gaussian technique for spatio-temporal mesh tracking as well as a physically based inverse renderer to estimate the intrinsic material properties. PhysAvatar integrates a physics simulator to estimate the physical parameters of the garments using gradient-based optimization in a principled manner. These novel capabilities enable PhysAvatar to create high-quality novel-view renderings of avatars dressed in loose-fitting clothes under motions and lighting conditions not seen in the training data. This marks a significant advancement towards modeling photorealistic digital humans using physically based inverse rendering with physics in the loop. Our project website is at: https://qingqing-zhao.github.io/PhysAvatar

In this work, we aim to teach robots to manipulate various thin-shell materials. Prior works studying thin-shell object manipulation mostly rely on heuristic policies or learn policies from real-world video demonstrations, and only focus on limited material types and tasks (e.g., cloth unfolding). However, these approaches face significant challenges when extended to a wider variety of thin-shell materials and a diverse range of tasks. While virtual simulations are shown to be effective in diverse robot skill learning and evaluation, prior thin-shell simulation environments only support a subset of thin-shell materials, which also limits their supported range of tasks. We introduce ThinShellLab - a fully differentiable simulation platform tailored for robotic interactions with diverse thin-shell materials possessing varying material properties, enabling flexible thin-shell manipulation skill learning and evaluation. Our experiments suggest that manipulating thin-shell objects presents several unique challenges: 1) thin-shell manipulation relies heavily on frictional forces due to the objects' co-dimensional nature, 2) the materials being manipulated are highly sensitive to minimal variations in interaction actions, and 3) the constant and frequent alteration in contact pairs makes trajectory optimization methods susceptible to local optima, and neither standard reinforcement learning algorithms nor trajectory optimization methods (either gradient-based or gradient-free) are able to solve the tasks alone. To overcome these challenges, we present an optimization scheme that couples sampling-based trajectory optimization and gradient-based optimization, boosting both learning efficiency and converged performance across various proposed tasks. In addition, the differentiable nature of our platform facilitates a smooth sim-to-real transition.

Reinforcement learning (RL) has gained increasing interest since the demonstration it was able to reach human performance on video game benchmarks using deep Q-learning (DQN). The current consensus for training neural networks on such complex environments is to rely on gradient-based optimization. Although alternative Bayesian deep learning methods exist, most of them still rely on gradient-based optimization, and they typically do not scale on benchmarks such as the Atari game environment. Moreover none of these approaches allow performing the analytical inference for the weights and biases defining the neural network. In this paper, we present how we can adapt the temporal difference Q-learning framework to make it compatible with the tractable approximate Gaussian inference (TAGI), which allows learning the parameters of a neural network using a closed-form analytical method. Throughout the experiments with on- and off-policy reinforcement learning approaches, we demonstrate that TAGI can reach a performance comparable to backpropagation-trained networks while using fewer hyperparameters, and without relying on gradient-based optimization.

We introduce WildTeaming, an automatic LLM safety red-teaming framework that mines in-the-wild user-chatbot interactions to discover 5.7K unique clusters of novel jailbreak tactics, and then composes multiple tactics for systematic exploration of novel jailbreaks. Compared to prior work that performed red-teaming via recruited human workers, gradient-based optimization, or iterative revision with LLMs, our work investigates jailbreaks from chatbot users who were not specifically instructed to break the system. WildTeaming reveals previously unidentified vulnerabilities of frontier LLMs, resulting in up to 4.6x more diverse and successful adversarial attacks compared to state-of-the-art jailbreak methods. While many datasets exist for jailbreak evaluation, very few open-source datasets exist for jailbreak training, as safety training data has been closed even when model weights are open. With WildTeaming we create WildJailbreak, a large-scale open-source synthetic safety dataset with 262K vanilla (direct request) and adversarial (complex jailbreak) prompt-response pairs. To mitigate exaggerated safety behaviors, WildJailbreak provides two contrastive types of queries: 1) harmful queries (vanilla & adversarial) and 2) benign queries that resemble harmful queries in form but contain no harm. As WildJailbreak considerably upgrades the quality and scale of existing safety resources, it uniquely enables us to examine the scaling effects of data and the interplay of data properties and model capabilities during safety training. Through extensive experiments, we identify the training properties that enable an ideal balance of safety behaviors: appropriate safeguarding without over-refusal, effective handling of vanilla and adversarial queries, and minimal, if any, decrease in general capabilities. All components of WildJailbeak contribute to achieving balanced safety behaviors of models.

Quantization is a promising solution for deploying large-scale language models (LLMs) on resource-constrained devices. Existing quantization approaches, however, rely on gradient-based optimization, regardless of it being post-training quantization (PTQ) or quantization-aware training (QAT), which becomes problematic for hyper-scale LLMs with billions of parameters. This overhead can be alleviated via recently proposed backpropagation-free PTQ methods; however, their performance is somewhat limited by their lack of consideration of inter-layer dependencies. In this paper, we thus propose a novel PTQ algorithm that considers inter-layer dependencies without relying on backpropagation. The fundamental concept involved is the development of attention-aware Hessian matrices, which facilitates the consideration of inter-layer dependencies within the attention module. Extensive experiments demonstrate that the proposed algorithm significantly outperforms conventional PTQ methods, particularly for low bit-widths.

Selecting hyperparameters in deep learning greatly impacts its effectiveness but requires manual effort and expertise. Recent works show that Bayesian model selection with Laplace approximations can allow to optimize such hyperparameters just like standard neural network parameters using gradients and on the training data. However, estimating a single hyperparameter gradient requires a pass through the entire dataset, limiting the scalability of such algorithms. In this work, we overcome this issue by introducing lower bounds to the linearized Laplace approximation of the marginal likelihood. In contrast to previous estimators, these bounds are amenable to stochastic-gradient-based optimization and allow to trade off estimation accuracy against computational complexity. We derive them using the function-space form of the linearized Laplace, which can be estimated using the neural tangent kernel. Experimentally, we show that the estimators can significantly accelerate gradient-based hyperparameter optimization.

Neural sequence-to-sequence models are currently the dominant approach in several natural language processing tasks, but require large parallel corpora. We present a sequence-to-sequence-to-sequence autoencoder (SEQ^3), consisting of two chained encoder-decoder pairs, with words used as a sequence of discrete latent variables. We apply the proposed model to unsupervised abstractive sentence compression, where the first and last sequences are the input and reconstructed sentences, respectively, while the middle sequence is the compressed sentence. Constraining the length of the latent word sequences forces the model to distill important information from the input. A pretrained language model, acting as a prior over the latent sequences, encourages the compressed sentences to be human-readable. Continuous relaxations enable us to sample from categorical distributions, allowing gradient-based optimization, unlike alternatives that rely on reinforcement learning. The proposed model does not require parallel text-summary pairs, achieving promising results in unsupervised sentence compression on benchmark datasets.

Differentiable sorting algorithms allow training with sorting and ranking supervision, where only the ordering or ranking of samples is known. Various methods have been proposed to address this challenge, ranging from optimal transport-based differentiable Sinkhorn sorting algorithms to making classic sorting networks differentiable. One problem of current differentiable sorting methods is that they are non-monotonic. To address this issue, we propose a novel relaxation of conditional swap operations that guarantees monotonicity in differentiable sorting networks. We introduce a family of sigmoid functions and prove that they produce differentiable sorting networks that are monotonic. Monotonicity ensures that the gradients always have the correct sign, which is an advantage in gradient-based optimization. We demonstrate that monotonic differentiable sorting networks improve upon previous differentiable sorting methods.

Aligning large language models (LLMs) with human objectives is crucial for real-world applications. However, fine-tuning LLMs for alignment often suffers from unstable training and requires substantial computing resources. Test-time alignment techniques, such as prompting and guided decoding, do not modify the underlying model, and their performance remains dependent on the original model's capabilities. To address these challenges, we propose aligning LLMs through representation editing. The core of our method is to view a pre-trained autoregressive LLM as a discrete-time stochastic dynamical system. To achieve alignment for specific objectives, we introduce external control signals into the state space of this language dynamical system. We train a value function directly on the hidden states according to the Bellman equation, enabling gradient-based optimization to obtain the optimal control signals at test time. Our experiments demonstrate that our method outperforms existing test-time alignment techniques while requiring significantly fewer resources compared to fine-tuning methods.

We introduce a gradient-based approach for the problem of Bayesian optimal experimental design to learn causal models in a batch setting -- a critical component for causal discovery from finite data where interventions can be costly or risky. Existing methods rely on greedy approximations to construct a batch of experiments while using black-box methods to optimize over a single target-state pair to intervene with. In this work, we completely dispose of the black-box optimization techniques and greedy heuristics and instead propose a conceptually simple end-to-end gradient-based optimization procedure to acquire a set of optimal intervention target-state pairs. Such a procedure enables parameterization of the design space to efficiently optimize over a batch of multi-target-state interventions, a setting which has hitherto not been explored due to its complexity. We demonstrate that our proposed method outperforms baselines and existing acquisition strategies in both single-target and multi-target settings across a number of synthetic datasets.

When scaled to hundreds of billions of parameters, pretrained language models such as GPT-3 (Brown et al., 2020) achieve remarkable few-shot performance. However, enormous amounts of compute are required for training and applying such big models, resulting in a large carbon footprint and making it difficult for researchers and practitioners to use them. We show that performance similar to GPT-3 can be obtained with language models that are much "greener" in that their parameter count is several orders of magnitude smaller. This is achieved by converting textual inputs into cloze questions that contain a task description, combined with gradient-based optimization; exploiting unlabeled data gives further improvements. We identify key factors required for successful natural language understanding with small language models.

We present a system for generating indoor scenes in response to text prompts. The prompts are not limited to a fixed vocabulary of scene descriptions, and the objects in generated scenes are not restricted to a fixed set of object categories -- we call this setting indoor scene generation. Unlike most prior work on indoor scene generation, our system does not require a large training dataset of existing 3D scenes. Instead, it leverages the world knowledge encoded in pre-trained large language models (LLMs) to synthesize programs in a domain-specific layout language that describe objects and spatial relations between them. Executing such a program produces a specification of a constraint satisfaction problem, which the system solves using a gradient-based optimization scheme to produce object positions and orientations. To produce object geometry, the system retrieves 3D meshes from a database. Unlike prior work which uses databases of category-annotated, mutually-aligned meshes, we develop a pipeline using vision-language models (VLMs) to retrieve meshes from massive databases of un-annotated, inconsistently-aligned meshes. Experimental evaluations show that our system outperforms generative models trained on 3D data for traditional, closed-universe scene generation tasks; it also outperforms a recent LLM-based layout generation method on open-universe scene generation.

3D reconstruction of dynamic scenes is a long-standing problem in computer graphics and increasingly difficult the less information is available. Shape-from-Template (SfT) methods aim to reconstruct a template-based geometry from RGB images or video sequences, often leveraging just a single monocular camera without depth information, such as regular smartphone recordings. Unfortunately, existing reconstruction methods are either unphysical and noisy or slow in optimization. To solve this problem, we propose a novel SfT reconstruction algorithm for cloth using a pre-trained neural surrogate model that is fast to evaluate, stable, and produces smooth reconstructions due to a regularizing physics simulation. Differentiable rendering of the simulated mesh enables pixel-wise comparisons between the reconstruction and a target video sequence that can be used for a gradient-based optimization procedure to extract not only shape information but also physical parameters such as stretching, shearing, or bending stiffness of the cloth. This allows to retain a precise, stable, and smooth reconstructed geometry while reducing the runtime by a factor of 400-500 compared to phi-SfT, a state-of-the-art physics-based SfT approach.

Recent research in mechanistic interpretability has attempted to reverse-engineer Transformer models by carefully inspecting network weights and activations. However, these approaches require considerable manual effort and still fall short of providing complete, faithful descriptions of the underlying algorithms. In this work, we introduce a procedure for training Transformers that are mechanistically interpretable by design. We build on RASP [Weiss et al., 2021], a programming language that can be compiled into Transformer weights. Instead of compiling human-written programs into Transformers, we design a modified Transformer that can be trained using gradient-based optimization and then automatically converted into a discrete, human-readable program. We refer to these models as Transformer Programs. To validate our approach, we learn Transformer Programs for a variety of problems, including an in-context learning task, a suite of algorithmic problems (e.g. sorting, recognizing Dyck languages), and NLP tasks including named entity recognition and text classification. The Transformer Programs can automatically find reasonable solutions, performing on par with standard Transformers of comparable size; and, more importantly, they are easy to interpret. To demonstrate these advantages, we convert Transformers into Python programs and use off-the-shelf code analysis tools to debug model errors and identify the "circuits" used to solve different sub-problems. We hope that Transformer Programs open a new path toward the goal of intrinsically interpretable machine learning.

Autoregressive models have achieved impressive results over a wide range of domains in terms of generation quality and downstream task performance. In the continuous domain, a key factor behind this success is the usage of quantized latent spaces (e.g., obtained via VQ-VAE autoencoders), which allow for dimensionality reduction and faster inference times. However, using existing pre-trained models to perform new non-trivial tasks is difficult since it requires additional fine-tuning or extensive training to elicit prompting. This paper introduces LASS as a way to perform vector-quantized Latent Autoregressive Source Separation (i.e., de-mixing an input signal into its constituent sources) without requiring additional gradient-based optimization or modifications of existing models. Our separation method relies on the Bayesian formulation in which the autoregressive models are the priors, and a discrete (non-parametric) likelihood function is constructed by performing frequency counts over latent sums of addend tokens. We test our method on images and audio with several sampling strategies (e.g., ancestral, beam search) showing competitive results with existing approaches in terms of separation quality while offering at the same time significant speedups in terms of inference time and scalability to higher dimensional data.

Our world is full of asymmetries. Gravity and wind can make reaching a place easier than coming back. Social artifacts such as genealogy charts and citation graphs are inherently directed. In reinforcement learning and control, optimal goal-reaching strategies are rarely reversible (symmetrical). Distance functions supported on these asymmetrical structures are called quasimetrics. Despite their common appearance, little research has been done on the learning of quasimetrics. Our theoretical analysis reveals that a common class of learning algorithms, including unconstrained multilayer perceptrons (MLPs), provably fails to learn a quasimetric consistent with training data. In contrast, our proposed Poisson Quasimetric Embedding (PQE) is the first quasimetric learning formulation that both is learnable with gradient-based optimization and enjoys strong performance guarantees. Experiments on random graphs, social graphs, and offline Q-learning demonstrate its effectiveness over many common baselines.

Physical simulators have been widely used in robot planning and control. Among them, differentiable simulators are particularly favored, as they can be incorporated into gradient-based optimization algorithms that are efficient in solving inverse problems such as optimal control and motion planning. Simulating deformable objects is, however, more challenging compared to rigid body dynamics. The underlying physical laws of deformable objects are more complex, and the resulting systems have orders of magnitude more degrees of freedom and therefore they are significantly more computationally expensive to simulate. Computing gradients with respect to physical design or controller parameters is typically even more computationally challenging. In this paper, we propose a real-time, differentiable hybrid Lagrangian-Eulerian physical simulator for deformable objects, ChainQueen, based on the Moving Least Squares Material Point Method (MLS-MPM). MLS-MPM can simulate deformable objects including contact and can be seamlessly incorporated into inference, control and co-design systems. We demonstrate that our simulator achieves high precision in both forward simulation and backward gradient computation. We have successfully employed it in a diverse set of control tasks for soft robots, including problems with nearly 3,000 decision variables.

Accommodating long sequences efficiently in autoregressive Transformers, especially within an extended context window, poses significant challenges due to the quadratic computational complexity and substantial KV memory requirements inherent in self-attention mechanisms. In this work, we introduce SPARSEK Attention, a novel sparse attention mechanism designed to overcome these computational and memory obstacles while maintaining performance. Our approach integrates a scoring network and a differentiable top-k mask operator, SPARSEK, to select a constant number of KV pairs for each query, thereby enabling gradient-based optimization. As a result, SPARSEK Attention offers linear time complexity and constant memory footprint during generation. Experimental results reveal that SPARSEK Attention outperforms previous sparse attention methods and provides significant speed improvements during both training and inference, particularly in language modeling and downstream tasks. Furthermore, our method can be seamlessly integrated into pre-trained Large Language Models (LLMs) with minimal fine-tuning, offering a practical solution for effectively managing long-range dependencies in diverse applications.

Fine-tuning large language models for different tasks can be costly and inefficient, and even methods that reduce the number of tuned parameters still require full gradient-based optimization. We propose HyperTuning, a novel approach to model adaptation that uses a hypermodel to generate task-specific parameters for a fixed downstream model. We demonstrate a simple setup for hypertuning with HyperT5, a T5-based hypermodel that produces soft prefixes or LoRA parameters for a frozen T5 model from few-shot examples. We train HyperT5 in two stages: first, hyperpretraining with a modified conditional language modeling objective that trains a hypermodel to generate parameters; second, multi-task fine-tuning (MTF) on a large number of diverse language tasks. We evaluate HyperT5 on P3, MetaICL and Super-NaturalInstructions datasets, and show that it can effectively generate parameters for unseen tasks. Moreover, we show that using hypermodel-generated parameters as initializations for further parameter-efficient fine-tuning improves performance. HyperTuning can thus be a flexible and efficient way to leverage large language models for diverse downstream applications.

Visual instruction tuning refines pre-trained Multimodal Large Language Models (MLLMs) to enhance their real-world task performance. However, the rapid expansion of visual instruction datasets introduces significant data redundancy, leading to excessive computational costs. Existing data selection methods predominantly rely on proxy models or loss-based metrics, both of which impose substantial computational overheads due to the necessity of model inference and backpropagation. To address this challenge, we propose PRISM, a novel training-free approach for efficient multimodal data selection. Unlike existing methods, PRISM eliminates the reliance on proxy models, warm-up pretraining, and gradient-based optimization. Instead, it leverages Pearson correlation analysis to quantify the intrinsic visual encoding properties of MLLMs, computing a task-specific correlation score to identify high-value instances. This not only enbles data-efficient selection,but maintains the original performance. Empirical evaluations across multiple MLLMs demonstrate that PRISM reduces the overall time required for visual instruction tuning and data selection to just 30% of conventional methods, while surpassing fully fine-tuned models across eight multimodal and three language understanding benchmarks, achieving a 101.7% relative improvement in final performance.

The emergence of quantum reinforcement learning (QRL) is propelled by advancements in quantum computing (QC) and machine learning (ML), particularly through quantum neural networks (QNN) built on variational quantum circuits (VQC). These advancements have proven successful in addressing sequential decision-making tasks. However, constructing effective QRL models demands significant expertise due to challenges in designing quantum circuit architectures, including data encoding and parameterized circuits, which profoundly influence model performance. In this paper, we propose addressing this challenge with differentiable quantum architecture search (DiffQAS), enabling trainable circuit parameters and structure weights using gradient-based optimization. Furthermore, we enhance training efficiency through asynchronous reinforcement learning (RL) methods facilitating parallel training. Through numerical simulations, we demonstrate that our proposed DiffQAS-QRL approach achieves performance comparable to manually-crafted circuit architectures across considered environments, showcasing stability across diverse scenarios. This methodology offers a pathway for designing QRL models without extensive quantum knowledge, ensuring robust performance and fostering broader application of QRL.

We initiate a principled study of algorithmic collective action on digital platforms that deploy machine learning algorithms. We propose a simple theoretical model of a collective interacting with a firm's learning algorithm. The collective pools the data of participating individuals and executes an algorithmic strategy by instructing participants how to modify their own data to achieve a collective goal. We investigate the consequences of this model in three fundamental learning-theoretic settings: the case of a nonparametric optimal learning algorithm, a parametric risk minimizer, and gradient-based optimization. In each setting, we come up with coordinated algorithmic strategies and characterize natural success criteria as a function of the collective's size. Complementing our theory, we conduct systematic experiments on a skill classification task involving tens of thousands of resumes from a gig platform for freelancers. Through more than two thousand model training runs of a BERT-like language model, we see a striking correspondence emerge between our empirical observations and the predictions made by our theory. Taken together, our theory and experiments broadly support the conclusion that algorithmic collectives of exceedingly small fractional size can exert significant control over a platform's learning algorithm.

This work considers gradient-based mesh optimization, where we iteratively optimize for a 3D surface mesh by representing it as the isosurface of a scalar field, an increasingly common paradigm in applications including photogrammetry, generative modeling, and inverse physics. Existing implementations adapt classic isosurface extraction algorithms like Marching Cubes or Dual Contouring; these techniques were designed to extract meshes from fixed, known fields, and in the optimization setting they lack the degrees of freedom to represent high-quality feature-preserving meshes, or suffer from numerical instabilities. We introduce FlexiCubes, an isosurface representation specifically designed for optimizing an unknown mesh with respect to geometric, visual, or even physical objectives. Our main insight is to introduce additional carefully-chosen parameters into the representation, which allow local flexible adjustments to the extracted mesh geometry and connectivity. These parameters are updated along with the underlying scalar field via automatic differentiation when optimizing for a downstream task. We base our extraction scheme on Dual Marching Cubes for improved topological properties, and present extensions to optionally generate tetrahedral and hierarchically-adaptive meshes. Extensive experiments validate FlexiCubes on both synthetic benchmarks and real-world applications, showing that it offers significant improvements in mesh quality and geometric fidelity.

Hyperparameter optimization can be formulated as a bilevel optimization problem, where the optimal parameters on the training set depend on the hyperparameters. We aim to adapt regularization hyperparameters for neural networks by fitting compact approximations to the best-response function, which maps hyperparameters to optimal weights and biases. We show how to construct scalable best-response approximations for neural networks by modeling the best-response as a single network whose hidden units are gated conditionally on the regularizer. We justify this approximation by showing the exact best-response for a shallow linear network with L2-regularized Jacobian can be represented by a similar gating mechanism. We fit this model using a gradient-based hyperparameter optimization algorithm which alternates between approximating the best-response around the current hyperparameters and optimizing the hyperparameters using the approximate best-response function. Unlike other gradient-based approaches, we do not require differentiating the training loss with respect to the hyperparameters, allowing us to tune discrete hyperparameters, data augmentation hyperparameters, and dropout probabilities. Because the hyperparameters are adapted online, our approach discovers hyperparameter schedules that can outperform fixed hyperparameter values. Empirically, our approach outperforms competing hyperparameter optimization methods on large-scale deep learning problems. We call our networks, which update their own hyperparameters online during training, Self-Tuning Networks (STNs).

We focus on developing efficient and reliable policy optimization strategies for robot learning with real-world data. In recent years, policy gradient methods have emerged as a promising paradigm for training control policies in simulation. However, these approaches often remain too data inefficient or unreliable to train on real robotic hardware. In this paper we introduce a novel policy gradient-based policy optimization framework which systematically leverages a (possibly highly simplified) first-principles model and enables learning precise control policies with limited amounts of real-world data. Our approach 1) uses the derivatives of the model to produce sample-efficient estimates of the policy gradient and 2) uses the model to design a low-level tracking controller, which is embedded in the policy class. Theoretical analysis provides insight into how the presence of this feedback controller addresses overcomes key limitations of stand-alone policy gradient methods, while hardware experiments with a small car and quadruped demonstrate that our approach can learn precise control strategies reliably and with only minutes of real-world data.

Transformers have become the dominant model in deep learning, but the reason for their superior performance is poorly understood. Here, we hypothesize that the strong performance of Transformers stems from an architectural bias towards mesa-optimization, a learned process running within the forward pass of a model consisting of the following two steps: (i) the construction of an internal learning objective, and (ii) its corresponding solution found through optimization. To test this hypothesis, we reverse-engineer a series of autoregressive Transformers trained on simple sequence modeling tasks, uncovering underlying gradient-based mesa-optimization algorithms driving the generation of predictions. Moreover, we show that the learned forward-pass optimization algorithm can be immediately repurposed to solve supervised few-shot tasks, suggesting that mesa-optimization might underlie the in-context learning capabilities of large language models. Finally, we propose a novel self-attention layer, the mesa-layer, that explicitly and efficiently solves optimization problems specified in context. We find that this layer can lead to improved performance in synthetic and preliminary language modeling experiments, adding weight to our hypothesis that mesa-optimization is an important operation hidden within the weights of trained Transformers.

Despite advances in AI alignment, language models (LM) remain vulnerable to adversarial attacks or jailbreaking, in which adversaries modify input prompts to induce harmful behavior. While some defenses have been proposed, they focus on narrow threat models and fall short of a strong defense, which we posit should be effective, universal, and practical. To achieve this, we propose the first adversarial objective for defending LMs against jailbreaking attacks and an algorithm, robust prompt optimization (RPO), that uses gradient-based token optimization to enforce harmless outputs. This results in an easily accessible suffix that significantly improves robustness to both jailbreaks seen during optimization and unknown, held-out jailbreaks, reducing the attack success rate on Starling-7B from 84% to 8.66% across 20 jailbreaks. In addition, we find that RPO has a minor effect on normal LM use, is successful under adaptive attacks, and can transfer to black-box models, reducing the success rate of the strongest attack on GPT-4 from 92% to 6%.

Multi-objective optimization problems are ubiquitous in robotics, e.g., the optimization of a robot manipulation task requires a joint consideration of grasp pose configurations, collisions and joint limits. While some demands can be easily hand-designed, e.g., the smoothness of a trajectory, several task-specific objectives need to be learned from data. This work introduces a method for learning data-driven SE(3) cost functions as diffusion models. Diffusion models can represent highly-expressive multimodal distributions and exhibit proper gradients over the entire space due to their score-matching training objective. Learning costs as diffusion models allows their seamless integration with other costs into a single differentiable objective function, enabling joint gradient-based motion optimization. In this work, we focus on learning SE(3) diffusion models for 6DoF grasping, giving rise to a novel framework for joint grasp and motion optimization without needing to decouple grasp selection from trajectory generation. We evaluate the representation power of our SE(3) diffusion models w.r.t. classical generative models, and we showcase the superior performance of our proposed optimization framework in a series of simulated and real-world robotic manipulation tasks against representative baselines.

We propose an algorithm for inexpensive gradient-based hyperparameter optimization that combines the implicit function theorem (IFT) with efficient inverse Hessian approximations. We present results about the relationship between the IFT and differentiating through optimization, motivating our algorithm. We use the proposed approach to train modern network architectures with millions of weights and millions of hyper-parameters. For example, we learn a data-augmentation network - where every weight is a hyperparameter tuned for validation performance - outputting augmented training examples. Jointly tuning weights and hyperparameters with our approach is only a few times more costly in memory and compute than standard training.

Previous efforts have managed to generate production-ready 3D assets from text or images. However, these methods primarily employ NeRF or 3D Gaussian representations, which are not adept at producing smooth, high-quality geometries required by modern rendering pipelines. In this paper, we propose LDM, a novel feed-forward framework capable of generating high-fidelity, illumination-decoupled textured mesh from a single image or text prompts. We firstly utilize a multi-view diffusion model to generate sparse multi-view inputs from single images or text prompts, and then a transformer-based model is trained to predict a tensorial SDF field from these sparse multi-view image inputs. Finally, we employ a gradient-based mesh optimization layer to refine this model, enabling it to produce an SDF field from which high-quality textured meshes can be extracted. Extensive experiments demonstrate that our method can generate diverse, high-quality 3D mesh assets with corresponding decomposed RGB textures within seconds.

Recent years have seen considerable progress in the continual training of deep neural networks, predominantly thanks to approaches that add replay or regularization terms to the loss function to approximate the joint loss over all tasks so far. However, we show that even with a perfect approximation to the joint loss, these approaches still suffer from temporary but substantial forgetting when starting to train on a new task. Motivated by this 'stability gap', we propose that continual learning strategies should focus not only on the optimization objective, but also on the way this objective is optimized. While there is some continual learning work that alters the optimization trajectory (e.g., using gradient projection techniques), this line of research is positioned as alternative to improving the optimization objective, while we argue it should be complementary. To evaluate the merits of our proposition, we plan to combine replay-approximated joint objectives with gradient projection-based optimization routines to test whether the addition of the latter provides benefits in terms of (1) alleviating the stability gap, (2) increasing the learning efficiency and (3) improving the final learning outcome.

Recent advances in large language models have brought immense value to the world, with their superior capabilities stemming from the massive number of parameters they utilize. However, even the GPUs with the highest memory capacities, currently peaking at 80GB, are far from sufficient to accommodate these vast parameters and their associated optimizer states when conducting stochastic gradient descent-based optimization. One approach to hosting such huge models is to aggregate device memory from many GPUs. However, this approach introduces prohibitive costs for most academic researchers, who always have a limited budget for many high-end GPU servers. In this paper, we focus on huge model fine-tuning on a single, even low-end, GPU in a commodity server, which is accessible to most AI researchers. In such a scenario, the state-of-the-art work ZeRO-Infinity suffers from two severe issues when running in a commodity server: 1) low GPU utilization due to inefficient swapping, and 2) limited trainable model size due to CPU memory capacity. The underlying reason is that ZeRO-Infinity is optimized for running on high-end GPU servers. To this end, we present Fuyou, a low-cost training framework that enables efficient 100B huge model fine-tuning on a low-end server with a low-end GPU and limited CPU memory capacity. The key idea is to add the SSD-CPU communication as an optimization dimension and thus carefully co-optimize computation and data swapping from a systematic approach to maximize GPU utilization. The experimental results show that 1) Fuyou is able to fine-tune 175B GPT-3 on a consumer GPU RTX 4090 with high GPU utilization, while ZeRO-Infinity fails to fine-tune; and 2) when training a small GPT-3 13B model, Fuyou achieves 156 TFLOPS on an RTX 4090 GPU while ZeRO-Infinity only achieves 45 TFLOPS.

To measure the difference between two probability distributions, referred to as the source and target, respectively, we exploit both the chain rule and Bayes' theorem to construct conditional transport (CT), which is constituted by both a forward component and a backward one. The forward CT is the expected cost of moving a source data point to a target one, with their joint distribution defined by the product of the source probability density function (PDF) and a source-dependent conditional distribution, which is related to the target PDF via Bayes' theorem. The backward CT is defined by reversing the direction. The CT cost can be approximated by replacing the source and target PDFs with their discrete empirical distributions supported on mini-batches, making it amenable to implicit distributions and stochastic gradient descent-based optimization. When applied to train a generative model, CT is shown to strike a good balance between mode-covering and mode-seeking behaviors and strongly resist mode collapse. On a wide variety of benchmark datasets for generative modeling, substituting the default statistical distance of an existing generative adversarial network with CT is shown to consistently improve the performance. PyTorch code is provided.

In-context learning (ICL) has shown impressive results in few-shot learning tasks, yet its underlying mechanism is still not fully understood. A recent line of work suggests that ICL performs gradient descent (GD)-based optimization implicitly. While appealing, much of the research focuses on simplified settings, where the parameters of a shallow model are optimized. In this work, we revisit evidence for ICL-GD correspondence on realistic NLP tasks and models. We find gaps in evaluation, both in terms of problematic metrics and insufficient baselines. We show that surprisingly, even untrained models achieve comparable ICL-GD similarity scores despite not exhibiting ICL. Next, we explore a major discrepancy in the flow of information throughout the model between ICL and GD, which we term Layer Causality. We propose a simple GD-based optimization procedure that respects layer causality, and show it improves similarity scores significantly.

Recent representation learning approaches enhance neural topic models by optimizing the weighted linear combination of the evidence lower bound (ELBO) of the log-likelihood and the contrastive learning objective that contrasts pairs of input documents. However, document-level contrastive learning might capture low-level mutual information, such as word ratio, which disturbs topic modeling. Moreover, there is a potential conflict between the ELBO loss that memorizes input details for better reconstruction quality, and the contrastive loss which attempts to learn topic representations that generalize among input documents. To address these issues, we first introduce a novel contrastive learning method oriented towards sets of topic vectors to capture useful semantics that are shared among a set of input documents. Secondly, we explicitly cast contrastive topic modeling as a gradient-based multi-objective optimization problem, with the goal of achieving a Pareto stationary solution that balances the trade-off between the ELBO and the contrastive objective. Extensive experiments demonstrate that our framework consistently produces higher-performing neural topic models in terms of topic coherence, topic diversity, and downstream performance.

Inverse design refers to the problem of optimizing the input of an objective function in order to enact a target outcome. For many real-world engineering problems, the objective function takes the form of a simulator that predicts how the system state will evolve over time, and the design challenge is to optimize the initial conditions that lead to a target outcome. Recent developments in learned simulation have shown that graph neural networks (GNNs) can be used for accurate, efficient, differentiable estimation of simulator dynamics, and support high-quality design optimization with gradient- or sampling-based optimization procedures. However, optimizing designs from scratch requires many expensive model queries, and these procedures exhibit basic failures on either non-convex or high-dimensional problems.In this work, we show how denoising diffusion models (DDMs) can be used to solve inverse design problems efficiently and propose a particle sampling algorithm for further improving their efficiency. We perform experiments on a number of fluid dynamics design challenges, and find that our approach substantially reduces the number of calls to the simulator compared to standard techniques.

In this paper, we present a cross-entropy optimization method for hyperparameter optimization in stochastic gradient-based approaches to train deep neural networks. The value of a hyperparameter of a learning algorithm often has great impact on the performance of a model such as the convergence speed, the generalization performance metrics, etc. While in some cases the hyperparameters of a learning algorithm can be part of learning parameters, in other scenarios the hyperparameters of a stochastic optimization algorithm such as Adam [5] and its variants are either fixed as a constant or are kept changing in a monotonic way over time. We give an in-depth analysis of the presented method in the framework of expectation maximization (EM). The presented algorithm of cross-entropy optimization for hyperparameter optimization of a learning algorithm (CEHPO) can be equally applicable to other areas of optimization problems in deep learning. We hope that the presented methods can provide different perspectives and offer some insights for optimization problems in different areas of machine learning and beyond.

Large language models (LLMs) fine-tuned on multimodal financial data have demonstrated impressive reasoning capabilities in various financial tasks. However, they often struggle with multi-step, goal-oriented scenarios in interactive financial markets, such as trading, where complex agentic approaches are required to improve decision-making. To address this, we propose FLAG-Trader, a unified architecture integrating linguistic processing (via LLMs) with gradient-driven reinforcement learning (RL) policy optimization, in which a partially fine-tuned LLM acts as the policy network, leveraging pre-trained knowledge while adapting to the financial domain through parameter-efficient fine-tuning. Through policy gradient optimization driven by trading rewards, our framework not only enhances LLM performance in trading but also improves results on other financial-domain tasks. We present extensive empirical evidence to validate these enhancements.

In a compound AI system, components such as an LLM call, a retriever, a code interpreter, or tools are interconnected. The system's behavior is primarily driven by parameters such as instructions or tool definitions. Recent advancements enable end-to-end optimization of these parameters using an LLM. Notably, leveraging an LLM as an optimizer is particularly efficient because it avoids gradient computation and can generate complex code and instructions. This paper presents a survey of the principles and emerging trends in LLM-based optimization of compound AI systems. It covers archetypes of compound AI systems, approaches to LLM-based end-to-end optimization, and insights into future directions and broader impacts. Importantly, this survey uses concepts from program analysis to provide a unified view of how an LLM optimizer is prompted to optimize a compound AI system. The exhaustive list of paper is provided at https://github.com/linyuhongg/LLM-based-Optimization-of-Compound-AI-Systems.

We study the problem of convergence to a stationary point in zero-sum games. We propose competitive gradient optimization (CGO ), a gradient-based method that incorporates the interactions between the two players in zero-sum games for optimization updates. We provide continuous-time analysis of CGO and its convergence properties while showing that in the continuous limit, CGO predecessors degenerate to their gradient descent ascent (GDA) variants. We provide a rate of convergence to stationary points and further propose a generalized class of alpha-coherent function for which we provide convergence analysis. We show that for strictly alpha-coherent functions, our algorithm convergences to a saddle point. Moreover, we propose optimistic CGO (OCGO), an optimistic variant, for which we show convergence rate to saddle points in alpha-coherent class of functions.

Quantization has become a crucial step for the efficient deployment of deep neural networks, where floating point operations are converted to simpler fixed point operations. In its most naive form, it simply consists in a combination of scaling and rounding transformations, leading to either a limited compression rate or a significant accuracy drop. Recently, Gradient-based post-training quantization (GPTQ) methods appears to be constitute a suitable trade-off between such simple methods and more powerful, yet expensive Quantization-Aware Training (QAT) approaches, particularly when attempting to quantize LLMs, where scalability of the quantization process is of paramount importance. GPTQ essentially consists in learning the rounding operation using a small calibration set. In this work, we challenge common choices in GPTQ methods. In particular, we show that the process is, to a certain extent, robust to a number of variables (weight selection, feature augmentation, choice of calibration set). More importantly, we derive a number of best practices for designing more efficient and scalable GPTQ methods, regarding the problem formulation (loss, degrees of freedom, use of non-uniform quantization schemes) or optimization process (choice of variable and optimizer). Lastly, we propose a novel importance-based mixed-precision technique. Those guidelines lead to significant performance improvements on all the tested state-of-the-art GPTQ methods and networks (e.g. +6.819 points on ViT for 4-bit quantization), paving the way for the design of scalable, yet effective quantization methods.

Weight sharing is a fundamental concept in neural architecture search (NAS), enabling gradient-based methods to explore cell-based architecture spaces significantly faster than traditional blackbox approaches. In parallel, weight entanglement has emerged as a technique for intricate parameter sharing among architectures within macro-level search spaces. %However, the macro structure of such spaces poses compatibility challenges for gradient-based NAS methods. %As a result, blackbox optimization methods have been commonly employed, particularly in conjunction with supernet training, to maintain search efficiency. %Due to the inherent differences in the structure of these search spaces, these Since weight-entanglement poses compatibility challenges for gradient-based NAS methods, these two paradigms have largely developed independently in parallel sub-communities. This paper aims to bridge the gap between these sub-communities by proposing a novel scheme to adapt gradient-based methods for weight-entangled spaces. This enables us to conduct an in-depth comparative assessment and analysis of the performance of gradient-based NAS in weight-entangled search spaces. Our findings reveal that this integration of weight-entanglement and gradient-based NAS brings forth the various benefits of gradient-based methods (enhanced performance, improved supernet training properties and superior any-time performance), while preserving the memory efficiency of weight-entangled spaces. The code for our work is openly accessible https://anonymous.4open.science/r/TangleNAS-527C{here}

Diffusion models have emerged as a powerful tool rivaling GANs in generating high-quality samples with improved fidelity, flexibility, and robustness. A key component of these models is to learn the score function through score matching. Despite empirical success on various tasks, it remains unclear whether gradient-based algorithms can learn the score function with a provable accuracy. As a first step toward answering this question, this paper establishes a mathematical framework for analyzing score estimation using neural networks trained by gradient descent. Our analysis covers both the optimization and the generalization aspects of the learning procedure. In particular, we propose a parametric form to formulate the denoising score-matching problem as a regression with noisy labels. Compared to the standard supervised learning setup, the score-matching problem introduces distinct challenges, including unbounded input, vector-valued output, and an additional time variable, preventing existing techniques from being applied directly. In this paper, we show that with proper designs, the evolution of neural networks during training can be accurately modeled by a series of kernel regression tasks. Furthermore, by applying an early-stopping rule for gradient descent and leveraging recent developments in neural tangent kernels, we establish the first generalization error (sample complexity) bounds for learning the score function with neural networks, despite the presence of noise in the observations. Our analysis is grounded in a novel parametric form of the neural network and an innovative connection between score matching and regression analysis, facilitating the application of advanced statistical and optimization techniques.

Recent months have seen the emergence of a powerful new trend in which large language models (LLMs) are augmented to become autonomous language agents capable of performing objective oriented multi-step tasks on their own, rather than merely responding to queries from human users. Most existing language agents, however, are not optimized using environment-specific rewards. Although some agents enable iterative refinement through verbal feedback, they do not reason and plan in ways that are compatible with gradient-based learning from rewards. This paper introduces a principled framework for reinforcing large language agents by learning a retrospective model, which automatically tunes the language agent prompts from environment feedback through policy gradient. Specifically, our proposed agent architecture learns from rewards across multiple environments and tasks, for fine-tuning a pre-trained language model which refines the language agent prompt by summarizing the root cause of prior failed attempts and proposing action plans. Experimental results on various tasks demonstrate that the language agents improve over time and that our approach considerably outperforms baselines that do not properly leverage gradients from the environment. This demonstrates that using policy gradient optimization to improve language agents, for which we believe our work is one of the first, seems promising and can be applied to optimize other models in the agent architecture to enhance agent performances over time.

Existing training-time safety alignment techniques for large language models (LLMs) remain vulnerable to jailbreak attacks. Direct preference optimization (DPO), a widely deployed alignment method, exhibits limitations in both experimental and theoretical contexts as its loss function proves suboptimal for refusal learning. Through gradient-based analysis, we identify these shortcomings and propose an improved safety alignment that disentangles DPO objectives into two components: (1) robust refusal training, which encourages refusal even when partial unsafe generations are produced, and (2) targeted unlearning of harmful knowledge. This approach significantly increases LLM robustness against a wide range of jailbreak attacks, including prefilling, suffix, and multi-turn attacks across both in-distribution and out-of-distribution scenarios. Furthermore, we introduce a method to emphasize critical refusal tokens by incorporating a reward-based token-level weighting mechanism for refusal learning, which further improves the robustness against adversarial exploits. Our research also suggests that robustness to jailbreak attacks is correlated with token distribution shifts in the training process and internal representations of refusal and harmful tokens, offering valuable directions for future research in LLM safety alignment. The code is available at https://github.com/wicai24/DOOR-Alignment

Various optimal gradient-based algorithms have been developed for smooth nonconvex optimization. However, many nonconvex machine learning problems do not belong to the class of smooth functions and therefore the existing algorithms are sub-optimal. Instead, these problems have been shown to satisfy certain generalized-smooth conditions, which have not been well understood in the existing literature. In this paper, we propose a notion of alpha-symmetric generalized-smoothness that extends the existing notions and covers many important functions such as high-order polynomials and exponential functions. We study the fundamental properties and establish descent lemmas for the functions in this class. Then, to solve such a large class of nonconvex problems, we design a special deterministic normalized gradient descent algorithm that achieves the optimal iteration complexity O(epsilon^{-2}), and also prove that the popular SPIDER variance reduction algorithm achieves the optimal sample complexity O(epsilon^{-3}) in the stochastic setting. Our results show that solving generalized-smooth nonconvex problems is as efficient as solving smooth nonconvex problems.

This paper presents a new approach and algorithm for solving a class of constrained Bi-Level Optimization (BLO) problems in which the lower-level problem involves constraints coupling both upper-level and lower-level variables. Such problems have recently gained significant attention due to their broad applicability in machine learning. However, conventional gradient-based methods unavoidably rely on computationally intensive calculations related to the Hessian matrix. To address this challenge, we begin by devising a smooth proximal Lagrangian value function to handle the constrained lower-level problem. Utilizing this construct, we introduce a single-level reformulation for constrained BLOs that transforms the original BLO problem into an equivalent optimization problem with smooth constraints. Enabled by this reformulation, we develop a Hessian-free gradient-based algorithm-termed proximal Lagrangian Value function-based Hessian-free Bi-level Algorithm (LV-HBA)-that is straightforward to implement in a single loop manner. Consequently, LV-HBA is especially well-suited for machine learning applications. Furthermore, we offer non-asymptotic convergence analysis for LV-HBA, eliminating the need for traditional strong convexity assumptions for the lower-level problem while also being capable of accommodating non-singleton scenarios. Empirical results substantiate the algorithm's superior practical performance.

Is the lottery ticket phenomenon an idiosyncrasy of gradient-based training or does it generalize to evolutionary optimization? In this paper we establish the existence of highly sparse trainable initializations for evolution strategies (ES) and characterize qualitative differences compared to gradient descent (GD)-based sparse training. We introduce a novel signal-to-noise iterative pruning procedure, which incorporates loss curvature information into the network pruning step. This can enable the discovery of even sparser trainable network initializations when using black-box evolution as compared to GD-based optimization. Furthermore, we find that these initializations encode an inductive bias, which transfers across different ES, related tasks and even to GD-based training. Finally, we compare the local optima resulting from the different optimization paradigms and sparsity levels. In contrast to GD, ES explore diverse and flat local optima and do not preserve linear mode connectivity across sparsity levels and independent runs. The results highlight qualitative differences between evolution and gradient-based learning dynamics, which can be uncovered by the study of iterative pruning procedures.

We consider the distributionally robust optimization (DRO) problem with spectral risk-based uncertainty set and f-divergence penalty. This formulation includes common risk-sensitive learning objectives such as regularized condition value-at-risk (CVaR) and average top-k loss. We present Prospect, a stochastic gradient-based algorithm that only requires tuning a single learning rate hyperparameter, and prove that it enjoys linear convergence for smooth regularized losses. This contrasts with previous algorithms that either require tuning multiple hyperparameters or potentially fail to converge due to biased gradient estimates or inadequate regularization. Empirically, we show that Prospect can converge 2-3times faster than baselines such as stochastic gradient and stochastic saddle-point methods on distribution shift and fairness benchmarks spanning tabular, vision, and language domains.

Profile extrusion is a continuous production process for manufacturing plastic profiles from molten polymer. Especially interesting is the design of the die, through which the melt is pressed to attain the desired shape. However, due to an inhomogeneous velocity distribution at the die exit or residual stresses inside the extrudate, the final shape of the manufactured part often deviates from the desired one. To avoid these deviations, the shape of the die can be computationally optimized, which has already been investigated in the literature using classical optimization approaches. A new approach in the field of shape optimization is the utilization of Reinforcement Learning (RL) as a learning-based optimization algorithm. RL is based on trial-and-error interactions of an agent with an environment. For each action, the agent is rewarded and informed about the subsequent state of the environment. While not necessarily superior to classical, e.g., gradient-based or evolutionary, optimization algorithms for one single problem, RL techniques are expected to perform especially well when similar optimization tasks are repeated since the agent learns a more general strategy for generating optimal shapes instead of concentrating on just one single problem. In this work, we investigate this approach by applying it to two 2D test cases. The flow-channel geometry can be modified by the RL agent using so-called Free-Form Deformation, a method where the computational mesh is embedded into a transformation spline, which is then manipulated based on the control-point positions. In particular, we investigate the impact of utilizing different agents on the training progress and the potential of wall time saving by utilizing multiple environments during training.

Many problems in machine learning involve bilevel optimization (BLO), including hyperparameter optimization, meta-learning, and dataset distillation. Bilevel problems consist of two nested sub-problems, called the outer and inner problems, respectively. In practice, often at least one of these sub-problems is overparameterized. In this case, there are many ways to choose among optima that achieve equivalent objective values. Inspired by recent studies of the implicit bias induced by optimization algorithms in single-level optimization, we investigate the implicit bias of gradient-based algorithms for bilevel optimization. We delineate two standard BLO methods -- cold-start and warm-start -- and show that the converged solution or long-run behavior depends to a large degree on these and other algorithmic choices, such as the hypergradient approximation. We also show that the inner solutions obtained by warm-start BLO can encode a surprising amount of information about the outer objective, even when the outer parameters are low-dimensional. We believe that implicit bias deserves as central a role in the study of bilevel optimization as it has attained in the study of single-level neural net optimization.

Merging models fine-tuned from a common, extensively pre-trained large model but specialized for different tasks has been demonstrated as a cheap and scalable strategy to construct a multi-task model that performs well across diverse tasks. Recent research, exemplified by task arithmetic, highlights that this multi-task model can be derived through arithmetic operations on task vectors. Nevertheless, current merging techniques frequently resolve potential conflicts among parameters from task-specific models by evaluating individual attributes, such as the parameters' magnitude or sign, overlooking their collective impact on the overall functionality of the model. In this work, we propose the CONtinuous relaxation of disCRETE (Concrete) subspace learning method to identify a common low-dimensional subspace and utilize its shared information to track the interference problem without sacrificing much performance. Specifically, we model the problem as a bi-level optimization problem and introduce a meta-learning framework to find the Concrete subspace mask through gradient-based techniques. At the upper level, we focus on learning a shared Concrete mask to identify the subspace, while at the inner level, model merging is performed to maximize the performance of the merged model. We conduct extensive experiments on both vision domain and language domain, and the results demonstrate the effectiveness of our method. The code is available at https://github.com/tanganke/subspace_fusion

Optimization is a ubiquitous modeling tool and is often deployed in settings which repeatedly solve similar instances of the same problem. Amortized optimization methods use learning to predict the solutions to problems in these settings, exploiting the shared structure between similar problem instances. These methods have been crucial in variational inference and reinforcement learning and are capable of solving optimization problems many orders of magnitudes times faster than traditional optimization methods that do not use amortization. This tutorial presents an introduction to the amortized optimization foundations behind these advancements and overviews their applications in variational inference, sparse coding, gradient-based meta-learning, control, reinforcement learning, convex optimization, optimal transport, and deep equilibrium networks. The source code for this tutorial is available at https://github.com/facebookresearch/amortized-optimization-tutorial.

Optimization problems with nonlinear cost functions and combinatorial constraints appear in many real-world applications but remain challenging to solve efficiently compared to their linear counterparts. To bridge this gap, we propose SurCo that learns linear text{Sur}rogate costs which can be used in existing text{Co}mbinatorial solvers to output good solutions to the original nonlinear combinatorial optimization problem. The surrogate costs are learned end-to-end with nonlinear loss by differentiating through the linear surrogate solver, combining the flexibility of gradient-based methods with the structure of linear combinatorial optimization. We propose three SurCo variants: SurCo-zero for individual nonlinear problems, SurCo-prior for problem distributions, and SurCo-hybrid to combine both distribution and problem-specific information. We give theoretical intuition motivating SurCo, and evaluate it empirically. Experiments show that SurCo finds better solutions faster than state-of-the-art and domain expert approaches in real-world optimization problems such as embedding table sharding, inverse photonic design, and nonlinear route planning.

Accuracy and speed are critical in image editing tasks. Pan et al. introduced a drag-based image editing framework that achieves pixel-level control using Generative Adversarial Networks (GANs). A flurry of subsequent studies enhanced this framework's generality by leveraging large-scale diffusion models. However, these methods often suffer from inordinately long processing times (exceeding 1 minute per edit) and low success rates. Addressing these issues head on, we present InstaDrag, a rapid approach enabling high quality drag-based image editing in ~1 second. Unlike most previous methods, we redefine drag-based editing as a conditional generation task, eliminating the need for time-consuming latent optimization or gradient-based guidance during inference. In addition, the design of our pipeline allows us to train our model on large-scale paired video frames, which contain rich motion information such as object translations, changing poses and orientations, zooming in and out, etc. By learning from videos, our approach can significantly outperform previous methods in terms of accuracy and consistency. Despite being trained solely on videos, our model generalizes well to perform local shape deformations not presented in the training data (e.g., lengthening of hair, twisting rainbows, etc.). Extensive qualitative and quantitative evaluations on benchmark datasets corroborate the superiority of our approach. The code and model will be released at https://github.com/magic-research/InstaDrag.

Recurrent neural networks (RNNs) are widely used throughout neuroscience as models of local neural activity. Many properties of single RNNs are well characterized theoretically, but experimental neuroscience has moved in the direction of studying multiple interacting areas, and RNN theory needs to be likewise extended. We take a constructive approach towards this problem, leveraging tools from nonlinear control theory and machine learning to characterize when combinations of stable RNNs will themselves be stable. Importantly, we derive conditions which allow for massive feedback connections between interacting RNNs. We parameterize these conditions for easy optimization using gradient-based techniques, and show that stability-constrained "networks of networks" can perform well on challenging sequential-processing benchmark tasks. Altogether, our results provide a principled approach towards understanding distributed, modular function in the brain.

Differentiable architecture search (DARTS) yields highly efficient gradient-based neural architecture search (NAS) by relaxing the discrete operation selection to optimize continuous architecture parameters that maps NAS from the discrete optimization to a continuous problem. DARTS then remaps the relaxed supernet back to the discrete space by one-off post-search pruning to obtain the final architecture (finalnet). Some emerging works argue that this remap is inherently prone to mismatch the network between training and evaluation which leads to performance discrepancy and even model collapse in extreme cases. We propose to close the gap between the relaxed supernet in training and the pruned finalnet in evaluation through utilizing small temperature to sparsify the continuous distribution in the training phase. To this end, we first formulate sparse-noisy softmax to get around gradient saturation. We then propose an exponential temperature schedule to better control the outbound distribution and elaborate an entropy-based adaptive scheme to finally achieve the enhancement. We conduct extensive experiments to verify the efficiency and efficacy of our method.

Large Language Models (LLMs) enable a new ecosystem with many downstream applications, called LLM applications, with different natural language processing tasks. The functionality and performance of an LLM application highly depend on its system prompt, which instructs the backend LLM on what task to perform. Therefore, an LLM application developer often keeps a system prompt confidential to protect its intellectual property. As a result, a natural attack, called prompt leaking, is to steal the system prompt from an LLM application, which compromises the developer's intellectual property. Existing prompt leaking attacks primarily rely on manually crafted queries, and thus achieve limited effectiveness. In this paper, we design a novel, closed-box prompt leaking attack framework, called PLeak, to optimize an adversarial query such that when the attacker sends it to a target LLM application, its response reveals its own system prompt. We formulate finding such an adversarial query as an optimization problem and solve it with a gradient-based method approximately. Our key idea is to break down the optimization goal by optimizing adversary queries for system prompts incrementally, i.e., starting from the first few tokens of each system prompt step by step until the entire length of the system prompt. We evaluate PLeak in both offline settings and for real-world LLM applications, e.g., those on Poe, a popular platform hosting such applications. Our results show that PLeak can effectively leak system prompts and significantly outperforms not only baselines that manually curate queries but also baselines with optimized queries that are modified and adapted from existing jailbreaking attacks. We responsibly reported the issues to Poe and are still waiting for their response. Our implementation is available at this repository: https://github.com/BHui97/PLeak.

We study differentially private (DP) machine learning algorithms as instances of noisy fixed-point iterations, in order to derive privacy and utility results from this well-studied framework. We show that this new perspective recovers popular private gradient-based methods like DP-SGD and provides a principled way to design and analyze new private optimization algorithms in a flexible manner. Focusing on the widely-used Alternating Directions Method of Multipliers (ADMM) method, we use our general framework to derive novel private ADMM algorithms for centralized, federated and fully decentralized learning. For these three algorithms, we establish strong privacy guarantees leveraging privacy amplification by iteration and by subsampling. Finally, we provide utility guarantees using a unified analysis that exploits a recent linear convergence result for noisy fixed-point iterations.

The existing fine-tuning paradigm for language models is brittle in knowledge editing scenarios, where the model must incorporate new information without extensive retraining. This brittleness often results in overfitting, reduced performance, and unnatural language generation. To address this, we propose Consistent In-Context Editing (ICE), a novel approach that leverages the model's in-context learning capability to tune toward a contextual distribution rather than a one-hot target. ICE introduces a straightforward optimization framework that includes both a target and a procedure, enhancing the robustness and effectiveness of gradient-based tuning methods. We provide analytical insights into ICE across four critical aspects of knowledge editing: accuracy, locality, generalization, and linguistic quality, showing its advantages. Experimental results across four datasets confirm the effectiveness of ICE and demonstrate its potential for continual editing, ensuring that updated information is incorporated while preserving the integrity of the model.

The purpose of offline multi-task reinforcement learning (MTRL) is to develop a unified policy applicable to diverse tasks without the need for online environmental interaction. Recent advancements approach this through sequence modeling, leveraging the Transformer architecture's scalability and the benefits of parameter sharing to exploit task similarities. However, variations in task content and complexity pose significant challenges in policy formulation, necessitating judicious parameter sharing and management of conflicting gradients for optimal policy performance. In this work, we introduce the Harmony Multi-Task Decision Transformer (HarmoDT), a novel solution designed to identify an optimal harmony subspace of parameters for each task. We approach this as a bi-level optimization problem, employing a meta-learning framework that leverages gradient-based techniques. The upper level of this framework is dedicated to learning a task-specific mask that delineates the harmony subspace, while the inner level focuses on updating parameters to enhance the overall performance of the unified policy. Empirical evaluations on a series of benchmarks demonstrate the superiority of HarmoDT, verifying the effectiveness of our approach.

Domain adaptation (DA) attempts to transfer the knowledge from a labeled source domain to an unlabeled target domain that follows different distribution from the source. To achieve this, DA methods include a source classification objective to extract the source knowledge and a domain alignment objective to diminish the domain shift, ensuring knowledge transfer. Typically, former DA methods adopt some weight hyper-parameters to linearly combine the training objectives to form an overall objective. However, the gradient directions of these objectives may conflict with each other due to domain shift. Under such circumstances, the linear optimization scheme might decrease the overall objective value at the expense of damaging one of the training objectives, leading to restricted solutions. In this paper, we rethink the optimization scheme for DA from a gradient-based perspective. We propose a Pareto Domain Adaptation (ParetoDA) approach to control the overall optimization direction, aiming to cooperatively optimize all training objectives. Specifically, to reach a desirable solution on the target domain, we design a surrogate loss mimicking target classification. To improve target-prediction accuracy to support the mimicking, we propose a target-prediction refining mechanism which exploits domain labels via Bayes' theorem. On the other hand, since prior knowledge of weighting schemes for objectives is often unavailable to guide optimization to approach the optimal solution on the target domain, we propose a dynamic preference mechanism to dynamically guide our cooperative optimization by the gradient of the surrogate loss on a held-out unlabeled target dataset. Extensive experiments on image classification and semantic segmentation benchmarks demonstrate the effectiveness of ParetoDA

Neural fields, which represent signals as a function parameterized by a neural network, are a promising alternative to traditional discrete vector or grid-based representations. Compared to discrete representations, neural representations both scale well with increasing resolution, are continuous, and can be many-times differentiable. However, given a dataset of signals that we would like to represent, having to optimize a separate neural field for each signal is inefficient, and cannot capitalize on shared information or structures among signals. Existing generalization methods view this as a meta-learning problem and employ gradient-based meta-learning to learn an initialization which is then fine-tuned with test-time optimization, or learn hypernetworks to produce the weights of a neural field. We instead propose a new paradigm that views the large-scale training of neural representations as a part of a partially-observed neural process framework, and leverage neural process algorithms to solve this task. We demonstrate that this approach outperforms both state-of-the-art gradient-based meta-learning approaches and hypernetwork approaches.

Decision-focused learning (DFL) is an emerging paradigm that integrates machine learning (ML) and constrained optimization to enhance decision quality by training ML models in an end-to-end system. This approach shows significant potential to revolutionize combinatorial decision-making in real-world applications that operate under uncertainty, where estimating unknown parameters within decision models is a major challenge. This paper presents a comprehensive review of DFL, providing an in-depth analysis of both gradient-based and gradient-free techniques used to combine ML and constrained optimization. It evaluates the strengths and limitations of these techniques and includes an extensive empirical evaluation of eleven methods across seven problems. The survey also offers insights into recent advancements and future research directions in DFL. Code and benchmark: https://github.com/PredOpt/predopt-benchmarks

In reinforcement learning (RL), rewards of states are typically considered additive, and following the Markov assumption, they are independent of states visited previously. In many important applications, such as coverage control, experiment design and informative path planning, rewards naturally have diminishing returns, i.e., their value decreases in light of similar states visited previously. To tackle this, we propose submodular RL (SubRL), a paradigm which seeks to optimize more general, non-additive (and history-dependent) rewards modelled via submodular set functions which capture diminishing returns. Unfortunately, in general, even in tabular settings, we show that the resulting optimization problem is hard to approximate. On the other hand, motivated by the success of greedy algorithms in classical submodular optimization, we propose SubPO, a simple policy gradient-based algorithm for SubRL that handles non-additive rewards by greedily maximizing marginal gains. Indeed, under some assumptions on the underlying Markov Decision Process (MDP), SubPO recovers optimal constant factor approximations of submodular bandits. Moreover, we derive a natural policy gradient approach for locally optimizing SubRL instances even in large state- and action- spaces. We showcase the versatility of our approach by applying SubPO to several applications, such as biodiversity monitoring, Bayesian experiment design, informative path planning, and coverage maximization. Our results demonstrate sample efficiency, as well as scalability to high-dimensional state-action spaces.

In this work, we re-formulate the model compression problem into the customized compensation problem: Given a compressed model, we aim to introduce residual low-rank paths to compensate for compression errors under customized requirements from users (e.g., tasks, compression ratios), resulting in greater flexibility in adjusting overall capacity without being constrained by specific compression formats. However, naively applying SVD to derive residual paths causes suboptimal utilization of the low-rank representation capacity. Instead, we propose Training-free Eigenspace Low-Rank Approximation (EoRA), a method that directly minimizes compression-induced errors without requiring gradient-based training, achieving fast optimization in minutes using a small amount of calibration data. EoRA projects compression errors into the eigenspace of input activations, leveraging eigenvalues to effectively prioritize the reconstruction of high-importance error components. Moreover, EoRA can be seamlessly integrated with fine-tuning and quantization to further improve effectiveness and efficiency. EoRA consistently outperforms previous methods in compensating errors for compressed LLaMA2/3 models on various tasks, such as language generation, commonsense reasoning, and math reasoning tasks (e.g., 31.31%/12.88% and 9.69% improvements on ARC-Easy/ARC-Challenge and MathQA when compensating LLaMA3-8B that is quantized to 4-bit and pruned to 2:4 sparsity). EoRA offers a scalable, training-free solution to compensate for compression errors, making it a powerful tool to deploy LLMs in various capacity and efficiency requirements.

It is desired to equip robots with the capability of interacting with various soft materials as they are ubiquitous in the real world. While physics simulations are one of the predominant methods for data collection and robot training, simulating soft materials presents considerable challenges. Specifically, it is significantly more costly than simulating rigid objects in terms of simulation speed and storage requirements. These limitations typically restrict the scope of studies on soft materials to small and bounded areas, thereby hindering the learning of skills in broader spaces. To address this issue, we introduce UBSoft, a new simulation platform designed to support unbounded soft environments for robot skill acquisition. Our platform utilizes spatially adaptive resolution scales, where simulation resolution dynamically adjusts based on proximity to active robotic agents. Our framework markedly reduces the demand for extensive storage space and computation costs required for large-scale scenarios involving soft materials. We also establish a set of benchmark tasks in our platform, including both locomotion and manipulation tasks, and conduct experiments to evaluate the efficacy of various reinforcement learning algorithms and trajectory optimization techniques, both gradient-based and sampling-based. Preliminary results indicate that sampling-based trajectory optimization generally achieves better results for obtaining one trajectory to solve the task. Additionally, we conduct experiments in real-world environments to demonstrate that advancements made in our UBSoft simulator could translate to improved robot interactions with large-scale soft material. More videos can be found at https://vis-www.cs.umass.edu/ubsoft/.

In this paper, we propose to use the general L^2-based Sobolev norms, i.e., H^s norms where sin R, to measure the data discrepancy due to noise in image processing tasks that are formulated as optimization problems. As opposed to a popular trend of developing regularization methods, we emphasize that an implicit regularization effect can be achieved through the class of Sobolev norms as the data-fitting term. Specifically, we analyze that the implicit regularization comes from the weights that the H^s norm imposes on different frequency contents of an underlying image. We further analyze the underlying noise assumption of using the Sobolev norm as the data-fitting term from a Bayesian perspective, build the connections with the Sobolev gradient-based methods and discuss the preconditioning effects on the convergence rate of the gradient descent algorithm, leading to a better understanding of functional spaces/metrics and the optimization process involved in image processing. Numerical results in full waveform inversion, image denoising and deblurring demonstrate the implicit regularization effects.

We study gradient compression methods to alleviate the communication bottleneck in data-parallel distributed optimization. Despite the significant attention received, current compression schemes either do not scale well or fail to achieve the target test accuracy. We propose a new low-rank gradient compressor based on power iteration that can i) compress gradients rapidly, ii) efficiently aggregate the compressed gradients using all-reduce, and iii) achieve test performance on par with SGD. The proposed algorithm is the only method evaluated that achieves consistent wall-clock speedups when benchmarked against regular SGD with an optimized communication backend. We demonstrate reduced training times for convolutional networks as well as LSTMs on common datasets. Our code is available at https://github.com/epfml/powersgd.

Despite the advancements in training Large Language Models (LLMs) with alignment techniques to enhance the safety of generated content, these models remain susceptible to jailbreak, an adversarial attack method that exposes security vulnerabilities in LLMs. Notably, the Greedy Coordinate Gradient (GCG) method has demonstrated the ability to automatically generate adversarial suffixes that jailbreak state-of-the-art LLMs. However, the optimization process involved in GCG is highly time-consuming, rendering the jailbreaking pipeline inefficient. In this paper, we investigate the process of GCG and identify an issue of Indirect Effect, the key bottleneck of the GCG optimization. To this end, we propose the Model Attack Gradient Index GCG (MAGIC), that addresses the Indirect Effect by exploiting the gradient information of the suffix tokens, thereby accelerating the procedure by having less computation and fewer iterations. Our experiments on AdvBench show that MAGIC achieves up to a 1.5x speedup, while maintaining Attack Success Rates (ASR) on par or even higher than other baselines. Our MAGIC achieved an ASR of 74% on the Llama-2 and an ASR of 54% when conducting transfer attacks on GPT-3.5. Code is available at https://github.com/jiah-li/magic.

Aligning large language models (LLMs) with human preferences is critical for real-world deployment, yet existing methods like RLHF face computational and stability challenges. While DPO establishes an offline paradigm with single hyperparameter beta, subsequent methods like SimPO reintroduce complexity through dual parameters (beta, gamma). We propose {ReLU-based Preference Optimization (RePO)}, a streamlined algorithm that eliminates beta via two advances: (1) retaining SimPO's reference-free margins but removing beta through gradient analysis, and (2) adopting a ReLU-based max-margin loss that naturally filters trivial pairs. Theoretically, RePO is characterized as SimPO's limiting case (beta to infty), where the logistic weighting collapses to binary thresholding, forming a convex envelope of the 0-1 loss. Empirical results on AlpacaEval 2 and Arena-Hard show that RePO outperforms DPO and SimPO across multiple base models, requiring only one hyperparameter to tune.

Text-to-Image (T2I) models have made significant advancements in recent years, but they still struggle to accurately capture intricate details specified in complex compositional prompts. While fine-tuning T2I models with reward objectives has shown promise, it suffers from "reward hacking" and may not generalize well to unseen prompt distributions. In this work, we propose Reward-based Noise Optimization (ReNO), a novel approach that enhances T2I models at inference by optimizing the initial noise based on the signal from one or multiple human preference reward models. Remarkably, solving this optimization problem with gradient ascent for 50 iterations yields impressive results on four different one-step models across two competitive benchmarks, T2I-CompBench and GenEval. Within a computational budget of 20-50 seconds, ReNO-enhanced one-step models consistently surpass the performance of all current open-source Text-to-Image models. Extensive user studies demonstrate that our model is preferred nearly twice as often compared to the popular SDXL model and is on par with the proprietary Stable Diffusion 3 with 8B parameters. Moreover, given the same computational resources, a ReNO-optimized one-step model outperforms widely-used open-source models such as SDXL and PixArt-alpha, highlighting the efficiency and effectiveness of ReNO in enhancing T2I model performance at inference time. Code is available at https://github.com/ExplainableML/ReNO.

Large Language Models (LLMs) have exhibited an impressive ability to perform In-Context Learning (ICL) from only a few examples. Recent works have indicated that the functions learned by ICL can be represented through compressed vectors derived from the transformer. However, the working mechanisms and optimization of these vectors are yet to be thoroughly explored. In this paper, we address this gap by presenting a comprehensive analysis of these compressed vectors, drawing parallels to the parameters trained with gradient descent, and introduce the concept of state vector. Inspired by the works on model soup and momentum-based gradient descent, we propose inner and momentum optimization methods that are applied to refine the state vector progressively as test-time adaptation. Moreover, we simulate state vector aggregation in the multiple example setting, where demonstrations comprising numerous examples are usually too lengthy for regular ICL, and further propose a divide-and-conquer aggregation method to address this challenge. We conduct extensive experiments using Llama-2 and GPT-J in both zero-shot setting and few-shot setting. The experimental results show that our optimization method effectively enhances the state vector and achieves the state-of-the-art performance on diverse tasks. Code is available at https://github.com/HITsz-TMG/ICL-State-Vector

Partial differential equations (PDEs) are instrumental for modeling dynamical systems in science and engineering. The advent of neural networks has initiated a significant shift in tackling these complexities though challenges in accuracy persist, especially for initial value problems. In this paper, we introduce the Time-Evolving Natural Gradient (TENG), generalizing time-dependent variational principles and optimization-based time integration, leveraging natural gradient optimization to obtain high accuracy in neural-network-based PDE solutions. Our comprehensive development includes algorithms like TENG-Euler and its high-order variants, such as TENG-Heun, tailored for enhanced precision and efficiency. TENG's effectiveness is further validated through its performance, surpassing current leading methods and achieving machine precision in step-by-step optimizations across a spectrum of PDEs, including the heat equation, Allen-Cahn equation, and Burgers' equation.

The loss functions of many learning problems contain multiple additive terms that can disagree and yield conflicting update directions. For Physics-Informed Neural Networks (PINNs), loss terms on initial/boundary conditions and physics equations are particularly interesting as they are well-established as highly difficult tasks. To improve learning the challenging multi-objective task posed by PINNs, we propose the ConFIG method, which provides conflict-free updates by ensuring a positive dot product between the final update and each loss-specific gradient. It also maintains consistent optimization rates for all loss terms and dynamically adjusts gradient magnitudes based on conflict levels. We additionally leverage momentum to accelerate optimizations by alternating the back-propagation of different loss terms. We provide a mathematical proof showing the convergence of the ConFIG method, and it is evaluated across a range of challenging PINN scenarios. ConFIG consistently shows superior performance and runtime compared to baseline methods. We also test the proposed method in a classic multi-task benchmark, where the ConFIG method likewise exhibits a highly promising performance. Source code is available at https://tum-pbs.github.io/ConFIG

The great success of machine learning with massive amounts of data comes at a price of huge computation costs and storage for training and tuning. Recent studies on dataset condensation attempt to reduce the dependence on such massive data by synthesizing a compact training dataset. However, the existing approaches have fundamental limitations in optimization due to the limited representability of synthetic datasets without considering any data regularity characteristics. To this end, we propose a novel condensation framework that generates multiple synthetic data with a limited storage budget via efficient parameterization considering data regularity. We further analyze the shortcomings of the existing gradient matching-based condensation methods and develop an effective optimization technique for improving the condensation of training data information. We propose a unified algorithm that drastically improves the quality of condensed data against the current state-of-the-art on CIFAR-10, ImageNet, and Speech Commands.

Inferring the 3D structure underlying a set of multi-view images typically requires solving two co-dependent tasks -- accurate 3D reconstruction requires precise camera poses, and predicting camera poses relies on (implicitly or explicitly) modeling the underlying 3D. The classical framework of analysis by synthesis casts this inference as a joint optimization seeking to explain the observed pixels, and recent instantiations learn expressive 3D representations (e.g., Neural Fields) with gradient-descent-based pose refinement of initial pose estimates. However, given a sparse set of observed views, the observations may not provide sufficient direct evidence to obtain complete and accurate 3D. Moreover, large errors in pose estimation may not be easily corrected and can further degrade the inferred 3D. To allow robust 3D reconstruction and pose estimation in this challenging setup, we propose SparseAGS, a method that adapts this analysis-by-synthesis approach by: a) including novel-view-synthesis-based generative priors in conjunction with photometric objectives to improve the quality of the inferred 3D, and b) explicitly reasoning about outliers and using a discrete search with a continuous optimization-based strategy to correct them. We validate our framework across real-world and synthetic datasets in combination with several off-the-shelf pose estimation systems as initialization. We find that it significantly improves the base systems' pose accuracy while yielding high-quality 3D reconstructions that outperform the results from current multi-view reconstruction baselines.

Recent methods such as Score Distillation Sampling (SDS) and Variational Score Distillation (VSD) using 2D diffusion models for text-to-3D generation have demonstrated impressive generation quality. However, the long generation time of such algorithms significantly degrades the user experience. To tackle this problem, we propose DreamPropeller, a drop-in acceleration algorithm that can be wrapped around any existing text-to-3D generation pipeline based on score distillation. Our framework generalizes Picard iterations, a classical algorithm for parallel sampling an ODE path, and can account for non-ODE paths such as momentum-based gradient updates and changes in dimensions during the optimization process as in many cases of 3D generation. We show that our algorithm trades parallel compute for wallclock time and empirically achieves up to 4.7x speedup with a negligible drop in generation quality for all tested frameworks.

Bilevel optimization enjoys a wide range of applications in hyper-parameter optimization, meta-learning and reinforcement learning. However, bilevel optimization problems are difficult to solve. Recent progress on scalable bilevel algorithms mainly focuses on bilevel optimization problems where the lower-level objective is either strongly convex or unconstrained. In this work, we tackle the bilevel problem through the lens of the penalty method. We show that under certain conditions, the penalty reformulation recovers the solutions of the original bilevel problem. Further, we propose the penalty-based bilevel gradient descent (PBGD) algorithm and establish its finite-time convergence for the constrained bilevel problem without lower-level strong convexity. Experiments showcase the efficiency of the proposed PBGD algorithm.

Model-based reinforcement learning (MBRL) is a sample efficient technique to obtain control policies, yet unavoidable modeling errors often lead performance deterioration. The model in MBRL is often solely fitted to reconstruct dynamics, state observations in particular, while the impact of model error on the policy is not captured by the training objective. This leads to a mismatch between the intended goal of MBRL, enabling good policy and value learning, and the target of the loss function employed in practice, future state prediction. Naive intuition would suggest that value-aware model learning would fix this problem and, indeed, several solutions to this objective mismatch problem have been proposed based on theoretical analysis. However, they tend to be inferior in practice to commonly used maximum likelihood (MLE) based approaches. In this paper we propose the Value-gradient weighted Model Learning (VaGraM), a novel method for value-aware model learning which improves the performance of MBRL in challenging settings, such as small model capacity and the presence of distracting state dimensions. We analyze both MLE and value-aware approaches and demonstrate how they fail to account for exploration and the behavior of function approximation when learning value-aware models and highlight the additional goals that must be met to stabilize optimization in the deep learning setting. We verify our analysis by showing that our loss function is able to achieve high returns on the Mujoco benchmark suite while being more robust than maximum likelihood based approaches.

Optimization and generalization are two essential aspects of statistical machine learning. In this paper, we propose a framework to connect optimization with generalization by analyzing the generalization error based on the optimization trajectory under the gradient flow algorithm. The key ingredient of this framework is the Uniform-LGI, a property that is generally satisfied when training machine learning models. Leveraging the Uniform-LGI, we first derive convergence rates for gradient flow algorithm, then we give generalization bounds for a large class of machine learning models. We further apply our framework to three distinct machine learning models: linear regression, kernel regression, and two-layer neural networks. Through our approach, we obtain generalization estimates that match or extend previous results.

Large Language Models (LLMs) often memorize sensitive, private, or copyrighted data during pre-training. LLM unlearning aims to eliminate the influence of undesirable data from the pre-trained model while preserving the model's utilities on other tasks. Several practical methods have recently been proposed for LLM unlearning, mostly based on gradient ascent (GA) on the loss of undesirable data. However, on certain unlearning tasks, these methods either fail to effectively unlearn the target data or suffer from catastrophic collapse -- a drastic degradation of the model's utilities. In this paper, we propose Negative Preference Optimization (NPO), a simple alignment-inspired method that could efficiently and effectively unlearn a target dataset. We theoretically show that the progression toward catastrophic collapse by minimizing the NPO loss is exponentially slower than GA. Through experiments on synthetic data and the benchmark TOFU dataset, we demonstrate that NPO-based methods achieve a better balance between unlearning the undesirable data and maintaining the model's utilities. We also observe that NPO-based methods generate more sensible outputs than GA-based methods, whose outputs are often gibberish. Remarkably, on TOFU, NPO-based methods are the first to achieve reasonable unlearning results in forgetting 50% (or more) of the training data, whereas existing methods already struggle with forgetting 10% of training data.

We consider minimizing functions for which it is expensive to compute the (possibly stochastic) gradient. Such functions are prevalent in reinforcement learning, imitation learning and adversarial training. Our target optimization framework uses the (expensive) gradient computation to construct surrogate functions in a target space (e.g. the logits output by a linear model for classification) that can be minimized efficiently. This allows for multiple parameter updates to the model, amortizing the cost of gradient computation. In the full-batch setting, we prove that our surrogate is a global upper-bound on the loss, and can be (locally) minimized using a black-box optimization algorithm. We prove that the resulting majorization-minimization algorithm ensures convergence to a stationary point of the loss. Next, we instantiate our framework in the stochastic setting and propose the SSO algorithm, which can be viewed as projected stochastic gradient descent in the target space. This connection enables us to prove theoretical guarantees for SSO when minimizing convex functions. Our framework allows the use of standard stochastic optimization algorithms to construct surrogates which can be minimized by any deterministic optimization method. To evaluate our framework, we consider a suite of supervised learning and imitation learning problems. Our experiments indicate the benefits of target optimization and the effectiveness of SSO.

Differential private optimization for nonconvex smooth objective is considered. In the previous work, the best known utility bound is widetilde O(d/(nvarepsilon_DP)) in terms of the squared full gradient norm, which is achieved by Differential Private Gradient Descent (DP-GD) as an instance, where n is the sample size, d is the problem dimensionality and varepsilon_DP is the differential privacy parameter. To improve the best known utility bound, we propose a new differential private optimization framework called DIFF2 (DIFFerential private optimization via gradient DIFFerences) that constructs a differential private global gradient estimator with possibly quite small variance based on communicated gradient differences rather than gradients themselves. It is shown that DIFF2 with a gradient descent subroutine achieves the utility of widetilde O(d^{2/3}/(nvarepsilon_DP)^{4/3}), which can be significantly better than the previous one in terms of the dependence on the sample size n. To the best of our knowledge, this is the first fundamental result to improve the standard utility widetilde O(d/(nvarepsilon_DP)) for nonconvex objectives. Additionally, a more computational and communication efficient subroutine is combined with DIFF2 and its theoretical analysis is also given. Numerical experiments are conducted to validate the superiority of DIFF2 framework.

Reinforcement Learning from Human Feedback (RLHF) has become the predominant approach for language model (LM) alignment. At its core, RLHF uses a margin-based loss for preference optimization, specifying ideal LM behavior only by the difference between preferred and dispreferred responses. In this paper, we identify a common pitfall of margin-based methods -- the under-specification of ideal LM behavior on preferred and dispreferred responses individually, which leads to two unintended consequences as the margin increases: (1) The probability of dispreferred (e.g., unsafe) responses may increase, resulting in potential safety alignment failures. (2) The probability of preferred responses may decrease, even when those responses are ideal. We demystify the reasons behind these problematic behaviors: margin-based losses couple the change in the preferred probability to the gradient of the dispreferred one, and vice versa, often preventing the preferred probability from increasing while the dispreferred one decreases, and thus causing a synchronized increase or decrease in both probabilities. We term this effect, inherent in margin-based objectives, gradient entanglement. Formally, we derive conditions for general margin-based alignment objectives under which gradient entanglement becomes concerning: the inner product of the gradients of preferred and dispreferred log-probabilities is large relative to the individual gradient norms. We theoretically investigate why such inner products can be large when aligning language models and empirically validate our findings. Empirical implications of our framework extend to explaining important differences in the training dynamics of various preference optimization algorithms, and suggesting potential algorithm designs to mitigate the under-specification issue of margin-based methods and thereby improving language model alignment.

Training neural networks requires optimizing a loss function that may be highly irregular, and in particular neither convex nor smooth. Popular training algorithms are based on stochastic gradient descent with momentum (SGDM), for which classical analysis applies only if the loss is either convex or smooth. We show that a very small modification to SGDM closes this gap: simply scale the update at each time point by an exponentially distributed random scalar. The resulting algorithm achieves optimal convergence guarantees. Intriguingly, this result is not derived by a specific analysis of SGDM: instead, it falls naturally out of a more general framework for converting online convex optimization algorithms to non-convex optimization algorithms.

This work introduces DADAO: the first decentralized, accelerated, asynchronous, primal, first-order algorithm to minimize a sum of L-smooth and mu-strongly convex functions distributed over a given network of size n. Our key insight is based on modeling the local gradient updates and gossip communication procedures with separate independent Poisson Point Processes. This allows us to decouple the computation and communication steps, which can be run in parallel, while making the whole approach completely asynchronous, leading to communication acceleration compared to synchronous approaches. Our new method employs primal gradients and does not use a multi-consensus inner loop nor other ad-hoc mechanisms such as Error Feedback, Gradient Tracking, or a Proximal operator. By relating the inverse of the smallest positive eigenvalue of the Laplacian matrix chi_1 and the maximal resistance chi_2leq chi_1 of the graph to a sufficient minimal communication rate between the nodes of the network, we show that our algorithm requires O(nfrac{L{mu}}log(1{epsilon})) local gradients and only O(nchi_1chi_2frac{L{mu}}log(1{epsilon})) communications to reach a precision epsilon, up to logarithmic terms. Thus, we simultaneously obtain an accelerated rate for both computations and communications, leading to an improvement over state-of-the-art works, our simulations further validating the strength of our relatively unconstrained method. We also propose a SDP relaxation to find the optimal gossip rate of each edge minimizing the total number of communications for a given graph, resulting in faster convergence compared to standard approaches relying on uniform communication weights. Our source code is released on a public repository.

Nonconvex optimization is central in solving many machine learning problems, in which block-wise structure is commonly encountered. In this work, we propose cyclic block coordinate methods for nonconvex optimization problems with non-asymptotic gradient norm guarantees. Our convergence analysis is based on a gradient Lipschitz condition with respect to a Mahalanobis norm, inspired by a recent progress on cyclic block coordinate methods. In deterministic settings, our convergence guarantee matches the guarantee of (full-gradient) gradient descent, but with the gradient Lipschitz constant being defined w.r.t.~a Mahalanobis norm. In stochastic settings, we use recursive variance reduction to decrease the per-iteration cost and match the arithmetic operation complexity of current optimal stochastic full-gradient methods, with a unified analysis for both finite-sum and infinite-sum cases. We prove a faster linear convergence result when a Polyak-{\L}ojasiewicz (P{\L}) condition holds. To our knowledge, this work is the first to provide non-asymptotic convergence guarantees -- variance-reduced or not -- for a cyclic block coordinate method in general composite (smooth + nonsmooth) nonconvex settings. Our experimental results demonstrate the efficacy of the proposed cyclic scheme in training deep neural nets.

Despite large neural networks demonstrating remarkable abilities to complete different tasks, they require excessive memory usage to store the optimization states for training. To alleviate this, the low-rank adaptation (LoRA) is proposed to reduce the optimization states by training fewer parameters. However, LoRA restricts overall weight update matrices to be low-rank, limiting the model performance. In this work, we investigate the dynamics of LoRA and identify that it can be approximated by a random projection. Based on this observation, we propose Flora, which is able to achieve high-rank updates by resampling the projection matrices while enjoying the sublinear space complexity of optimization states. We conduct experiments across different tasks and model architectures to verify the effectiveness of our approach.

We investigate the challenge of parametrizing policies for reinforcement learning (RL) in high-dimensional continuous action spaces. Our objective is to develop a multimodal policy that overcomes limitations inherent in the commonly-used Gaussian parameterization. To achieve this, we propose a principled framework that models the continuous RL policy as a generative model of optimal trajectories. By conditioning the policy on a latent variable, we derive a novel variational bound as the optimization objective, which promotes exploration of the environment. We then present a practical model-based RL method, called Reparameterized Policy Gradient (RPG), which leverages the multimodal policy parameterization and learned world model to achieve strong exploration capabilities and high data efficiency. Empirical results demonstrate that our method can help agents evade local optima in tasks with dense rewards and solve challenging sparse-reward environments by incorporating an object-centric intrinsic reward. Our method consistently outperforms previous approaches across a range of tasks. Code and supplementary materials are available on the project page https://haosulab.github.io/RPG/

This paper reports our work on building up a Cantonese Speech-to-Text (STT) system with a syllable based acoustic model. This is a part of an effort in building a STT system to aid dyslexic students who have cognitive deficiency in writing skills but have no problem expressing their ideas through speech. For Cantonese speech recognition, the basic unit of acoustic models can either be the conventional Initial-Final (IF) syllables, or the Onset-Nucleus-Coda (ONC) syllables where finals are further split into nucleus and coda to reflect the intra-syllable variations in Cantonese. By using the Kaldi toolkit, our system is trained using the stochastic gradient descent optimization model with the aid of GPUs for the hybrid Deep Neural Network and Hidden Markov Model (DNN-HMM) with and without I-vector based speaker adaptive training technique. The input features of the same Gaussian Mixture Model with speaker adaptive training (GMM-SAT) to DNN are used in all cases. Experiments show that the ONC-based syllable acoustic modeling with I-vector based DNN-HMM achieves the best performance with the word error rate (WER) of 9.66% and the real time factor (RTF) of 1.38812.

Text-to-image generative models have recently attracted considerable interest, enabling the synthesis of high-quality images from textual prompts. However, these models often lack the capability to generate specific subjects from given reference images or to synthesize novel renditions under varying conditions. Methods like DreamBooth and Subject-driven Text-to-Image (SuTI) have made significant progress in this area. Yet, both approaches primarily focus on enhancing similarity to reference images and require expensive setups, often overlooking the need for efficient training and avoiding overfitting to the reference images. In this work, we present the lambda-Harmonic reward function, which provides a reliable reward signal and enables early stopping for faster training and effective regularization. By combining the Bradley-Terry preference model, the lambda-Harmonic reward function also provides preference labels for subject-driven generation tasks. We propose Reward Preference Optimization (RPO), which offers a simpler setup (requiring only 3% of the negative samples used by DreamBooth) and fewer gradient steps for fine-tuning. Unlike most existing methods, our approach does not require training a text encoder or optimizing text embeddings and achieves text-image alignment by fine-tuning only the U-Net component. Empirically, lambda-Harmonic proves to be a reliable approach for model selection in subject-driven generation tasks. Based on preference labels and early stopping validation from the lambda-Harmonic reward function, our algorithm achieves a state-of-the-art CLIP-I score of 0.833 and a CLIP-T score of 0.314 on DreamBench.

The Mixture-of-Experts (MoE) has gained increasing attention in studying Large Vision-Language Models (LVLMs). It uses a sparse model to replace the dense model, achieving comparable performance while activating fewer parameters during inference, thus significantly reducing the inference cost. Existing MoE methods in LVLMs encourage different experts to handle different tokens, and they usually employ a router to predict the routing of each token. However, the predictions are based solely on sample features and do not truly reveal the optimization directions of tokens. This may lead to severe optimization interference between different tokens assigned to an expert. To address this problem, this paper proposes a novel method based on token-level gradient analysis, i.e., Solving Token Gradient Conflict (STGC). Specifically, we first use token-level gradients to identify conflicting tokens in experts. After that, we add a specialized loss tailored to eliminate conflicts among tokens within each expert. Our method can serve as a plug-in for diverse Large Vision-Language Models, and extensive experimental results demonstrate its effectiveness. The code will be publicly available at https://github.com/longrongyang/STGC.

First-order optimization (FOO) algorithms are pivotal in numerous computational domains such as machine learning and signal denoising. However, their application to complex tasks like neural network training often entails significant inefficiencies due to the need for many sequential iterations for convergence. In response, we introduce first-order optimization expedited with approximately parallelized iterations (OptEx), the first framework that enhances the efficiency of FOO by leveraging parallel computing to mitigate its iterative bottleneck. OptEx employs kernelized gradient estimation to make use of gradient history for future gradient prediction, enabling parallelization of iterations -- a strategy once considered impractical because of the inherent iterative dependency in FOO. We provide theoretical guarantees for the reliability of our kernelized gradient estimation and the iteration complexity of SGD-based OptEx, confirming that estimation errors diminish to zero as historical gradients accumulate and that SGD-based OptEx enjoys an effective acceleration rate of Omega(N) over standard SGD given parallelism of N. We also use extensive empirical studies, including synthetic functions, reinforcement learning tasks, and neural network training across various datasets, to underscore the substantial efficiency improvements achieved by OptEx.

In this study we explore the optimization of laser pulse duration to obtain the shortest possible pulse. We do this by employing a feedback loop between a pulse shaper and pulse duration measurements. We apply to this problem several iterative algorithms including gradient descent, Bayesian Optimization and genetic algorithms, using a simulation of the actual laser represented via a semi-physical model of the laser based on the process of linear and non-linear phase accumulation.

Stochastic Gradient Decent (SGD) is one of the core techniques behind the success of deep neural networks. The gradient provides information on the direction in which a function has the steepest rate of change. The main problem with basic SGD is to change by equal sized steps for all parameters, irrespective of gradient behavior. Hence, an efficient way of deep network optimization is to make adaptive step sizes for each parameter. Recently, several attempts have been made to improve gradient descent methods such as AdaGrad, AdaDelta, RMSProp and Adam. These methods rely on the square roots of exponential moving averages of squared past gradients. Thus, these methods do not take advantage of local change in gradients. In this paper, a novel optimizer is proposed based on the difference between the present and the immediate past gradient (i.e., diffGrad). In the proposed diffGrad optimization technique, the step size is adjusted for each parameter in such a way that it should have a larger step size for faster gradient changing parameters and a lower step size for lower gradient changing parameters. The convergence analysis is done using the regret bound approach of online learning framework. Rigorous analysis is made in this paper over three synthetic complex non-convex functions. The image categorization experiments are also conducted over the CIFAR10 and CIFAR100 datasets to observe the performance of diffGrad with respect to the state-of-the-art optimizers such as SGDM, AdaGrad, AdaDelta, RMSProp, AMSGrad, and Adam. The residual unit (ResNet) based Convolutional Neural Networks (CNN) architecture is used in the experiments. The experiments show that diffGrad outperforms other optimizers. Also, we show that diffGrad performs uniformly well for training CNN using different activation functions. The source code is made publicly available at https://github.com/shivram1987/diffGrad.

Large language models (LLMs) have shown increasing power on various natural language processing (NLP) tasks. However, tuning these models for downstream tasks usually needs exorbitant costs or is unavailable due to commercial considerations. Recently, black-box tuning has been proposed to address this problem by optimizing task-specific prompts without accessing the gradients and hidden representations. However, most existing works have yet fully exploited the potential of gradient-free optimization under the scenario of few-shot learning. In this paper, we describe BBT-RGB, a suite of straightforward and complementary techniques for enhancing the efficiency and performance of black-box optimization. Specifically, our method includes three plug-and-play components: (1) Two-stage derivative-free optimization strategy that facilitates fast convergence and mitigates overfitting; (2) Automatic verbalizer construction with its novel usage under few-shot settings; (3) Better prompt initialization policy based on instruction search and auto-selected demonstration. Extensive experiments across various tasks on natural language understanding and inference demonstrate the effectiveness of our method. Our codes are publicly available at https://github.com/QiushiSun/BBT-RGB.

Knowledge editing for large language models can offer an efficient solution to alter a model's behavior without negatively impacting the overall performance. However, the current approach encounters issues with limited generalizability across tasks, necessitating one distinct editor for each task, which significantly hinders the broader applications. To address this, we take the first step to analyze the multi-task generalization issue in knowledge editing. Specifically, we develop an instruction-based editing technique, termed InstructEdit, which facilitates the editor's adaptation to various task performances simultaneously using simple instructions. With only one unified editor for each LLM, we empirically demonstrate that InstructEdit can improve the editor's control, leading to an average 14.86% increase in Reliability in multi-task editing setting. Furthermore, experiments involving holdout unseen task illustrate that InstructEdit consistently surpass previous strong baselines. To further investigate the underlying mechanisms of instruction-based knowledge editing, we analyze the principal components of the editing gradient directions, which unveils that instructions can help control optimization direction with stronger OOD generalization. Code and datasets will be available in https://github.com/zjunlp/EasyEdit.

Policy optimization methods are powerful algorithms in Reinforcement Learning (RL) for their flexibility to deal with policy parameterization and ability to handle model misspecification. However, these methods usually suffer from slow convergence rates and poor sample complexity. Hence it is important to design provably sample efficient algorithms for policy optimization. Yet, recent advances for this problems have only been successful in tabular and linear setting, whose benign structures cannot be generalized to non-linearly parameterized policies. In this paper, we address this problem by leveraging recent advances in value-based algorithms, including bounded eluder-dimension and online sensitivity sampling, to design a low-switching sample-efficient policy optimization algorithm, LPO, with general non-linear function approximation. We show that, our algorithm obtains an varepsilon-optimal policy with only O(text{poly(d)}{varepsilon^3}) samples, where varepsilon is the suboptimality gap and d is a complexity measure of the function class approximating the policy. This drastically improves previously best-known sample bound for policy optimization algorithms, O(text{poly(d)}{varepsilon^8}). Moreover, we empirically test our theory with deep neural nets to show the benefits of the theoretical inspiration.

Using parts of existing models to rebuild new models, commonly termed as example-based modeling, is a classical methodology in the realm of computer graphics. Previous works mostly focus on shape composition, making them very hard to use for realistic composition of 3D objects captured from real-world scenes. This leads to combining multiple NeRFs into a single 3D scene to achieve seamless appearance blending. However, the current SeamlessNeRF method struggles to achieve interactive editing and harmonious stitching for real-world scenes due to its gradient-based strategy and grid-based representation. To this end, we present an example-based modeling method that combines multiple Gaussian fields in a point-based representation using sample-guided synthesis. Specifically, as for composition, we create a GUI to segment and transform multiple fields in real time, easily obtaining a semantically meaningful composition of models represented by 3D Gaussian Splatting (3DGS). For texture blending, due to the discrete and irregular nature of 3DGS, straightforwardly applying gradient propagation as SeamlssNeRF is not supported. Thus, a novel sampling-based cloning method is proposed to harmonize the blending while preserving the original rich texture and content. Our workflow consists of three steps: 1) real-time segmentation and transformation of a Gaussian model using a well-tailored GUI, 2) KNN analysis to identify boundary points in the intersecting area between the source and target models, and 3) two-phase optimization of the target model using sampling-based cloning and gradient constraints. Extensive experimental results validate that our approach significantly outperforms previous works in terms of realistic synthesis, demonstrating its practicality. More demos are available at https://ingra14m.github.io/gs_stitching_website.

Adversarial training is exploited to develop a robust Deep Neural Network (DNN) model against the malicious altered data. These attacks may have catastrophic effects on DNN models but are indistinguishable for a human being. For example, an external attack can modify an image adding noises invisible for a human eye, but a DNN model misclassified the image. A key objective for developing robust DNN models is to use a learning algorithm that is fast but can also give model that is robust against different types of adversarial attacks. Especially for adversarial training, enormously long training times are needed for obtaining high accuracy under many different types of adversarial samples generated using different adversarial attack techniques. This paper aims at accelerating the adversarial training to enable fast development of robust DNN models against adversarial attacks. The general method for improving the training performance is the hyperparameters fine-tuning, where the learning rate is one of the most crucial hyperparameters. By modifying its shape (the value over time) and value during the training, we can obtain a model robust to adversarial attacks faster than standard training. First, we conduct experiments on two different datasets (CIFAR10, CIFAR100), exploring various techniques. Then, this analysis is leveraged to develop a novel fast training methodology, AccelAT, which automatically adjusts the learning rate for different epochs based on the accuracy gradient. The experiments show comparable results with the related works, and in several experiments, the adversarial training of DNNs using our AccelAT framework is conducted up to 2 times faster than the existing techniques. Thus, our findings boost the speed of adversarial training in an era in which security and performance are fundamental optimization objectives in DNN-based applications.

Millimeter wave (mmWave) sensing is an emerging technology with applications in 3D object characterization and environment mapping. However, realizing precise 3D reconstruction from sparse mmWave signals remains challenging. Existing methods rely on data-driven learning, constrained by dataset availability and difficulty in generalization. We propose DiffSBR, a differentiable framework for mmWave-based 3D reconstruction. DiffSBR incorporates a differentiable ray tracing engine to simulate radar point clouds from virtual 3D models. A gradient-based optimizer refines the model parameters to minimize the discrepancy between simulated and real point clouds. Experiments using various radar hardware validate DiffSBR's capability for fine-grained 3D reconstruction, even for novel objects unseen by the radar previously. By integrating physics-based simulation with gradient optimization, DiffSBR transcends the limitations of data-driven approaches and pioneers a new paradigm for mmWave sensing.

Training deep neural networks requires intricate initialization and careful selection of learning rates. The emergence of stochastic gradient optimization methods that use adaptive learning rates based on squared past gradients, e.g., AdaGrad, AdaDelta, and Adam, eases the job slightly. However, such methods have also been proven problematic in recent studies with their own pitfalls including non-convergence issues and so on. Alternative variants have been proposed for enhancement, such as AMSGrad, AdaShift and AdaBound. In this work, we identify a new problem of adaptive learning rate methods that exhibits at the beginning of learning where Adam produces extremely large learning rates that inhibit the start of learning. We propose the Adaptive and Momental Bound (AdaMod) method to restrict the adaptive learning rates with adaptive and momental upper bounds. The dynamic learning rate bounds are based on the exponential moving averages of the adaptive learning rates themselves, which smooth out unexpected large learning rates and stabilize the training of deep neural networks. Our experiments verify that AdaMod eliminates the extremely large learning rates throughout the training and brings significant improvements especially on complex networks such as DenseNet and Transformer, compared to Adam. Our implementation is available at: https://github.com/lancopku/AdaMod

Machine learning frameworks such as graph neural networks typically rely on a given, fixed graph to exploit relational inductive biases and thus effectively learn from network data. However, when said graphs are (partially) unobserved, noisy, or dynamic, the problem of inferring graph structure from data becomes relevant. In this paper, we postulate a graph convolutional relationship between the observed and latent graphs, and formulate the graph learning task as a network inverse (deconvolution) problem. In lieu of eigendecomposition-based spectral methods or iterative optimization solutions, we unroll and truncate proximal gradient iterations to arrive at a parameterized neural network architecture that we call a Graph Deconvolution Network (GDN). GDNs can learn a distribution of graphs in a supervised fashion, perform link prediction or edge-weight regression tasks by adapting the loss function, and they are inherently inductive. We corroborate GDN's superior graph recovery performance and its generalization to larger graphs using synthetic data in supervised settings. Furthermore, we demonstrate the robustness and representation power of GDNs on real world neuroimaging and social network datasets.

Large language models (LLMs) are notoriously memory-intensive during training, particularly with the popular AdamW optimizer. This memory burden necessitates using more or higher-end GPUs or reducing batch sizes, limiting training scalability and throughput. To address this, various memory-efficient optimizers have been proposed to reduce optimizer memory usage. However, they face critical challenges: (i) reliance on costly SVD operations; (ii) significant performance trade-offs compared to AdamW; and (iii) still substantial optimizer memory overhead to maintain competitive performance. In this work, we identify that AdamW's learning rate adaptation rule can be effectively coarsened as a structured learning rate update. Based on this insight, we propose Approximated Gradient Scaling for Memory-Efficient LLM Optimization (APOLLO), which approximates learning rate scaling using an auxiliary low-rank optimizer state based on pure random projection. This structured learning rate update rule makes APOLLO highly tolerant to further memory reductions while delivering comparable pre-training performance. Even its rank-1 variant, APOLLO-Mini, achieves superior pre-training performance compared to AdamW with SGD-level memory costs. Extensive experiments demonstrate that the APOLLO series performs on-par with or better than AdamW, while achieving greater memory savings by nearly eliminating the optimization states of AdamW. These savings provide significant system-level benefits: (1) Enhanced Throughput: 3x throughput on an 8xA100-80GB setup compared to AdamW by supporting 4x larger batch sizes. (2) Improved Model Scalability: Pre-training LLaMA-13B with naive DDP on A100-80GB GPUs without system-level optimizations. (3) Low-End GPU Friendly Pre-training: Pre-training LLaMA-7B on a single GPU using less than 12 GB of memory with weight quantization.

Unlearning in Large Language Models (LLMs) is essential for ensuring ethical and responsible AI use, especially in addressing privacy leak, bias, safety, and evolving regulations. Existing approaches to LLM unlearning often rely on retain data or a reference LLM, yet they struggle to adequately balance unlearning performance with overall model utility. This challenge arises because leveraging explicit retain data or implicit knowledge of retain data from a reference LLM to fine-tune the model tends to blur the boundaries between the forgotten and retain data, as different queries often elicit similar responses. In this work, we propose eliminating the need to retain data or the reference LLM for response calibration in LLM unlearning. Recognizing that directly applying gradient ascent on the forget data often leads to optimization instability and poor performance, our method guides the LLM on what not to respond to, and importantly, how to respond, based on the forget data. Hence, we introduce Forget data only Loss AjustmenT (FLAT), a "flat" loss adjustment approach which addresses these issues by maximizing f-divergence between the available template answer and the forget answer only w.r.t. the forget data. The variational form of the defined f-divergence theoretically provides a way of loss adjustment by assigning different importance weights for the learning w.r.t. template responses and the forgetting of responses subject to unlearning. Empirical results demonstrate that our approach not only achieves superior unlearning performance compared to existing methods but also minimizes the impact on the model's retained capabilities, ensuring high utility across diverse tasks, including copyrighted content unlearning on Harry Potter dataset and MUSE Benchmark, and entity unlearning on the TOFU dataset.

The training and fine-tuning of large language models (LLMs) often involve diverse textual data from multiple sources, which poses challenges due to conflicting gradient directions, hindering optimization and specialization. These challenges can undermine model generalization across tasks, resulting in reduced downstream performance. Recent research suggests that fine-tuning LLMs on carefully selected, task-specific subsets of data can match or even surpass the performance of using the entire dataset. Building on these insights, we propose the Ensembles of Low-Rank Expert Adapters (ELREA) framework to improve the model's capability to handle diverse tasks. ELREA clusters the training instructions based on their gradient directions, representing different areas of expertise and thereby reducing conflicts during optimization. Expert adapters are then trained on these clusters, utilizing the low-rank adaptation (LoRA) technique to ensure training efficiency and model scalability. During inference, ELREA combines predictions from the most relevant expert adapters based on the input data's gradient similarity to the training clusters, ensuring optimal adapter selection for each task. Experiments show that our method outperforms baseline LoRA adapters trained on the full dataset and other ensemble approaches with similar training and inference complexity across a range of domain-specific tasks.

Recently, Mixture-of-Experts (short as MoE) architecture has achieved remarkable success in increasing the model capacity of large-scale language models. However, MoE requires incorporating significantly more parameters than the base model being extended. In this paper, we propose building a parameter-efficient MoE architecture by sharing information among experts. We adopt the matrix product operator (MPO, a tensor decomposition from quantum many-body physics) to reconstruct the parameter matrix in the expert layer and increase model capacity for pre-trained language models by sharing parameters of the central tensor (containing the core information) among different experts while enabling the specificity through the auxiliary tensors (complementing the central tensor) of different experts. To address the unbalanced optimization issue, we further design the gradient mask strategy for the MPO-based MoE architecture. Extensive experiments based on T5 and GPT-2 show improved performance and efficiency of the pre-trained language model (27.2x reduction in total parameters for the superior model performance, compared with the Switch Transformers). Our code is publicly available at https://github.com/RUCAIBox/MPOE.

This paper considers a novel application of deep AUC maximization (DAM) for multi-instance learning (MIL), in which a single class label is assigned to a bag of instances (e.g., multiple 2D slices of a CT scan for a patient). We address a neglected yet non-negligible computational challenge of MIL in the context of DAM, i.e., bag size is too large to be loaded into {GPU} memory for backpropagation, which is required by the standard pooling methods of MIL. To tackle this challenge, we propose variance-reduced stochastic pooling methods in the spirit of stochastic optimization by formulating the loss function over the pooled prediction as a multi-level compositional function. By synthesizing techniques from stochastic compositional optimization and non-convex min-max optimization, we propose a unified and provable muli-instance DAM (MIDAM) algorithm with stochastic smoothed-max pooling or stochastic attention-based pooling, which only samples a few instances for each bag to compute a stochastic gradient estimator and to update the model parameter. We establish a similar convergence rate of the proposed MIDAM algorithm as the state-of-the-art DAM algorithms. Our extensive experiments on conventional MIL datasets and medical datasets demonstrate the superiority of our MIDAM algorithm.

Several recently proposed stochastic optimization methods that have been successfully used in training deep networks such as RMSProp, Adam, Adadelta, Nadam are based on using gradient updates scaled by square roots of exponential moving averages of squared past gradients. In many applications, e.g. learning with large output spaces, it has been empirically observed that these algorithms fail to converge to an optimal solution (or a critical point in nonconvex settings). We show that one cause for such failures is the exponential moving average used in the algorithms. We provide an explicit example of a simple convex optimization setting where Adam does not converge to the optimal solution, and describe the precise problems with the previous analysis of Adam algorithm. Our analysis suggests that the convergence issues can be fixed by endowing such algorithms with `long-term memory' of past gradients, and propose new variants of the Adam algorithm which not only fix the convergence issues but often also lead to improved empirical performance.

Despite having powerful reasoning and inference capabilities, Large Language Models (LLMs) still need external tools to acquire real-time information retrieval or domain-specific expertise to solve complex tasks, which is referred to as tool learning. Existing tool learning methods primarily rely on tuning with expert trajectories, focusing on token-sequence learning from a linguistic perspective. However, there are several challenges: 1) imitating static trajectories limits their ability to generalize to new tasks. 2) even expert trajectories can be suboptimal, and better solution paths may exist. In this work, we introduce StepTool, a novel step-grained reinforcement learning framework to improve tool learning in LLMs. It consists of two components: Step-grained Reward Shaping, which assigns rewards at each tool interaction based on tool invocation success and its contribution to the task, and Step-grained Optimization, which uses policy gradient methods to optimize the model in a multi-step manner. Experimental results demonstrate that StepTool significantly outperforms existing methods in multi-step, tool-based tasks, providing a robust solution for complex task environments. Codes are available at https://github.com/yuyq18/StepTool.

While recently Large Language Models (LLMs) have achieved remarkable successes, they are vulnerable to certain jailbreaking attacks that lead to generation of inappropriate or harmful content. Manual red-teaming requires finding adversarial prompts that cause such jailbreaking, e.g. by appending a suffix to a given instruction, which is inefficient and time-consuming. On the other hand, automatic adversarial prompt generation often leads to semantically meaningless attacks that can easily be detected by perplexity-based filters, may require gradient information from the TargetLLM, or do not scale well due to time-consuming discrete optimization processes over the token space. In this paper, we present a novel method that uses another LLM, called the AdvPrompter, to generate human-readable adversarial prompts in seconds, sim800times faster than existing optimization-based approaches. We train the AdvPrompter using a novel algorithm that does not require access to the gradients of the TargetLLM. This process alternates between two steps: (1) generating high-quality target adversarial suffixes by optimizing the AdvPrompter predictions, and (2) low-rank fine-tuning of the AdvPrompter with the generated adversarial suffixes. The trained AdvPrompter generates suffixes that veil the input instruction without changing its meaning, such that the TargetLLM is lured to give a harmful response. Experimental results on popular open source TargetLLMs show state-of-the-art results on the AdvBench dataset, that also transfer to closed-source black-box LLM APIs. Further, we demonstrate that by fine-tuning on a synthetic dataset generated by AdvPrompter, LLMs can be made more robust against jailbreaking attacks while maintaining performance, i.e. high MMLU scores.

We investigate the training and performance of generative adversarial networks using the Maximum Mean Discrepancy (MMD) as critic, termed MMD GANs. As our main theoretical contribution, we clarify the situation with bias in GAN loss functions raised by recent work: we show that gradient estimators used in the optimization process for both MMD GANs and Wasserstein GANs are unbiased, but learning a discriminator based on samples leads to biased gradients for the generator parameters. We also discuss the issue of kernel choice for the MMD critic, and characterize the kernel corresponding to the energy distance used for the Cramer GAN critic. Being an integral probability metric, the MMD benefits from training strategies recently developed for Wasserstein GANs. In experiments, the MMD GAN is able to employ a smaller critic network than the Wasserstein GAN, resulting in a simpler and faster-training algorithm with matching performance. We also propose an improved measure of GAN convergence, the Kernel Inception Distance, and show how to use it to dynamically adapt learning rates during GAN training.

Deep neural networks have achieved remarkable progress in enhancing low-light images by improving their brightness and eliminating noise. However, most existing methods construct end-to-end mapping networks heuristically, neglecting the intrinsic prior of image enhancement task and lacking transparency and interpretability. Although some unfolding solutions have been proposed to relieve these issues, they rely on proximal operator networks that deliver ambiguous and implicit priors. In this work, we propose a paradigm for low-light image enhancement that explores the potential of customized learnable priors to improve the transparency of the deep unfolding paradigm. Motivated by the powerful feature representation capability of Masked Autoencoder (MAE), we customize MAE-based illumination and noise priors and redevelop them from two perspectives: 1) structure flow: we train the MAE from a normal-light image to its illumination properties and then embed it into the proximal operator design of the unfolding architecture; and m2) optimization flow: we train MAE from a normal-light image to its gradient representation and then employ it as a regularization term to constrain noise in the model output. These designs improve the interpretability and representation capability of the model.Extensive experiments on multiple low-light image enhancement datasets demonstrate the superiority of our proposed paradigm over state-of-the-art methods. Code is available at https://github.com/zheng980629/CUE.

The enduring challenge in the field of artificial intelligence has been the control of systems to achieve desired behaviours. While for systems governed by straightforward dynamics equations, methods like Linear Quadratic Regulation (LQR) have historically proven highly effective, most real-world tasks, which require a general problem-solver, demand world models with dynamics that cannot be easily described by simple equations. Consequently, these models must be learned from data using neural networks. Most model predictive control (MPC) algorithms designed for visual world models have traditionally explored gradient-free population-based optimisation methods, such as Cross Entropy and Model Predictive Path Integral (MPPI) for planning. However, we present an exploration of a gradient-based alternative that fully leverages the differentiability of the world model. In our study, we conduct a comparative analysis between our method and other MPC-based alternatives, as well as policy-based algorithms. In a sample-efficient setting, our method achieves on par or superior performance compared to the alternative approaches in most tasks. Additionally, we introduce a hybrid model that combines policy networks and gradient-based MPC, which outperforms pure policy based methods thereby holding promise for Gradient-based planning with world models in complex real-world tasks.

Machine learning has emerged as a powerful solution to the modern challenges in accelerator physics. However, the limited availability of beam time, the computational cost of simulations, and the high-dimensionality of optimisation problems pose significant challenges in generating the required data for training state-of-the-art machine learning models. In this work, we introduce Cheetah, a PyTorch-based high-speed differentiable linear-beam dynamics code. Cheetah enables the fast collection of large data sets by reducing computation times by multiple orders of magnitude and facilitates efficient gradient-based optimisation for accelerator tuning and system identification. This positions Cheetah as a user-friendly, readily extensible tool that integrates seamlessly with widely adopted machine learning tools. We showcase the utility of Cheetah through five examples, including reinforcement learning training, gradient-based beamline tuning, gradient-based system identification, physics-informed Bayesian optimisation priors, and modular neural network surrogate modelling of space charge effects. The use of such a high-speed differentiable simulation code will simplify the development of machine learning-based methods for particle accelerators and fast-track their integration into everyday operations of accelerator facilities.

Post-training quantization of Large Language Models (LLMs) is challenging. In this work, we introduce Low-rank Quantization Error Reduction (LQER), which combines quantization and low-rank approximation to recover the model capability. LQER leverages an activation-induced scale matrix to drive the singular value distribution of quantization error towards a desirable distribution, which enables nearly-lossless W4A8 quantization on various LLMs and downstream tasks without the need for knowledge distillation, grid search, or gradient-base iterative optimization. Unlike existing methods, the computation pattern of LQER eliminates the need for specialized Scatter and Gather processes to collect high-precision weights from irregular memory locations. Our W4A8 LLMs achieve near-lossless performance on six popular downstream tasks, while using 1.36times fewer hardware resources than the leading state-of-the-art method. We will open-source our framework once the paper is accepted.

We present a novel adaptive optimization algorithm for large-scale machine learning problems. Equipped with a low-cost estimate of local curvature and Lipschitz smoothness, our method dynamically adapts the search direction and step-size. The search direction contains gradient information preconditioned by a well-scaled diagonal preconditioning matrix that captures the local curvature information. Our methodology does not require the tedious task of learning rate tuning, as the learning rate is updated automatically without adding an extra hyperparameter. We provide convergence guarantees on a comprehensive collection of optimization problems, including convex, strongly convex, and nonconvex problems, in both deterministic and stochastic regimes. We also conduct an extensive empirical evaluation on standard machine learning problems, justifying our algorithm's versatility and demonstrating its strong performance compared to other start-of-the-art first-order and second-order methods.

Large language model (LLM) training and finetuning are often bottlenecked by limited GPU memory. While existing projection-based optimization methods address this by projecting gradients into a lower-dimensional subspace to reduce optimizer state memory, they typically rely on dense projection matrices, which can introduce computational and memory overheads. In this work, we propose Grass (GRAdient Stuctured Sparsification), a novel approach that leverages sparse projections to transform gradients into structured sparse updates. This design not only significantly reduces memory usage for optimizer states but also minimizes gradient memory footprint, computation, and communication costs, leading to substantial throughput improvements. Extensive experiments on pretraining and finetuning tasks demonstrate that Grass achieves competitive performance to full-rank training and existing projection-based methods. Notably, Grass enables half-precision pretraining of a 13B parameter LLaMA model on a single 40GB A100 GPU--a feat infeasible for previous methods--and yields up to a 2times throughput improvement on an 8-GPU system. Code can be found at https://github.com/aashiqmuhamed/GRASS .

Differentiable programming techniques are widely used in the community and are responsible for the machine learning renaissance of the past several decades. While these methods are powerful, they have limits. In this short report, we discuss a common chaos based failure mode which appears in a variety of differentiable circumstances, ranging from recurrent neural networks and numerical physics simulation to training learned optimizers. We trace this failure to the spectrum of the Jacobian of the system under study, and provide criteria for when a practitioner might expect this failure to spoil their differentiation based optimization algorithms.

This monograph presents the main complexity theorems in convex optimization and their corresponding algorithms. Starting from the fundamental theory of black-box optimization, the material progresses towards recent advances in structural optimization and stochastic optimization. Our presentation of black-box optimization, strongly influenced by Nesterov's seminal book and Nemirovski's lecture notes, includes the analysis of cutting plane methods, as well as (accelerated) gradient descent schemes. We also pay special attention to non-Euclidean settings (relevant algorithms include Frank-Wolfe, mirror descent, and dual averaging) and discuss their relevance in machine learning. We provide a gentle introduction to structural optimization with FISTA (to optimize a sum of a smooth and a simple non-smooth term), saddle-point mirror prox (Nemirovski's alternative to Nesterov's smoothing), and a concise description of interior point methods. In stochastic optimization we discuss stochastic gradient descent, mini-batches, random coordinate descent, and sublinear algorithms. We also briefly touch upon convex relaxation of combinatorial problems and the use of randomness to round solutions, as well as random walks based methods.

We consider a family of algorithms that successively sample and minimize simple stochastic models of the objective function. We show that under reasonable conditions on approximation quality and regularity of the models, any such algorithm drives a natural stationarity measure to zero at the rate O(k^{-1/4}). As a consequence, we obtain the first complexity guarantees for the stochastic proximal point, proximal subgradient, and regularized Gauss-Newton methods for minimizing compositions of convex functions with smooth maps. The guiding principle, underlying the complexity guarantees, is that all algorithms under consideration can be interpreted as approximate descent methods on an implicit smoothing of the problem, given by the Moreau envelope. Specializing to classical circumstances, we obtain the long-sought convergence rate of the stochastic projected gradient method, without batching, for minimizing a smooth function on a closed convex set.

Wasserstein gradient flow has emerged as a promising approach to solve optimization problems over the space of probability distributions. A recent trend is to use the well-known JKO scheme in combination with input convex neural networks to numerically implement the proximal step. The most challenging step, in this setup, is to evaluate functions involving density explicitly, such as entropy, in terms of samples. This paper builds on the recent works with a slight but crucial difference: we propose to utilize a variational formulation of the objective function formulated as maximization over a parametric class of functions. Theoretically, the proposed variational formulation allows the construction of gradient flows directly for empirical distributions with a well-defined and meaningful objective function. Computationally, this approach replaces the computationally expensive step in existing methods, to handle objective functions involving density, with inner loop updates that only require a small batch of samples and scale well with the dimension. The performance and scalability of the proposed method are illustrated with the aid of several numerical experiments involving high-dimensional synthetic and real datasets.

In this paper we introduce Feature Gradients, a gradient-based search algorithm for feature selection. Our approach extends a recent result on the estimation of learnability in the sublinear data regime by showing that the calculation can be performed iteratively (i.e., in mini-batches) and in linear time and space with respect to both the number of features D and the sample size N . This, along with a discrete-to-continuous relaxation of the search domain, allows for an efficient, gradient-based search algorithm among feature subsets for very large datasets. Crucially, our algorithm is capable of finding higher-order correlations between features and targets for both the N > D and N < D regimes, as opposed to approaches that do not consider such interactions and/or only consider one regime. We provide experimental demonstration of the algorithm in small and large sample-and feature-size settings.

Optimization in machine learning, both theoretical and applied, is presently dominated by first-order gradient methods such as stochastic gradient descent. Second-order optimization methods, that involve second derivatives and/or second order statistics of the data, are far less prevalent despite strong theoretical properties, due to their prohibitive computation, memory and communication costs. In an attempt to bridge this gap between theoretical and practical optimization, we present a scalable implementation of a second-order preconditioned method (concretely, a variant of full-matrix Adagrad), that along with several critical algorithmic and numerical improvements, provides significant convergence and wall-clock time improvements compared to conventional first-order methods on state-of-the-art deep models. Our novel design effectively utilizes the prevalent heterogeneous hardware architecture for training deep models, consisting of a multicore CPU coupled with multiple accelerator units. We demonstrate superior performance compared to state-of-the-art on very large learning tasks such as machine translation with Transformers, language modeling with BERT, click-through rate prediction on Criteo, and image classification on ImageNet with ResNet-50.

We present an algorithm for minimizing an objective with hard-to-compute gradients by using a related, easier-to-access function as a proxy. Our algorithm is based on approximate proximal point iterations on the proxy combined with relatively few stochastic gradients from the objective. When the difference between the objective and the proxy is delta-smooth, our algorithm guarantees convergence at a rate matching stochastic gradient descent on a delta-smooth objective, which can lead to substantially better sample efficiency. Our algorithm has many potential applications in machine learning, and provides a principled means of leveraging synthetic data, physics simulators, mixed public and private data, and more.

Adaptive optimization methods are widely recognized as among the most popular approaches for training Deep Neural Networks (DNNs). Techniques such as Adam, AdaGrad, and AdaHessian utilize a preconditioner that modifies the search direction by incorporating information about the curvature of the objective function. However, despite their adaptive characteristics, these methods still require manual fine-tuning of the step-size. This, in turn, impacts the time required to solve a particular problem. This paper presents an optimization framework named SANIA to tackle these challenges. Beyond eliminating the need for manual step-size hyperparameter settings, SANIA incorporates techniques to address poorly scaled or ill-conditioned problems. We also explore several preconditioning methods, including Hutchinson's method, which approximates the Hessian diagonal of the loss function. We conclude with an extensive empirical examination of the proposed techniques across classification tasks, covering both convex and non-convex contexts.

We consider solving equality-constrained nonlinear, nonconvex optimization problems. This class of problems appears widely in a variety of applications in machine learning and engineering, ranging from constrained deep neural networks, to optimal control, to PDE-constrained optimization. We develop an adaptive inexact Newton method for this problem class. In each iteration, we solve the Lagrangian Newton system inexactly via a randomized iterative sketching solver, and select a suitable stepsize by performing line search on an exact augmented Lagrangian merit function. The randomized solvers have advantages over deterministic linear system solvers by significantly reducing per-iteration flops complexity and storage cost, when equipped with suitable sketching matrices. Our method adaptively controls the accuracy of the randomized solver and the penalty parameters of the exact augmented Lagrangian, to ensure that the inexact Newton direction is a descent direction of the exact augmented Lagrangian. This allows us to establish a global almost sure convergence. We also show that a unit stepsize is admissible locally, so that our method exhibits a local linear convergence. Furthermore, we prove that the linear convergence can be strengthened to superlinear convergence if we gradually sharpen the adaptive accuracy condition on the randomized solver. We demonstrate the superior performance of our method on benchmark nonlinear problems in CUTEst test set, constrained logistic regression with data from LIBSVM, and a PDE-constrained problem.

It is often advantageous to train models on a subset of the available train examples, because the examples are of variable quality or because one would like to train with fewer examples, without sacrificing performance. We present Gradient Information Optimization (GIO), a scalable, task-agnostic approach to this data selection problem that requires only a small set of (unlabeled) examples representing a target distribution. GIO begins from a natural, information-theoretic objective that is intractable in practice. Our contribution is in showing that it can be made highly scalable through a simple relaxation of the objective and a highly efficient implementation. In experiments with machine translation, spelling correction, and image recognition, we show that GIO delivers outstanding results with very small train sets. These findings are robust to different representation models and hyperparameters for GIO itself. GIO is task- and domain-agnostic and can be applied out-of-the-box to new datasets and domains.

We present EGN, a stochastic second-order optimization algorithm that combines the generalized Gauss-Newton (GN) Hessian approximation with low-rank linear algebra to compute the descent direction. Leveraging the Duncan-Guttman matrix identity, the parameter update is obtained by factorizing a matrix which has the size of the mini-batch. This is particularly advantageous for large-scale machine learning problems where the dimension of the neural network parameter vector is several orders of magnitude larger than the batch size. Additionally, we show how improvements such as line search, adaptive regularization, and momentum can be seamlessly added to EGN to further accelerate the algorithm. Moreover, under mild assumptions, we prove that our algorithm converges to an epsilon-stationary point at a linear rate. Finally, our numerical experiments demonstrate that EGN consistently exceeds, or at most matches the generalization performance of well-tuned SGD, Adam, and SGN optimizers across various supervised and reinforcement learning tasks.

Gradient methods have become mainstream techniques for Bi-Level Optimization (BLO) in learning fields. The validity of existing works heavily rely on either a restrictive Lower- Level Strong Convexity (LLSC) condition or on solving a series of approximation subproblems with high accuracy or both. In this work, by averaging the upper and lower level objectives, we propose a single loop Bi-level Averaged Method of Multipliers (sl-BAMM) for BLO that is simple yet efficient for large-scale BLO and gets rid of the limited LLSC restriction. We further provide non-asymptotic convergence analysis of sl-BAMM towards KKT stationary points, and the comparative advantage of our analysis lies in the absence of strong gradient boundedness assumption, which is always required by others. Thus our theory safely captures a wider variety of applications in deep learning, especially where the upper-level objective is quadratic w.r.t. the lower-level variable. Experimental results demonstrate the superiority of our method.

This paper is a study of fine-tuning of BERT contextual representations, with focus on commonly observed instabilities in few-sample scenarios. We identify several factors that cause this instability: the common use of a non-standard optimization method with biased gradient estimation; the limited applicability of significant parts of the BERT network for down-stream tasks; and the prevalent practice of using a pre-determined, and small number of training iterations. We empirically test the impact of these factors, and identify alternative practices that resolve the commonly observed instability of the process. In light of these observations, we re-visit recently proposed methods to improve few-sample fine-tuning with BERT and re-evaluate their effectiveness. Generally, we observe the impact of these methods diminishes significantly with our modified process.

With the widespread adoption of machine learning systems, the need to curtail their behavior has become increasingly apparent. This is evidenced by recent advancements towards developing models that satisfy robustness, safety, and fairness requirements. These requirements can be imposed (with generalization guarantees) by formulating constrained learning problems that can then be tackled by dual ascent algorithms. Yet, though these algorithms converge in objective value, even in non-convex settings, they cannot guarantee that their outcome is feasible. Doing so requires randomizing over all iterates, which is impractical in virtually any modern applications. Still, final iterates have been observed to perform well in practice. In this work, we address this gap between theory and practice by characterizing the constraint violation of Lagrangian minimizers associated with optimal dual variables, despite lack of convexity. To do this, we leverage the fact that non-convex, finite-dimensional constrained learning problems can be seen as parametrizations of convex, functional problems. Our results show that rich parametrizations effectively mitigate the issue of feasibility in dual methods, shedding light on prior empirical successes of dual learning. We illustrate our findings in fair learning tasks.

We propose a method that achieves near-optimal rates for smooth stochastic convex optimization and requires essentially no prior knowledge of problem parameters. This improves on prior work which requires knowing at least the initial distance to optimality d0. Our method, U-DoG, combines UniXGrad (Kavis et al., 2019) and DoG (Ivgi et al., 2023) with novel iterate stabilization techniques. It requires only loose bounds on d0 and the noise magnitude, provides high probability guarantees under sub-Gaussian noise, and is also near-optimal in the non-smooth case. Our experiments show consistent, strong performance on convex problems and mixed results on neural network training.

We study the problem of constrained efficient global optimization, where both the objective and constraints are expensive black-box functions that can be learned with Gaussian processes. We propose CONFIG (CONstrained efFIcient Global Optimization), a simple and effective algorithm to solve it. Under certain regularity assumptions, we show that our algorithm enjoys the same cumulative regret bound as that in the unconstrained case and similar cumulative constraint violation upper bounds. For commonly used Matern and Squared Exponential kernels, our bounds are sublinear and allow us to derive a convergence rate to the optimal solution of the original constrained problem. In addition, our method naturally provides a scheme to declare infeasibility when the original black-box optimization problem is infeasible. Numerical experiments on sampled instances from the Gaussian process, artificial numerical problems, and a black-box building controller tuning problem all demonstrate the competitive performance of our algorithm. Compared to the other state-of-the-art methods, our algorithm significantly improves the theoretical guarantees, while achieving competitive empirical performance.

We present new algorithms for optimizing non-smooth, non-convex stochastic objectives based on a novel analysis technique. This improves the current best-known complexity for finding a (delta,epsilon)-stationary point from O(epsilon^{-4}delta^{-1}) stochastic gradient queries to O(epsilon^{-3}delta^{-1}), which we also show to be optimal. Our primary technique is a reduction from non-smooth non-convex optimization to online learning, after which our results follow from standard regret bounds in online learning. For deterministic and second-order smooth objectives, applying more advanced optimistic online learning techniques enables a new complexity of O(epsilon^{-1.5}delta^{-0.5}). Our techniques also recover all optimal or best-known results for finding epsilon stationary points of smooth or second-order smooth objectives in both stochastic and deterministic settings.

Popular machine learning approaches forgo second-order information due to the difficulty of computing curvature in high dimensions. We present FOSI, a novel meta-algorithm that improves the performance of any base first-order optimizer by efficiently incorporating second-order information during the optimization process. In each iteration, FOSI implicitly splits the function into two quadratic functions defined on orthogonal subspaces, then uses a second-order method to minimize the first, and the base optimizer to minimize the other. We formally analyze FOSI's convergence and the conditions under which it improves a base optimizer. Our empirical evaluation demonstrates that FOSI improves the convergence rate and optimization time of first-order methods such as Heavy-Ball and Adam, and outperforms second-order methods (K-FAC and L-BFGS).

Recent Meta-learning for Black-Box Optimization (MetaBBO) methods harness neural networks to meta-learn configurations of traditional black-box optimizers. Despite their success, they are inevitably restricted by the limitations of predefined hand-crafted optimizers. In this paper, we present Symbol, a novel framework that promotes the automated discovery of black-box optimizers through symbolic equation learning. Specifically, we propose a Symbolic Equation Generator (SEG) that allows closed-form optimization rules to be dynamically generated for specific tasks and optimization steps. Within Symbol, we then develop three distinct strategies based on reinforcement learning, so as to meta-learn the SEG efficiently. Extensive experiments reveal that the optimizers generated by Symbol not only surpass the state-of-the-art BBO and MetaBBO baselines, but also exhibit exceptional zero-shot generalization abilities across entirely unseen tasks with different problem dimensions, population sizes, and optimization horizons. Furthermore, we conduct in-depth analyses of our Symbol framework and the optimization rules that it generates, underscoring its desirable flexibility and interpretability.

Gradient descent optimization algorithms, while increasingly popular, are often used as black-box optimizers, as practical explanations of their strengths and weaknesses are hard to come by. This article aims to provide the reader with intuitions with regard to the behaviour of different algorithms that will allow her to put them to use. In the course of this overview, we look at different variants of gradient descent, summarize challenges, introduce the most common optimization algorithms, review architectures in a parallel and distributed setting, and investigate additional strategies for optimizing gradient descent.

Many optimization problems are inherently multi-objective. To address them, we formalize Jacobian descent (JD), a direct generalization of gradient descent for vector-valued functions. Each step of this algorithm relies on a Jacobian matrix consisting of one gradient per objective. The aggregator, responsible for reducing this matrix into an update vector, characterizes JD. While the multi-task learning literature already contains a variety of aggregators, they often lack some natural properties. In particular, the update should not conflict with any objective and should scale proportionally to the norm of each gradient. We propose a new aggregator specifically designed to satisfy this. Emphasizing conflict between objectives, we then highlight direct applications for our methods. Most notably, we introduce instance-wise risk minimization (IWRM), a learning paradigm in which the loss of each training example is considered a separate objective. On simple image classification tasks, IWRM exhibits promising results compared to the direct minimization of the average loss. The performance of our aggregator in those experiments also corroborates our theoretical findings. Lastly, as speed is the main limitation of JD, we provide a path towards a more efficient implementation.

Machine learning systems typically assume that the distributions of training and test sets match closely. However, a critical requirement of such systems in the real world is their ability to generalize to unseen domains. Here, we propose an inter-domain gradient matching objective that targets domain generalization by maximizing the inner product between gradients from different domains. Since direct optimization of the gradient inner product can be computationally prohibitive -- requires computation of second-order derivatives -- we derive a simpler first-order algorithm named Fish that approximates its optimization. We demonstrate the efficacy of Fish on 6 datasets from the Wilds benchmark, which captures distribution shift across a diverse range of modalities. Our method produces competitive results on these datasets and surpasses all baselines on 4 of them. We perform experiments on both the Wilds benchmark, which captures distribution shift in the real world, as well as datasets in DomainBed benchmark that focuses more on synthetic-to-real transfer. Our method produces competitive results on both benchmarks, demonstrating its effectiveness across a wide range of domain generalization tasks.

Stochastic gradient descent method and its variants constitute the core optimization algorithms that achieve good convergence rates for solving machine learning problems. These rates are obtained especially when these algorithms are fine-tuned for the application at hand. Although this tuning process can require large computational costs, recent work has shown that these costs can be reduced by line search methods that iteratively adjust the stepsize. We propose an alternative approach to stochastic line search by using a new algorithm based on forward step model building. This model building step incorporates second-order information that allows adjusting not only the stepsize but also the search direction. Noting that deep learning model parameters come in groups (layers of tensors), our method builds its model and calculates a new step for each parameter group. This novel diagonalization approach makes the selected step lengths adaptive. We provide convergence rate analysis, and experimentally show that the proposed algorithm achieves faster convergence and better generalization in well-known test problems. More precisely, SMB requires less tuning, and shows comparable performance to other adaptive methods.

We propose a categorical semantics of gradient-based machine learning algorithms in terms of lenses, parametrised maps, and reverse derivative categories. This foundation provides a powerful explanatory and unifying framework: it encompasses a variety of gradient descent algorithms such as ADAM, AdaGrad, and Nesterov momentum, as well as a variety of loss functions such as as MSE and Softmax cross-entropy, shedding new light on their similarities and differences. Our approach to gradient-based learning has examples generalising beyond the familiar continuous domains (modelled in categories of smooth maps) and can be realized in the discrete setting of boolean circuits. Finally, we demonstrate the practical significance of our framework with an implementation in Python.

This paper investigates the distinctions between gradient methods applied to non-differentiable functions (NGDMs) and classical gradient descents (GDs) designed for differentiable functions. First, we demonstrate significant differences in the convergence properties of NGDMs compared to GDs, challenging the applicability of the extensive neural network convergence literature based on L-smoothness to non-smooth neural networks. Next, we demonstrate the paradoxical nature of NGDM solutions for L_{1}-regularized problems, showing that increasing the regularization penalty leads to an increase in the L_{1} norm of optimal solutions in NGDMs. Consequently, we show that widely adopted L_{1} penalization-based techniques for network pruning do not yield expected results. Finally, we explore the Edge of Stability phenomenon, indicating its inapplicability even to Lipschitz continuous convex differentiable functions, leaving its relevance to non-convex non-differentiable neural networks inconclusive. Our analysis exposes misguided interpretations of NGDMs in widely referenced papers and texts due to an overreliance on strong smoothness assumptions, emphasizing the necessity for a nuanced understanding of foundational assumptions in the analysis of these systems.

Learning to Optimize (L2O), a technique that utilizes machine learning to learn an optimization algorithm automatically from data, has gained arising attention in recent years. A generic L2O approach parameterizes the iterative update rule and learns the update direction as a black-box network. While the generic approach is widely applicable, the learned model can overfit and may not generalize well to out-of-distribution test sets. In this paper, we derive the basic mathematical conditions that successful update rules commonly satisfy. Consequently, we propose a novel L2O model with a mathematics-inspired structure that is broadly applicable and generalized well to out-of-distribution problems. Numerical simulations validate our theoretical findings and demonstrate the superior empirical performance of the proposed L2O model.

We consider stochastic unconstrained bilevel optimization problems when only the first-order gradient oracles are available. While numerous optimization methods have been proposed for tackling bilevel problems, existing methods either tend to require possibly expensive calculations regarding Hessians of lower-level objectives, or lack rigorous finite-time performance guarantees. In this work, we propose a Fully First-order Stochastic Approximation (F2SA) method, and study its non-asymptotic convergence properties. Specifically, we show that F2SA converges to an epsilon-stationary solution of the bilevel problem after epsilon^{-7/2}, epsilon^{-5/2}, and epsilon^{-3/2} iterations (each iteration using O(1) samples) when stochastic noises are in both level objectives, only in the upper-level objective, and not present (deterministic settings), respectively. We further show that if we employ momentum-assisted gradient estimators, the iteration complexities can be improved to epsilon^{-5/2}, epsilon^{-4/2}, and epsilon^{-3/2}, respectively. We demonstrate even superior practical performance of the proposed method over existing second-order based approaches on MNIST data-hypercleaning experiments.

We develop an analytical framework to characterize the set of optimal ReLU neural networks by reformulating the non-convex training problem as a convex program. We show that the global optima of the convex parameterization are given by a polyhedral set and then extend this characterization to the optimal set of the non-convex training objective. Since all stationary points of the ReLU training problem can be represented as optima of sub-sampled convex programs, our work provides a general expression for all critical points of the non-convex objective. We then leverage our results to provide an optimal pruning algorithm for computing minimal networks, establish conditions for the regularization path of ReLU networks to be continuous, and develop sensitivity results for minimal ReLU networks.

We introduce a new algorithm named WGAN, an alternative to traditional GAN training. In this new model, we show that we can improve the stability of learning, get rid of problems like mode collapse, and provide meaningful learning curves useful for debugging and hyperparameter searches. Furthermore, we show that the corresponding optimization problem is sound, and provide extensive theoretical work highlighting the deep connections to other distances between distributions.

We analyze Newton's method with lazy Hessian updates for solving general possibly non-convex optimization problems. We propose to reuse a previously seen Hessian for several iterations while computing new gradients at each step of the method. This significantly reduces the overall arithmetical complexity of second-order optimization schemes. By using the cubic regularization technique, we establish fast global convergence of our method to a second-order stationary point, while the Hessian does not need to be updated each iteration. For convex problems, we justify global and local superlinear rates for lazy Newton steps with quadratic regularization, which is easier to compute. The optimal frequency for updating the Hessian is once every d iterations, where d is the dimension of the problem. This provably improves the total arithmetical complexity of second-order algorithms by a factor d.

We consider the problem of global optimization with noisy zeroth order oracles - a well-motivated problem useful for various applications ranging from hyper-parameter tuning for deep learning to new material design. Existing work relies on Gaussian processes or other non-parametric family, which suffers from the curse of dimensionality. In this paper, we propose a new algorithm GO-UCB that leverages a parametric family of functions (e.g., neural networks) instead. Under a realizable assumption and a few other mild geometric conditions, we show that GO-UCB achieves a cumulative regret of O(T) where T is the time horizon. At the core of GO-UCB is a carefully designed uncertainty set over parameters based on gradients that allows optimistic exploration. Synthetic and real-world experiments illustrate GO-UCB works better than Bayesian optimization approaches in high dimensional cases, even if the model is misspecified.

This paper focuses on the problem of constrained stochastic optimization. A zeroth order Frank-Wolfe algorithm is proposed, which in addition to the projection-free nature of the vanilla Frank-Wolfe algorithm makes it gradient free. Under convexity and smoothness assumption, we show that the proposed algorithm converges to the optimal objective function at a rate Oleft(1/T^{1/3}right), where T denotes the iteration count. In particular, the primal sub-optimality gap is shown to have a dimension dependence of Oleft(d^{1/3}right), which is the best known dimension dependence among all zeroth order optimization algorithms with one directional derivative per iteration. For non-convex functions, we obtain the Frank-Wolfe gap to be Oleft(d^{1/3}T^{-1/4}right). Experiments on black-box optimization setups demonstrate the efficacy of the proposed algorithm.

Algorithms for min-max optimization and variational inequalities are often studied under monotonicity assumptions. Motivated by non-monotone machine learning applications, we follow the line of works [Diakonikolas et al., 2021, Lee and Kim, 2021, Pethick et al., 2022, B\"ohm, 2022] aiming at going beyond monotonicity by considering the weaker negative comonotonicity assumption. In particular, we provide tight complexity analyses for the Proximal Point, Extragradient, and Optimistic Gradient methods in this setup, closing some questions on their working guarantees beyond monotonicity.

Representing a manifold of very high-dimensional data with generative models has been shown to be computationally efficient in practice. However, this requires that the data manifold admits a global parameterization. In order to represent manifolds of arbitrary topology, we propose to learn a mixture model of variational autoencoders. Here, every encoder-decoder pair represents one chart of a manifold. We propose a loss function for maximum likelihood estimation of the model weights and choose an architecture that provides us the analytical expression of the charts and of their inverses. Once the manifold is learned, we use it for solving inverse problems by minimizing a data fidelity term restricted to the learned manifold. To solve the arising minimization problem we propose a Riemannian gradient descent algorithm on the learned manifold. We demonstrate the performance of our method for low-dimensional toy examples as well as for deblurring and electrical impedance tomography on certain image manifolds.

Incorporating a deep generative model as the prior distribution in inverse problems has established substantial success in reconstructing images from corrupted observations. Notwithstanding, the existing optimization approaches use gradient descent largely without adapting to the non-convex nature of the problem and can be sensitive to initial values, impeding further performance improvement. In this paper, we propose an efficient amortized optimization scheme for inverse problems with a deep generative prior. Specifically, the optimization task with high degrees of difficulty is decomposed into optimizing a sequence of much easier ones. We provide a theoretical guarantee of the proposed algorithm and empirically validate it on different inverse problems. As a result, our approach outperforms baseline methods qualitatively and quantitatively by a large margin.

Optimal transport is an important tool in machine learning, allowing to capture geometric properties of the data through a linear program on transport polytopes. We present a single-loop optimization algorithm for minimizing general convex objectives on these domains, utilizing the principles of Sinkhorn matrix scaling and mirror descent. The proposed algorithm is robust to noise, and can be used in an online setting. We provide theoretical guarantees for convex objectives and experimental results showcasing it effectiveness on both synthetic and real-world data.

We introduce two complementary techniques for efficient adaptive optimization that reduce memory requirements while accelerating training of large-scale neural networks. The first technique, Subset-Norm adaptive step size, generalizes AdaGrad-Norm and AdaGrad(-Coordinate) by reducing the second moment term's memory footprint from O(d) to O(d) through step-size sharing, where d is the model size. For non-convex smooth objectives under coordinate-wise sub-gaussian gradient noise, we prove a noise-adapted high-probability convergence guarantee showing improved dimensional dependence over existing methods. Our second technique, Subspace-Momentum, reduces the momentum state's memory footprint by operating in a low-dimensional subspace while applying standard SGD in the orthogonal complement. We establish high-probability convergence rates under similar relaxed assumptions. Empirical evaluation on LLaMA models from 60M to 1B parameters demonstrates the effectiveness of our methods, where combining subset-norm with subspace-momentum achieves Adam's validation perplexity in approximately half the training tokens (6.8B vs 13.1B) while using only 20% of the Adam's optimizer-states memory footprint and requiring minimal additional hyperparameter tuning.

Gradient regularization (GR) is a method that penalizes the gradient norm of the training loss during training. While some studies have reported that GR can improve generalization performance, little attention has been paid to it from the algorithmic perspective, that is, the algorithms of GR that efficiently improve the performance. In this study, we first reveal that a specific finite-difference computation, composed of both gradient ascent and descent steps, reduces the computational cost of GR. Next, we show that the finite-difference computation also works better in the sense of generalization performance. We theoretically analyze a solvable model, a diagonal linear network, and clarify that GR has a desirable implicit bias to so-called rich regime and finite-difference computation strengthens this bias. Furthermore, finite-difference GR is closely related to some other algorithms based on iterative ascent and descent steps for exploring flat minima. In particular, we reveal that the flooding method can perform finite-difference GR in an implicit way. Thus, this work broadens our understanding of GR for both practice and theory.

Imposing known physical constraints, such as conservation laws, during neural network training introduces an inductive bias that can improve accuracy, reliability, convergence, and data efficiency for modeling physical dynamics. While such constraints can be softly imposed via loss function penalties, recent advancements in differentiable physics and optimization improve performance by incorporating PDE-constrained optimization as individual layers in neural networks. This enables a stricter adherence to physical constraints. However, imposing hard constraints significantly increases computational and memory costs, especially for complex dynamical systems. This is because it requires solving an optimization problem over a large number of points in a mesh, representing spatial and temporal discretizations, which greatly increases the complexity of the constraint. To address this challenge, we develop a scalable approach to enforce hard physical constraints using Mixture-of-Experts (MoE), which can be used with any neural network architecture. Our approach imposes the constraint over smaller decomposed domains, each of which is solved by an "expert" through differentiable optimization. During training, each expert independently performs a localized backpropagation step by leveraging the implicit function theorem; the independence of each expert allows for parallelization across multiple GPUs. Compared to standard differentiable optimization, our scalable approach achieves greater accuracy in the neural PDE solver setting for predicting the dynamics of challenging non-linear systems. We also improve training stability and require significantly less computation time during both training and inference stages.

In this paper, we propose a general deep learning training framework XGrad which introduces weight prediction into the popular gradient-based optimizers to boost their convergence and generalization when training the deep neural network (DNN) models. In particular, ahead of each mini-batch training, the future weights are predicted according to the update rule of the used optimizer and are then applied to both the forward pass and backward propagation. In this way, during the whole training period, the optimizer always utilizes the gradients w.r.t. the future weights to update the DNN parameters, making the gradient-based optimizer achieve better convergence and generalization compared to the original optimizer without weight prediction. XGrad is rather straightforward to implement yet pretty effective in boosting the convergence of gradient-based optimizers and the accuracy of DNN models. Empirical results concerning the most three popular gradient-based optimizers including SGD with momentum, Adam, and AdamW demonstrate the effectiveness of our proposal. The experimental results validate that XGrad can attain higher model accuracy than the original optimizers when training the DNN models. The code of XGrad will be available at: https://github.com/guanleics/XGrad.

We consider a deep matrix factorization model of covariance matrices trained with the Bures-Wasserstein distance. While recent works have made important advances in the study of the optimization problem for overparametrized low-rank matrix approximation, much emphasis has been placed on discriminative settings and the square loss. In contrast, our model considers another interesting type of loss and connects with the generative setting. We characterize the critical points and minimizers of the Bures-Wasserstein distance over the space of rank-bounded matrices. For low-rank matrices the Hessian of this loss can theoretically blow up, which creates challenges to analyze convergence of optimizaton methods. We establish convergence results for gradient flow using a smooth perturbative version of the loss and convergence results for finite step size gradient descent under certain assumptions on the initial weights.

We show that learning-rate schedules for large model training behave surprisingly similar to a performance bound from non-smooth convex optimization theory. We provide a bound for the constant schedule with linear cooldown; in particular, the practical benefit of cooldown is reflected in the bound due to the absence of logarithmic terms. Further, we show that this surprisingly close match between optimization theory and practice can be exploited for learning-rate tuning: we achieve noticeable improvements for training 124M and 210M Llama-type models by (i) extending the schedule for continued training with optimal learning-rate, and (ii) transferring the optimal learning-rate across schedules.

Recently, an intriguing class of non-convex optimization problems has emerged in the context of learning directed acyclic graphs (DAGs). These problems involve minimizing a given loss or score function, subject to a non-convex continuous constraint that penalizes the presence of cycles in a graph. In this work, we delve into the optimization challenges associated with this class of non-convex programs. To address these challenges, we propose a bi-level algorithm that leverages the non-convex constraint in a novel way. The outer level of the algorithm optimizes over topological orders by iteratively swapping pairs of nodes within the topological order of a DAG. A key innovation of our approach is the development of an effective method for generating a set of candidate swapping pairs for each iteration. At the inner level, given a topological order, we utilize off-the-shelf solvers that can handle linear constraints. The key advantage of our proposed algorithm is that it is guaranteed to find a local minimum or a KKT point under weaker conditions compared to previous work and finds solutions with lower scores. Extensive experiments demonstrate that our method outperforms state-of-the-art approaches in terms of achieving a better score. Additionally, our method can also be used as a post-processing algorithm to significantly improve the score of other algorithms. Code implementing the proposed method is available at https://github.com/duntrain/topo.

Federated optimization, an emerging paradigm which finds wide real-world applications such as federated learning, enables multiple clients (e.g., edge devices) to collaboratively optimize a global function. The clients do not share their local datasets and typically only share their local gradients. However, the gradient information is not available in many applications of federated optimization, which hence gives rise to the paradigm of federated zeroth-order optimization (ZOO). Existing federated ZOO algorithms suffer from the limitations of query and communication inefficiency, which can be attributed to (a) their reliance on a substantial number of function queries for gradient estimation and (b) the significant disparity between their realized local updates and the intended global updates. To this end, we (a) introduce trajectory-informed gradient surrogates which is able to use the history of function queries during optimization for accurate and query-efficient gradient estimation, and (b) develop the technique of adaptive gradient correction using these gradient surrogates to mitigate the aforementioned disparity. Based on these, we propose the federated zeroth-order optimization using trajectory-informed surrogate gradients (FZooS) algorithm for query- and communication-efficient federated ZOO. Our FZooS achieves theoretical improvements over the existing approaches, which is supported by our real-world experiments such as federated black-box adversarial attack and federated non-differentiable metric optimization.

Recently, flat minima are proven to be effective for improving generalization and sharpness-aware minimization (SAM) achieves state-of-the-art performance. Yet the current definition of flatness discussed in SAM and its follow-ups are limited to the zeroth-order flatness (i.e., the worst-case loss within a perturbation radius). We show that the zeroth-order flatness can be insufficient to discriminate minima with low generalization error from those with high generalization error both when there is a single minimum or multiple minima within the given perturbation radius. Thus we present first-order flatness, a stronger measure of flatness focusing on the maximal gradient norm within a perturbation radius which bounds both the maximal eigenvalue of Hessian at local minima and the regularization function of SAM. We also present a novel training procedure named Gradient norm Aware Minimization (GAM) to seek minima with uniformly small curvature across all directions. Experimental results show that GAM improves the generalization of models trained with current optimizers such as SGD and AdamW on various datasets and networks. Furthermore, we show that GAM can help SAM find flatter minima and achieve better generalization.

The success of deep learning is due in large part to our ability to solve certain massive non-convex optimization problems with relative ease. Though non-convex optimization is NP-hard, simple algorithms -- often variants of stochastic gradient descent -- exhibit surprising effectiveness in fitting large neural networks in practice. We argue that neural network loss landscapes often contain (nearly) a single basin after accounting for all possible permutation symmetries of hidden units a la Entezari et al. 2021. We introduce three algorithms to permute the units of one model to bring them into alignment with a reference model in order to merge the two models in weight space. This transformation produces a functionally equivalent set of weights that lie in an approximately convex basin near the reference model. Experimentally, we demonstrate the single basin phenomenon across a variety of model architectures and datasets, including the first (to our knowledge) demonstration of zero-barrier linear mode connectivity between independently trained ResNet models on CIFAR-10. Additionally, we identify intriguing phenomena relating model width and training time to mode connectivity. Finally, we discuss shortcomings of the linear mode connectivity hypothesis, including a counterexample to the single basin theory.

Training neural networks involves solving large-scale non-convex optimization problems. This task has long been believed to be extremely difficult, with fear of local minima and other obstacles motivating a variety of schemes to improve optimization, such as unsupervised pretraining. However, modern neural networks are able to achieve negligible training error on complex tasks, using only direct training with stochastic gradient descent. We introduce a simple analysis technique to look for evidence that such networks are overcoming local optima. We find that, in fact, on a straight path from initialization to solution, a variety of state of the art neural networks never encounter any significant obstacles.

We study the SAM (Sharpness-Aware Minimization) optimizer which has recently attracted a lot of interest due to its increased performance over more classical variants of stochastic gradient descent. Our main contribution is the derivation of continuous-time models (in the form of SDEs) for SAM and two of its variants, both for the full-batch and mini-batch settings. We demonstrate that these SDEs are rigorous approximations of the real discrete-time algorithms (in a weak sense, scaling linearly with the learning rate). Using these models, we then offer an explanation of why SAM prefers flat minima over sharp ones~--~by showing that it minimizes an implicitly regularized loss with a Hessian-dependent noise structure. Finally, we prove that SAM is attracted to saddle points under some realistic conditions. Our theoretical results are supported by detailed experiments.

We derive a simple and model-independent formula for the change in the generalization gap due to a gradient descent update. We then compare the change in the test error for stochastic gradient descent to the change in test error from an equivalent number of gradient descent updates and show explicitly that stochastic gradient descent acts to regularize generalization error by decorrelating nearby updates. These calculations depends on the details of the model only through the mean and covariance of the gradient distribution, which may be readily measured for particular models of interest. We discuss further improvements to these calculations and comment on possible implications for stochastic optimization.

Policy gradient methods hold great potential for solving complex continuous control tasks. Still, their training efficiency can be improved by exploiting structure within the optimization problem. Recent work indicates that supervised learning can be accelerated by leveraging the fact that gradients lie in a low-dimensional and slowly-changing subspace. In this paper, we conduct a thorough evaluation of this phenomenon for two popular deep policy gradient methods on various simulated benchmark tasks. Our results demonstrate the existence of such gradient subspaces despite the continuously changing data distribution inherent to reinforcement learning. These findings reveal promising directions for future work on more efficient reinforcement learning, e.g., through improving parameter-space exploration or enabling second-order optimization.

Learning rate schedules used in practice bear little resemblance to those recommended by theory. We close much of this theory/practice gap, and as a consequence are able to derive new problem-adaptive learning rate schedules. Our key technical contribution is a refined analysis of learning rate schedules for a wide class of optimization algorithms (including SGD). In contrast to most prior works that study the convergence of the average iterate, we study the last iterate, which is what most people use in practice. When considering only worst-case analysis, our theory predicts that the best choice is the linear decay schedule: a popular choice in practice that sets the stepsize proportionally to 1 - t/T, where t is the current iteration and T is the total number of steps. To go beyond this worst-case analysis, we use the observed gradient norms to derive schedules refined for any particular task. These refined schedules exhibit learning rate warm-up and rapid learning rate annealing near the end of training. Ours is the first systematic approach to automatically yield both of these properties. We perform the most comprehensive evaluation of learning rate schedules to date, evaluating across 10 diverse deep learning problems, a series of LLMs, and a suite of logistic regression problems. We validate that overall, the linear-decay schedule matches or outperforms all commonly used default schedules including cosine annealing, and that our schedule refinement method gives further improvements.

We study first-order methods with preconditioning for solving structured nonlinear convex optimization problems. We propose a new family of preconditioners generated by symmetric polynomials. They provide first-order optimization methods with a provable improvement of the condition number, cutting the gaps between highest eigenvalues, without explicit knowledge of the actual spectrum. We give a stochastic interpretation of this preconditioning in terms of coordinate volume sampling and compare it with other classical approaches, including the Chebyshev polynomials. We show how to incorporate a polynomial preconditioning into the Gradient and Fast Gradient Methods and establish the corresponding global complexity bounds. Finally, we propose a simple adaptive search procedure that automatically chooses the best possible polynomial preconditioning for the Gradient Method, minimizing the objective along a low-dimensional Krylov subspace. Numerical experiments confirm the efficiency of our preconditioning strategies for solving various machine learning problems.

Particle gradient descent, which uses particles to represent a probability measure and performs gradient descent on particles in parallel, is widely used to optimize functions of probability measures. This paper considers particle gradient descent with a finite number of particles and establishes its theoretical guarantees to optimize functions that are displacement convex in measures. Concretely, for Lipschitz displacement convex functions defined on probability over R^d, we prove that O(1/epsilon^2) particles and O(d/epsilon^4) computations are sufficient to find the epsilon-optimal solutions. We further provide improved complexity bounds for optimizing smooth displacement convex functions. We demonstrate the application of our results for function approximation with specific neural architectures with two-dimensional inputs.

To minimize the average of a set of log-convex functions, the stochastic Newton method iteratively updates its estimate using subsampled versions of the full objective's gradient and Hessian. We contextualize this optimization problem as sequential Bayesian inference on a latent state-space model with a discriminatively-specified observation process. Applying Bayesian filtering then yields a novel optimization algorithm that considers the entire history of gradients and Hessians when forming an update. We establish matrix-based conditions under which the effect of older observations diminishes over time, in a manner analogous to Polyak's heavy ball momentum. We illustrate various aspects of our approach with an example and review other relevant innovations for the stochastic Newton method.

Non-convex optimization plays a key role in a growing number of machine learning applications. This motivates the identification of specialized structure that enables sharper theoretical analysis. One such identified structure is quasar-convexity, a non-convex generalization of convexity that subsumes convex functions. Existing algorithms for minimizing quasar-convex functions in the stochastic setting have either high complexity or slow convergence, which prompts us to derive a new class of stochastic methods for optimizing smooth quasar-convex functions. We demonstrate that our algorithms have fast convergence and outperform existing algorithms on several examples, including the classical problem of learning linear dynamical systems. We also present a unified analysis of our newly proposed algorithms and a previously studied deterministic algorithm.

We present a method to formulate algorithm discovery as program search, and apply it to discover optimization algorithms for deep neural network training. We leverage efficient search techniques to explore an infinite and sparse program space. To bridge the large generalization gap between proxy and target tasks, we also introduce program selection and simplification strategies. Our method discovers a simple and effective optimization algorithm, Lion (Evo\textbf{Lved Sign Momentum}). It is more memory-efficient than Adam as it only keeps track of the momentum. Different from adaptive optimizers, its update has the same magnitude for each parameter calculated through the sign operation. We compare Lion with widely used optimizers, such as Adam and Adafactor, for training a variety of models on different tasks. On image classification, Lion boosts the accuracy of ViT by up to 2% on ImageNet and saves up to 5x the pre-training compute on JFT. On vision-language contrastive learning, we achieve 88.3% zero-shot and 91.1% fine-tuning accuracy on ImageNet, surpassing the previous best results by 2% and 0.1%, respectively. On diffusion models, Lion outperforms Adam by achieving a better FID score and reducing the training compute by up to 2.3x. For autoregressive, masked language modeling, and fine-tuning, Lion exhibits a similar or better performance compared to Adam. Our analysis of Lion reveals that its performance gain grows with the training batch size. It also requires a smaller learning rate than Adam due to the larger norm of the update produced by the sign function. Additionally, we examine the limitations of Lion and identify scenarios where its improvements are small or not statistically significant. The implementation of Lion is publicly available.

This paper presents Dual Lagrangian Learning (DLL), a principled learning methodology for dual conic optimization proxies. DLL leverages conic duality and the representation power of ML models to provide high-duality, dual-feasible solutions, and therefore valid Lagrangian dual bounds, for linear and nonlinear conic optimization problems. The paper introduces a systematic dual completion procedure, differentiable conic projection layers, and a self-supervised learning framework based on Lagrangian duality. It also provides closed-form dual completion formulae for broad classes of conic problems, which eliminate the need for costly implicit layers. The effectiveness of DLL is demonstrated on linear and nonlinear conic optimization problems. The proposed methodology significantly outperforms a state-of-the-art learning-based method, and achieves 1000x speedups over commercial interior-point solvers with optimality gaps under 0.5\% on average.

We introduce Gradient Descent with Adaptive Momentum Scaling (Grams), a novel optimization algorithm that decouples the direction and magnitude of parameter updates in deep learning. Unlike traditional optimizers that directly integrate momentum into updates, Grams separates the update direction, derived from current gradients, from momentum, which is used solely for adaptive magnitude scaling. This approach enables Grams to achieve improved loss descent compared to state-of-the-art cautious and momentum-based optimizers. We establish a global convergence guarantee for Grams and validate its effectiveness through extensive empirical evaluations. The results demonstrate Grams' superior performance, including faster convergence and better generalization, compared to widely-used optimizers such as Adam, Lion, and their cautious variants. Our results highlight Grams' potential as a transformative approach for efficient optimization in large-scale machine learning.

Many machine learning methods operate by inverting a neural network at inference time, which has become a popular technique for solving inverse problems in computer vision, robotics, and graphics. However, these methods often involve gradient descent through a highly non-convex loss landscape, causing the optimization process to be unstable and slow. We introduce a method that learns a loss landscape where gradient descent is efficient, bringing massive improvement and acceleration to the inversion process. We demonstrate this advantage on a number of methods for both generative and discriminative tasks, including GAN inversion, adversarial defense, and 3D human pose reconstruction.

We consider the general class of time-homogeneous stochastic dynamical systems, both discrete and continuous, and study the problem of learning a representation of the state that faithfully captures its dynamics. This is instrumental to learning the transfer operator or the generator of the system, which in turn can be used for numerous tasks, such as forecasting and interpreting the system dynamics. We show that the search for a good representation can be cast as an optimization problem over neural networks. Our approach is supported by recent results in statistical learning theory, highlighting the role of approximation error and metric distortion in the learning problem. The objective function we propose is associated with projection operators from the representation space to the data space, overcomes metric distortion, and can be empirically estimated from data. In the discrete-time setting, we further derive a relaxed objective function that is differentiable and numerically well-conditioned. We compare our method against state-of-the-art approaches on different datasets, showing better performance across the board.

Adaptive gradient-based optimizers, particularly Adam, have left their mark in training large-scale deep learning models. The strength of such optimizers is that they exhibit fast convergence while being more robust to hyperparameter choice. However, they often generalize worse than non-adaptive methods. Recent studies have tied this performance gap to flat minima selection: adaptive methods tend to find solutions in sharper basins of the loss landscape, which in turn hurts generalization. To overcome this issue, we propose a new memory-augmented version of Adam that promotes exploration towards flatter minima by using a buffer of critical momentum terms during training. Intuitively, the use of the buffer makes the optimizer overshoot outside the basin of attraction if it is not wide enough. We empirically show that our method improves the performance of several variants of Adam on standard supervised language modelling and image classification tasks.

A common architectural choice for deep metric learning is a convolutional neural network followed by global average pooling (GAP). Albeit simple, GAP is a highly effective way to aggregate information. One possible explanation for the effectiveness of GAP is considering each feature vector as representing a different semantic entity and GAP as a convex combination of them. Following this perspective, we generalize GAP and propose a learnable generalized sum pooling method (GSP). GSP improves GAP with two distinct abilities: i) the ability to choose a subset of semantic entities, effectively learning to ignore nuisance information, and ii) learning the weights corresponding to the importance of each entity. Formally, we propose an entropy-smoothed optimal transport problem and show that it is a strict generalization of GAP, i.e., a specific realization of the problem gives back GAP. We show that this optimization problem enjoys analytical gradients enabling us to use it as a direct learnable replacement for GAP. We further propose a zero-shot loss to ease the learning of GSP. We show the effectiveness of our method with extensive evaluations on 4 popular metric learning benchmarks. Code is available at: GSP-DML Framework

The non-convexity of the artificial neural network (ANN) training landscape brings inherent optimization difficulties. While the traditional back-propagation stochastic gradient descent (SGD) algorithm and its variants are effective in certain cases, they can become stuck at spurious local minima and are sensitive to initializations and hyperparameters. Recent work has shown that the training of an ANN with ReLU activations can be reformulated as a convex program, bringing hope to globally optimizing interpretable ANNs. However, naively solving the convex training formulation has an exponential complexity, and even an approximation heuristic requires cubic time. In this work, we characterize the quality of this approximation and develop two efficient algorithms that train ANNs with global convergence guarantees. The first algorithm is based on the alternating direction method of multiplier (ADMM). It solves both the exact convex formulation and the approximate counterpart. Linear global convergence is achieved, and the initial several iterations often yield a solution with high prediction accuracy. When solving the approximate formulation, the per-iteration time complexity is quadratic. The second algorithm, based on the "sampled convex programs" theory, is simpler to implement. It solves unconstrained convex formulations and converges to an approximately globally optimal classifier. The non-convexity of the ANN training landscape exacerbates when adversarial training is considered. We apply the robust convex optimization theory to convex training and develop convex formulations that train ANNs robust to adversarial inputs. Our analysis explicitly focuses on one-hidden-layer fully connected ANNs, but can extend to more sophisticated architectures.

Momentum based optimizers are central to a wide range of machine learning applications. These typically rely on an Exponential Moving Average (EMA) of gradients, which decays exponentially the present contribution of older gradients. This accounts for gradients being local linear approximations which lose their relevance as the iterate moves along the loss landscape. This work questions the use of a single EMA to accumulate past gradients and empirically demonstrates how this choice can be sub-optimal: a single EMA cannot simultaneously give a high weight to the immediate past, and a non-negligible weight to older gradients. Building on this observation, we propose AdEMAMix, a simple modification of the Adam optimizer with a mixture of two EMAs to better take advantage of past gradients. Our experiments on language modeling and image classification show -- quite surprisingly -- that gradients can stay relevant for tens of thousands of steps. They help to converge faster, and often to lower minima: e.g., a 1.3B parameter AdEMAMix LLM trained on 101B tokens performs comparably to an AdamW model trained on 197B tokens (+95%). Moreover, our method significantly slows-down model forgetting during training. Our work motivates further exploration of different types of functions to leverage past gradients, beyond EMAs.

Distributed and federated learning algorithms and techniques associated primarily with minimization problems. However, with the increase of minimax optimization and variational inequality problems in machine learning, the necessity of designing efficient distributed/federated learning approaches for these problems is becoming more apparent. In this paper, we provide a unified convergence analysis of communication-efficient local training methods for distributed variational inequality problems (VIPs). Our approach is based on a general key assumption on the stochastic estimates that allows us to propose and analyze several novel local training algorithms under a single framework for solving a class of structured non-monotone VIPs. We present the first local gradient descent-accent algorithms with provable improved communication complexity for solving distributed variational inequalities on heterogeneous data. The general algorithmic framework recovers state-of-the-art algorithms and their sharp convergence guarantees when the setting is specialized to minimization or minimax optimization problems. Finally, we demonstrate the strong performance of the proposed algorithms compared to state-of-the-art methods when solving federated minimax optimization problems.

Smoothness and low dimensional structures play central roles in improving generalization and stability in learning and statistics. This work combines techniques from semi-infinite constrained learning and manifold regularization to learn representations that are globally smooth on a manifold. To do so, it shows that under typical conditions the problem of learning a Lipschitz continuous function on a manifold is equivalent to a dynamically weighted manifold regularization problem. This observation leads to a practical algorithm based on a weighted Laplacian penalty whose weights are adapted using stochastic gradient techniques. It is shown that under mild conditions, this method estimates the Lipschitz constant of the solution, learning a globally smooth solution as a byproduct. Experiments on real world data illustrate the advantages of the proposed method relative to existing alternatives.

Using backpropagation to compute gradients of objective functions for optimization has remained a mainstay of machine learning. Backpropagation, or reverse-mode differentiation, is a special case within the general family of automatic differentiation algorithms that also includes the forward mode. We present a method to compute gradients based solely on the directional derivative that one can compute exactly and efficiently via the forward mode. We call this formulation the forward gradient, an unbiased estimate of the gradient that can be evaluated in a single forward run of the function, entirely eliminating the need for backpropagation in gradient descent. We demonstrate forward gradient descent in a range of problems, showing substantial savings in computation and enabling training up to twice as fast in some cases.

Recently the LARS and LAMB optimizers have been proposed for training neural networks faster using large batch sizes. LARS and LAMB add layer-wise normalization to the update rules of Heavy-ball momentum and Adam, respectively, and have become popular in prominent benchmarks and deep learning libraries. However, without fair comparisons to standard optimizers, it remains an open question whether LARS and LAMB have any benefit over traditional, generic algorithms. In this work we demonstrate that standard optimization algorithms such as Nesterov momentum and Adam can match or exceed the results of LARS and LAMB at large batch sizes. Our results establish new, stronger baselines for future comparisons at these batch sizes and shed light on the difficulties of comparing optimizers for neural network training more generally.

Machine learning models are often tuned by nesting optimization of model weights inside the optimization of hyperparameters. We give a method to collapse this nested optimization into joint stochastic optimization of weights and hyperparameters. Our process trains a neural network to output approximately optimal weights as a function of hyperparameters. We show that our technique converges to locally optimal weights and hyperparameters for sufficiently large hypernetworks. We compare this method to standard hyperparameter optimization strategies and demonstrate its effectiveness for tuning thousands of hyperparameters.

We consider the optimization problem of the form min_{x in R^d} f(x) triangleq E_{xi} [F(x; xi)], where the component F(x;xi) is L-mean-squared Lipschitz but possibly nonconvex and nonsmooth. The recently proposed gradient-free method requires at most O( L^4 d^{3/2} epsilon^{-4} + Delta L^3 d^{3/2} delta^{-1} epsilon^{-4}) stochastic zeroth-order oracle complexity to find a (delta,epsilon)-Goldstein stationary point of objective function, where Delta = f(x_0) - inf_{x in R^d} f(x) and x_0 is the initial point of the algorithm. This paper proposes a more efficient algorithm using stochastic recursive gradient estimators, which improves the complexity to O(L^3 d^{3/2} epsilon^{-3}+ Delta L^2 d^{3/2} delta^{-1} epsilon^{-3}).

We consider a class of structured fractional minimization problems, in which the numerator part of the objective is the sum of a differentiable convex function and a convex non-smooth function, while the denominator part is a convex or concave function. This problem is difficult to solve since it is non-convex. By exploiting the structure of the problem, we propose two Coordinate Descent (CD) methods for solving this problem. The proposed methods iteratively solve a one-dimensional subproblem globally, and they are guaranteed to converge to coordinate-wise stationary points. In the case of a convex denominator, under a weak locally bounded non-convexity condition, we prove that the optimality of coordinate-wise stationary point is stronger than that of the standard critical point and directional point. Under additional suitable conditions, CD methods converge Q-linearly to coordinate-wise stationary points. In the case of a concave denominator, we show that any critical point is a global minimum, and CD methods converge to the global minimum with a sublinear convergence rate. We demonstrate the applicability of the proposed methods to some machine learning and signal processing models. Our experiments on real-world data have shown that our method significantly and consistently outperforms existing methods in terms of accuracy.

Forward Gradients - the idea of using directional derivatives in forward differentiation mode - have recently been shown to be utilizable for neural network training while avoiding problems generally associated with backpropagation gradient computation, such as locking and memorization requirements. The cost is the requirement to guess the step direction, which is hard in high dimensions. While current solutions rely on weighted averages over isotropic guess vector distributions, we propose to strongly bias our gradient guesses in directions that are much more promising, such as feedback obtained from small, local auxiliary networks. For a standard computer vision neural network, we conduct a rigorous study systematically covering a variety of combinations of gradient targets and gradient guesses, including those previously presented in the literature. We find that using gradients obtained from a local loss as a candidate direction drastically improves on random noise in Forward Gradient methods.

The choice of batch sizes in stochastic gradient optimizers is critical for model training. However, the practice of varying batch sizes throughout the training process is less explored compared to other hyperparameters. We investigate adaptive batch size strategies derived from adaptive sampling methods, traditionally applied only in stochastic gradient descent. Given the significant interplay between learning rates and batch sizes, and considering the prevalence of adaptive gradient methods in deep learning, we emphasize the need for adaptive batch size strategies in these contexts. We introduce AdAdaGrad and its scalar variant AdAdaGradNorm, which incrementally increase batch sizes during training, while model updates are performed using AdaGrad and AdaGradNorm. We prove that AdaGradNorm converges with high probability at a rate of O(1/K) for finding a first-order stationary point of smooth nonconvex functions within K iterations. AdaGrad also demonstrates similar convergence properties when integrated with a novel coordinate-wise variant of our adaptive batch size strategies. Our theoretical claims are supported by numerical experiments on various image classification tasks, highlighting the enhanced adaptability of progressive batching protocols in deep learning and the potential of such adaptive batch size strategies with adaptive gradient optimizers in large-scale model training.

Optimization problems over dynamic networks have been extensively studied and widely used in the past decades to formulate numerous real-world problems. However, (1) traditional optimization-based approaches do not scale to large networks, and (2) the design of good heuristics or approximation algorithms often requires significant manual trial-and-error. In this work, we argue that data-driven strategies can automate this process and learn efficient algorithms without compromising optimality. To do so, we present network control problems through the lens of reinforcement learning and propose a graph network-based framework to handle a broad class of problems. Instead of naively computing actions over high-dimensional graph elements, e.g., edges, we propose a bi-level formulation where we (1) specify a desired next state via RL, and (2) solve a convex program to best achieve it, leading to drastically improved scalability and performance. We further highlight a collection of desirable features to system designers, investigate design decisions, and present experiments on real-world control problems showing the utility, scalability, and flexibility of our framework.

Several first order stochastic optimization methods commonly used in the Euclidean domain such as stochastic gradient descent (SGD), accelerated gradient descent or variance reduced methods have already been adapted to certain Riemannian settings. However, some of the most popular of these optimization tools - namely Adam , Adagrad and the more recent Amsgrad - remain to be generalized to Riemannian manifolds. We discuss the difficulty of generalizing such adaptive schemes to the most agnostic Riemannian setting, and then provide algorithms and convergence proofs for geodesically convex objectives in the particular case of a product of Riemannian manifolds, in which adaptivity is implemented across manifolds in the cartesian product. Our generalization is tight in the sense that choosing the Euclidean space as Riemannian manifold yields the same algorithms and regret bounds as those that were already known for the standard algorithms. Experimentally, we show faster convergence and to a lower train loss value for Riemannian adaptive methods over their corresponding baselines on the realistic task of embedding the WordNet taxonomy in the Poincare ball.

Block coordinate descent (BCD) methods are widely used for large-scale numerical optimization because of their cheap iteration costs, low memory requirements, amenability to parallelization, and ability to exploit problem structure. Three main algorithmic choices influence the performance of BCD methods: the block partitioning strategy, the block selection rule, and the block update rule. In this paper we explore all three of these building blocks and propose variations for each that can significantly improve the progress made by each BCD iteration. We (i) propose new greedy block-selection strategies that guarantee more progress per iteration than the Gauss-Southwell rule; (ii) explore practical issues like how to implement the new rules when using "variable" blocks; (iii) explore the use of message-passing to compute matrix or Newton updates efficiently on huge blocks for problems with sparse dependencies between variables; and (iv) consider optimal active manifold identification, which leads to bounds on the "active-set complexity" of BCD methods and leads to superlinear convergence for certain problems with sparse solutions (and in some cases finite termination at an optimal solution). We support all of our findings with numerical results for the classic machine learning problems of least squares, logistic regression, multi-class logistic regression, label propagation, and L1-regularization.

We present AI-SARAH, a practical variant of SARAH. As a variant of SARAH, this algorithm employs the stochastic recursive gradient yet adjusts step-size based on local geometry. AI-SARAH implicitly computes step-size and efficiently estimates local Lipschitz smoothness of stochastic functions. It is fully adaptive, tune-free, straightforward to implement, and computationally efficient. We provide technical insight and intuitive illustrations on its design and convergence. We conduct extensive empirical analysis and demonstrate its strong performance compared with its classical counterparts and other state-of-the-art first-order methods in solving convex machine learning problems.

In recent years, various powerful policy gradient algorithms have been proposed in deep reinforcement learning. While all these algorithms build on the Policy Gradient Theorem, the specific design choices differ significantly across algorithms. We provide a holistic overview of on-policy policy gradient algorithms to facilitate the understanding of both their theoretical foundations and their practical implementations. In this overview, we include a detailed proof of the continuous version of the Policy Gradient Theorem, convergence results and a comprehensive discussion of practical algorithms. We compare the most prominent algorithms on continuous control environments and provide insights on the benefits of regularization. All code is available at https://github.com/Matt00n/PolicyGradientsJax.

Recently, the impressive empirical success of policy gradient (PG) methods has catalyzed the development of their theoretical foundations. Despite the huge efforts directed at the design of efficient stochastic PG-type algorithms, the understanding of their convergence to a globally optimal policy is still limited. In this work, we develop improved global convergence guarantees for a general class of Fisher-non-degenerate parameterized policies which allows to address the case of continuous state action spaces. First, we propose a Normalized Policy Gradient method with Implicit Gradient Transport (N-PG-IGT) and derive a mathcal{O}(varepsilon^{-2.5}) sample complexity of this method for finding a global varepsilon-optimal policy. Improving over the previously known mathcal{O}(varepsilon^{-3}) complexity, this algorithm does not require the use of importance sampling or second-order information and samples only one trajectory per iteration. Second, we further improve this complexity to mathcal{mathcal{O} }(varepsilon^{-2}) by considering a Hessian-Aided Recursive Policy Gradient ((N)-HARPG) algorithm enhanced with a correction based on a Hessian-vector product. Interestingly, both algorithms are (i) simple and easy to implement: single-loop, do not require large batches of trajectories and sample at most two trajectories per iteration; (ii) computationally and memory efficient: they do not require expensive subroutines at each iteration and can be implemented with memory linear in the dimension of parameters.

The optimization algorithm and its hyperparameters can significantly affect the training speed and resulting model accuracy in machine learning applications. The wish list for an ideal optimizer includes fast and smooth convergence to low error, low computational demand, and general applicability. Our recently introduced continual resilient (CoRe) optimizer has shown superior performance compared to other state-of-the-art first-order gradient-based optimizers for training lifelong machine learning potentials. In this work we provide an extensive performance comparison of the CoRe optimizer and nine other optimization algorithms including the Adam optimizer and resilient backpropagation (RPROP) for diverse machine learning tasks. We analyze the influence of different hyperparameters and provide generally applicable values. The CoRe optimizer yields best or competitive performance in every investigated application, while only one hyperparameter needs to be changed depending on mini-batch or batch learning.

Gradient-free/zeroth-order methods for black-box convex optimization have been extensively studied in the last decade with the main focus on oracle calls complexity. In this paper, besides the oracle complexity, we focus also on iteration complexity, and propose a generic approach that, based on optimal first-order methods, allows to obtain in a black-box fashion new zeroth-order algorithms for non-smooth convex optimization problems. Our approach not only leads to optimal oracle complexity, but also allows to obtain iteration complexity similar to first-order methods, which, in turn, allows to exploit parallel computations to accelerate the convergence of our algorithms. We also elaborate on extensions for stochastic optimization problems, saddle-point problems, and distributed optimization.

SGD does not produce robust results on datasets with label noise. Because the gradients calculated according to the losses of the noisy samples cause the optimization process to go in the wrong direction. In this paper, as an alternative to SGD, we recommend using samples with loss less than a threshold value determined during the optimization process, instead of using all samples in the mini-batch. Our proposed method, Adaptive-k, aims to exclude label noise samples from the optimization process and make the process robust. On noisy datasets, we found that using a threshold-based approach, such as Adaptive-k, produces better results than using all samples or a fixed number of low-loss samples in the mini-batch. Based on our theoretical analysis and experimental results, we show that the Adaptive-k method is closest to the performance of the oracle, in which noisy samples are entirely removed from the dataset. Adaptive-k is a simple but effective method. It does not require prior knowledge of the noise ratio of the dataset, does not require additional model training, and does not increase training time significantly. The code for Adaptive-k is available at https://github.com/enesdedeoglu-TR/Adaptive-k

We propose a novel approach to scaling LLM inference for code generation. We frame code generation as a black box optimization problem within the code space, and employ optimization-inspired techniques to enhance exploration. Specifically, we introduce Scattered Forest Search to enhance solution diversity while searching for solutions. Our theoretical analysis illustrates how these methods avoid local optima during optimization. Extensive experiments on HumanEval, MBPP, APPS, CodeContests, and Leetcode reveal significant performance improvements. For instance, our method achieves a pass@1 rate of 67.1% on HumanEval+ and 87.2% on HumanEval with GPT-3.5, marking improvements of 8.6% and 4.3% over the state-of-the-art, while also halving the iterations needed to find the correct solution. Furthermore, our method scales more efficiently than existing search techniques, including tree search, line search, and repeated sampling.

Recent work has shown that the training of a one-hidden-layer, scalar-output fully-connected ReLU neural network can be reformulated as a finite-dimensional convex program. Unfortunately, the scale of such a convex program grows exponentially in data size. In this work, we prove that a stochastic procedure with a linear complexity well approximates the exact formulation. Moreover, we derive a convex optimization approach to efficiently solve the "adversarial training" problem, which trains neural networks that are robust to adversarial input perturbations. Our method can be applied to binary classification and regression, and provides an alternative to the current adversarial training methods, such as Fast Gradient Sign Method (FGSM) and Projected Gradient Descent (PGD). We demonstrate in experiments that the proposed method achieves a noticeably better adversarial robustness and performance than the existing methods.

Bilevel optimization is an important formulation for many machine learning problems. Current bilevel optimization algorithms assume that the gradient of the upper-level function is Lipschitz. However, recent studies reveal that certain neural networks such as recurrent neural networks (RNNs) and long-short-term memory networks (LSTMs) exhibit potential unbounded smoothness, rendering conventional bilevel optimization algorithms unsuitable. In this paper, we design a new bilevel optimization algorithm, namely BO-REP, to address this challenge. This algorithm updates the upper-level variable using normalized momentum and incorporates two novel techniques for updating the lower-level variable: initialization refinement and periodic updates. Specifically, once the upper-level variable is initialized, a subroutine is invoked to obtain a refined estimate of the corresponding optimal lower-level variable, and the lower-level variable is updated only after every specific period instead of each iteration. When the upper-level problem is nonconvex and unbounded smooth, and the lower-level problem is strongly convex, we prove that our algorithm requires mathcal{O}(1/epsilon^4) iterations to find an epsilon-stationary point in the stochastic setting, where each iteration involves calling a stochastic gradient or Hessian-vector product oracle. Notably, this result matches the state-of-the-art complexity results under the bounded smoothness setting and without mean-squared smoothness of the stochastic gradient, up to logarithmic factors. Our proof relies on novel technical lemmas for the periodically updated lower-level variable, which are of independent interest. Our experiments on hyper-representation learning, hyperparameter optimization, and data hyper-cleaning for text classification tasks demonstrate the effectiveness of our proposed algorithm.

This paper extends the classic theory of convex optimization to the minimization of functions that are equal to the negated logarithm of what we term as a sum-log-concave function, i.e., a sum of log-concave functions. In particular, we show that such functions are in general not convex but still satisfy generalized convexity inequalities. These inequalities unveil the key importance of a certain vector that we call the cross-gradient and that is, in general, distinct from the usual gradient. Thus, we propose the Cross Gradient Descent (XGD) algorithm moving in the opposite direction of the cross-gradient and derive a convergence analysis. As an application of our sum-log-concave framework, we introduce the so-called checkered regression method relying on a sum-log-concave function. This classifier extends (multiclass) logistic regression to non-linearly separable problems since it is capable of tessellating the feature space by using any given number of hyperplanes, creating a checkerboard-like pattern of decision regions.

We propose a tuning-free dynamic SGD step size formula, which we call Distance over Gradients (DoG). The DoG step sizes depend on simple empirical quantities (distance from the initial point and norms of gradients) and have no ``learning rate'' parameter. Theoretically, we show that a slight variation of the DoG formula enjoys strong parameter-free convergence guarantees for stochastic convex optimization assuming only locally bounded stochastic gradients. Empirically, we consider a broad range of vision and language transfer learning tasks, and show that DoG's performance is close to that of SGD with tuned learning rate. We also propose a per-layer variant of DoG that generally outperforms tuned SGD, approaching the performance of tuned Adam. A PyTorch implementation is available at https://github.com/formll/dog

The core challenge of high-dimensional and expensive black-box optimization (BBO) is how to obtain better performance faster with little function evaluation cost. The essence of the problem is how to design an efficient optimization strategy tailored to the target task. This paper designs a powerful optimization framework to automatically learn the optimization strategies from the target or cheap surrogate task without human intervention. However, current methods are weak for this due to poor representation of optimization strategy. To achieve this, 1) drawing on the mechanism of genetic algorithm, we propose a deep neural network framework called B2Opt, which has a stronger representation of optimization strategies based on survival of the fittest; 2) B2Opt can utilize the cheap surrogate functions of the target task to guide the design of the efficient optimization strategies. Compared to the state-of-the-art BBO baselines, B2Opt can achieve multiple orders of magnitude performance improvement with less function evaluation cost. We validate our proposal on high-dimensional synthetic functions and two real-world applications. We also find that deep B2Opt performs better than shallow ones.

Bayesian optimization is an approach to optimizing objective functions that take a long time (minutes or hours) to evaluate. It is best-suited for optimization over continuous domains of less than 20 dimensions, and tolerates stochastic noise in function evaluations. It builds a surrogate for the objective and quantifies the uncertainty in that surrogate using a Bayesian machine learning technique, Gaussian process regression, and then uses an acquisition function defined from this surrogate to decide where to sample. In this tutorial, we describe how Bayesian optimization works, including Gaussian process regression and three common acquisition functions: expected improvement, entropy search, and knowledge gradient. We then discuss more advanced techniques, including running multiple function evaluations in parallel, multi-fidelity and multi-information source optimization, expensive-to-evaluate constraints, random environmental conditions, multi-task Bayesian optimization, and the inclusion of derivative information. We conclude with a discussion of Bayesian optimization software and future research directions in the field. Within our tutorial material we provide a generalization of expected improvement to noisy evaluations, beyond the noise-free setting where it is more commonly applied. This generalization is justified by a formal decision-theoretic argument, standing in contrast to previous ad hoc modifications.

Combinatorial optimization (CO) problems are often NP-hard and thus out of reach for exact algorithms, making them a tempting domain to apply machine learning methods. The highly structured constraints in these problems can hinder either optimization or sampling directly in the solution space. On the other hand, GFlowNets have recently emerged as a powerful machinery to efficiently sample from composite unnormalized densities sequentially and have the potential to amortize such solution-searching processes in CO, as well as generate diverse solution candidates. In this paper, we design Markov decision processes (MDPs) for different combinatorial problems and propose to train conditional GFlowNets to sample from the solution space. Efficient training techniques are also developed to benefit long-range credit assignment. Through extensive experiments on a variety of different CO tasks with synthetic and realistic data, we demonstrate that GFlowNet policies can efficiently find high-quality solutions.

Going beyond stochastic gradient descent (SGD), what new phenomena emerge in wide neural networks trained by adaptive optimizers like Adam? Here we show: The same dichotomy between feature learning and kernel behaviors (as in SGD) holds for general optimizers as well, including Adam -- albeit with a nonlinear notion of "kernel." We derive the corresponding "neural tangent" and "maximal update" limits for any architecture. Two foundational advances underlie the above results: 1) A new Tensor Program language, NEXORT, that can express how adaptive optimizers process gradients into updates. 2) The introduction of bra-ket notation to drastically simplify expressions and calculations in Tensor Programs. This work summarizes and generalizes all previous results in the Tensor Programs series of papers.

Second-order optimization has been developed to accelerate the training of deep neural networks and it is being applied to increasingly larger-scale models. In this study, towards training on further larger scales, we identify a specific parameterization for second-order optimization that promotes feature learning in a stable manner even if the network width increases significantly. Inspired by a maximal update parameterization, we consider a one-step update of the gradient and reveal the appropriate scales of hyperparameters including random initialization, learning rates, and damping terms. Our approach covers two major second-order optimization algorithms, K-FAC and Shampoo, and we demonstrate that our parameterization achieves higher generalization performance in feature learning. In particular, it enables us to transfer the hyperparameters across models with different widths.

We study the problem of learning a single neuron with respect to the L_2^2-loss in the presence of adversarial label noise. We give an efficient algorithm that, for a broad family of activations including ReLUs, approximates the optimal L_2^2-error within a constant factor. Our algorithm applies under much milder distributional assumptions compared to prior work. The key ingredient enabling our results is a novel connection to local error bounds from optimization theory.

There has been a large literature of neural architecture search, but most existing work made use of heuristic rules that largely constrained the search flexibility. In this paper, we first relax these manually designed constraints and enlarge the search space to contain more than 10^{160} candidates. In the new space, most existing differentiable search methods can fail dramatically. We then propose a novel algorithm named Gradual One-Level Differentiable Neural Architecture Search (GOLD-NAS) which introduces a variable resource constraint to one-level optimization so that the weak operators are gradually pruned out from the super-network. In standard image classification benchmarks, GOLD-NAS can find a series of Pareto-optimal architectures within a single search procedure. Most of the discovered architectures were never studied before, yet they achieve a nice tradeoff between recognition accuracy and model complexity. We believe the new space and search algorithm can advance the search of differentiable NAS.

We present a new algorithm to optimize distributions defined implicitly by parameterized stochastic diffusions. Doing so allows us to modify the outcome distribution of sampling processes by optimizing over their parameters. We introduce a general framework for first-order optimization of these processes, that performs jointly, in a single loop, optimization and sampling steps. This approach is inspired by recent advances in bilevel optimization and automatic implicit differentiation, leveraging the point of view of sampling as optimization over the space of probability distributions. We provide theoretical guarantees on the performance of our method, as well as experimental results demonstrating its effectiveness in real-world settings.

Iterative methods are ubiquitous in large-scale scientific computing applications, and a number of approaches based on meta-learning have been recently proposed to accelerate them. However, a systematic study of these approaches and how they differ from meta-learning is lacking. In this paper, we propose a framework to analyze such learning-based acceleration approaches, where one can immediately identify a departure from classical meta-learning. We show that this departure may lead to arbitrary deterioration of model performance. Based on our analysis, we introduce a novel training method for learning-based acceleration of iterative methods. Furthermore, we theoretically prove that the proposed method improves upon the existing methods, and demonstrate its significant advantage and versatility through various numerical applications.

Bayesian Optimization (BO) is typically used to optimize an unknown function f that is noisy and costly to evaluate, by exploiting an acquisition function that must be maximized at each optimization step. Even if provably asymptotically optimal BO algorithms are efficient at optimizing low-dimensional functions, scaling them to high-dimensional spaces remains an open problem, often tackled by assuming an additive structure for f. By doing so, BO algorithms typically introduce additional restrictive assumptions on the additive structure that reduce their applicability domain. This paper contains two main contributions: (i) we relax the restrictive assumptions on the additive structure of f without weakening the maximization guarantees of the acquisition function, and (ii) we address the over-exploration problem for decentralized BO algorithms. To these ends, we propose DuMBO, an asymptotically optimal decentralized BO algorithm that achieves very competitive performance against state-of-the-art BO algorithms, especially when the additive structure of f comprises high-dimensional factors.

We introduce a unified framework for iterative reasoning that leverages non-Euclidean geometry via Bregman divergences, higher-order operator averaging, and adaptive feedback mechanisms. Our analysis establishes that, under mild smoothness and contractivity assumptions, a generalized update scheme not only unifies classical methods such as mirror descent and dynamic programming but also captures modern chain-of-thought reasoning processes in large language models. In particular, we prove that our accelerated iterative update achieves an O(1/t^2) convergence rate in the absence of persistent perturbations, and we further demonstrate that feedback (iterative) architectures are necessary to approximate certain fixed-point functions efficiently. These theoretical insights bridge classical acceleration techniques with contemporary applications in neural computation and optimization.

We focus on the problem of black-box adversarial attacks, where the aim is to generate adversarial examples for deep learning models solely based on information limited to output label~(hard label) to a queried data input. We propose a simple and efficient Bayesian Optimization~(BO) based approach for developing black-box adversarial attacks. Issues with BO's performance in high dimensions are avoided by searching for adversarial examples in a structured low-dimensional subspace. We demonstrate the efficacy of our proposed attack method by evaluating both ell_infty and ell_2 norm constrained untargeted and targeted hard label black-box attacks on three standard datasets - MNIST, CIFAR-10 and ImageNet. Our proposed approach consistently achieves 2x to 10x higher attack success rate while requiring 10x to 20x fewer queries compared to the current state-of-the-art black-box adversarial attacks.

This paper provides the first tight convergence analyses for RMSProp and Adam in non-convex optimization under the most relaxed assumptions of coordinate-wise generalized smoothness and affine noise variance. We first analyze RMSProp, which is a special case of Adam with adaptive learning rates but without first-order momentum. Specifically, to solve the challenges due to dependence among adaptive update, unbounded gradient estimate and Lipschitz constant, we demonstrate that the first-order term in the descent lemma converges and its denominator is upper bounded by a function of gradient norm. Based on this result, we show that RMSProp with proper hyperparameters converges to an epsilon-stationary point with an iteration complexity of mathcal O(epsilon^{-4}). We then generalize our analysis to Adam, where the additional challenge is due to a mismatch between the gradient and first-order momentum. We develop a new upper bound on the first-order term in the descent lemma, which is also a function of the gradient norm. We show that Adam with proper hyperparameters converges to an epsilon-stationary point with an iteration complexity of mathcal O(epsilon^{-4}). Our complexity results for both RMSProp and Adam match with the complexity lower bound established in arjevani2023lower.

We present a novel deep learning approach to approximate the solution of large, sparse, symmetric, positive-definite linear systems of equations. These systems arise from many problems in applied science, e.g., in numerical methods for partial differential equations. Algorithms for approximating the solution to these systems are often the bottleneck in problems that require their solution, particularly for modern applications that require many millions of unknowns. Indeed, numerical linear algebra techniques have been investigated for many decades to alleviate this computational burden. Recently, data-driven techniques have also shown promise for these problems. Motivated by the conjugate gradients algorithm that iteratively selects search directions for minimizing the matrix norm of the approximation error, we design an approach that utilizes a deep neural network to accelerate convergence via data-driven improvement of the search directions. Our method leverages a carefully chosen convolutional network to approximate the action of the inverse of the linear operator up to an arbitrary constant. We train the network using unsupervised learning with a loss function equal to the L^2 difference between an input and the system matrix times the network evaluation, where the unspecified constant in the approximate inverse is accounted for. We demonstrate the efficacy of our approach on spatially discretized Poisson equations with millions of degrees of freedom arising in computational fluid dynamics applications. Unlike state-of-the-art learning approaches, our algorithm is capable of reducing the linear system residual to a given tolerance in a small number of iterations, independent of the problem size. Moreover, our method generalizes effectively to various systems beyond those encountered during training.

Adaptive optimization methods such as AdaGrad, RMSprop and Adam have been proposed to achieve a rapid training process with an element-wise scaling term on learning rates. Though prevailing, they are observed to generalize poorly compared with SGD or even fail to converge due to unstable and extreme learning rates. Recent work has put forward some algorithms such as AMSGrad to tackle this issue but they failed to achieve considerable improvement over existing methods. In our paper, we demonstrate that extreme learning rates can lead to poor performance. We provide new variants of Adam and AMSGrad, called AdaBound and AMSBound respectively, which employ dynamic bounds on learning rates to achieve a gradual and smooth transition from adaptive methods to SGD and give a theoretical proof of convergence. We further conduct experiments on various popular tasks and models, which is often insufficient in previous work. Experimental results show that new variants can eliminate the generalization gap between adaptive methods and SGD and maintain higher learning speed early in training at the same time. Moreover, they can bring significant improvement over their prototypes, especially on complex deep networks. The implementation of the algorithm can be found at https://github.com/Luolc/AdaBound .

Training deep neural networks--and more recently, large models--demands efficient and scalable optimizers. Adaptive gradient algorithms like Adam, AdamW, and their variants have been central to this task. Despite the development of numerous variance reduction algorithms in the past decade aimed at accelerating stochastic optimization in both convex and nonconvex settings, variance reduction has not found widespread success in training deep neural networks or large language models. Consequently, it has remained a less favored approach in modern AI. In this paper, to unleash the power of variance reduction for efficient training of large models, we propose a unified optimization framework, MARS (Make vAriance Reduction Shine), which reconciles preconditioned gradient methods with variance reduction via a scaled stochastic recursive momentum technique. Within our framework, we introduce three instances of MARS that leverage preconditioned gradient updates based on AdamW, Lion, and Shampoo, respectively. We also draw a connection between our algorithms and existing optimizers. Experimental results on training GPT-2 models indicate that MARS consistently outperforms AdamW by a large margin.

We investigate a general formulation for clustering and transductive few-shot learning, which integrates prototype-based objectives, Laplacian regularization and supervision constraints from a few labeled data points. We propose a concave-convex relaxation of the problem, and derive a computationally efficient block-coordinate bound optimizer, with convergence guarantee. At each iteration,our optimizer computes independent (parallel) updates for each point-to-cluster assignment. Therefore, it could be trivially distributed for large-scale clustering and few-shot tasks. Furthermore, we provides a thorough convergence analysis based on point-to-set maps. Were port comprehensive clustering and few-shot learning experiments over various data sets, showing that our method yields competitive performances, in term of accuracy and optimization quality, while scaling up to large problems. Using standard training on the base classes, without resorting to complex meta-learning and episodic-training strategies, our approach outperforms state-of-the-art few-shot methods by significant margins, across various models, settings and data sets. Surprisingly, we found that even standard clustering procedures (e.g., K-means), which correspond to particular, non-regularized cases of our general model, already achieve competitive performances in comparison to the state-of-the-art in few-shot learning. These surprising results point to the limitations of the current few-shot benchmarks, and question the viability of a large body of convoluted few-shot learning techniques in the recent literature.

In this work, we study first-order algorithms for solving Bilevel Optimization (BO) where the objective functions are smooth but possibly nonconvex in both levels and the variables are restricted to closed convex sets. As a first step, we study the landscape of BO through the lens of penalty methods, in which the upper- and lower-level objectives are combined in a weighted sum with penalty parameter sigma > 0. In particular, we establish a strong connection between the penalty function and the hyper-objective by explicitly characterizing the conditions under which the values and derivatives of the two must be O(sigma)-close. A by-product of our analysis is the explicit formula for the gradient of hyper-objective when the lower-level problem has multiple solutions under minimal conditions, which could be of independent interest. Next, viewing the penalty formulation as O(sigma)-approximation of the original BO, we propose first-order algorithms that find an epsilon-stationary solution by optimizing the penalty formulation with sigma = O(epsilon). When the perturbed lower-level problem uniformly satisfies the small-error proximal error-bound (EB) condition, we propose a first-order algorithm that converges to an epsilon-stationary point of the penalty function, using in total O(epsilon^{-3}) and O(epsilon^{-7}) accesses to first-order (stochastic) gradient oracles when the oracle is deterministic and oracles are noisy, respectively. Under an additional assumption on stochastic oracles, we show that the algorithm can be implemented in a fully {\it single-loop} manner, i.e., with O(1) samples per iteration, and achieves the improved oracle-complexity of O(epsilon^{-3}) and O(epsilon^{-5}), respectively.

Combinatorial optimization (CO) is naturally discrete, making machine learning based on differentiable optimization inapplicable. Karalias & Loukas (2020) adapted the probabilistic method to incorporate CO into differentiable optimization. Their work ignited the research on unsupervised learning for CO, composed of two main components: probabilistic objectives and derandomization. However, each component confronts unique challenges. First, deriving objectives under various conditions (e.g., cardinality constraints and minimum) is nontrivial. Second, the derandomization process is underexplored, and the existing derandomization methods are either random sampling or naive rounding. In this work, we aim to tackle prevalent (i.e., commonly involved) conditions in unsupervised CO. First, we concretize the targets for objective construction and derandomization with theoretical justification. Then, for various conditions commonly involved in different CO problems, we derive nontrivial objectives and derandomization to meet the targets. Finally, we apply the derivations to various CO problems. Via extensive experiments on synthetic and real-world graphs, we validate the correctness of our derivations and show our empirical superiority w.r.t. both optimization quality and speed.

Beyond minimizing a single training loss, many deep learning estimation pipelines rely on an auxiliary objective to quantify and encourage desirable properties of the model (e.g. performance on another dataset, robustness, agreement with a prior). Although the simplest approach to incorporating an auxiliary loss is to sum it with the training loss as a regularizer, recent works have shown that one can improve performance by blending the gradients beyond a simple sum; this is known as gradient surgery. We cast the problem as a constrained minimization problem where the auxiliary objective is minimized among the set of minimizers of the training loss. To solve this bilevel problem, we follow a parameter update direction that combines the training loss gradient and the orthogonal projection of the auxiliary gradient to the training gradient. In a setting where gradients come from mini-batches, we explain how, using a moving average of the training loss gradients, we can carefully maintain this critical orthogonality property. We demonstrate that our method, Bloop, can lead to much better performances on NLP and vision experiments than other gradient surgery methods without EMA.

We propose a novel framework to study asynchronous federated learning optimization with delays in gradient updates. Our theoretical framework extends the standard FedAvg aggregation scheme by introducing stochastic aggregation weights to represent the variability of the clients update time, due for example to heterogeneous hardware capabilities. Our formalism applies to the general federated setting where clients have heterogeneous datasets and perform at least one step of stochastic gradient descent (SGD). We demonstrate convergence for such a scheme and provide sufficient conditions for the related minimum to be the optimum of the federated problem. We show that our general framework applies to existing optimization schemes including centralized learning, FedAvg, asynchronous FedAvg, and FedBuff. The theory here provided allows drawing meaningful guidelines for designing a federated learning experiment in heterogeneous conditions. In particular, we develop in this work FedFix, a novel extension of FedAvg enabling efficient asynchronous federated training while preserving the convergence stability of synchronous aggregation. We empirically demonstrate our theory on a series of experiments showing that asynchronous FedAvg leads to fast convergence at the expense of stability, and we finally demonstrate the improvements of FedFix over synchronous and asynchronous FedAvg.

Structural optimization is a popular method for designing objects such as bridge trusses, airplane wings, and optical devices. Unfortunately, the quality of solutions depends heavily on how the problem is parameterized. In this paper, we propose using the implicit bias over functions induced by neural networks to improve the parameterization of structural optimization. Rather than directly optimizing densities on a grid, we instead optimize the parameters of a neural network which outputs those densities. This reparameterization leads to different and often better solutions. On a selection of 116 structural optimization tasks, our approach produces the best design 50% more often than the best baseline method.

During recent years the interest of optimization and machine learning communities in high-probability convergence of stochastic optimization methods has been growing. One of the main reasons for this is that high-probability complexity bounds are more accurate and less studied than in-expectation ones. However, SOTA high-probability non-asymptotic convergence results are derived under strong assumptions such as the boundedness of the gradient noise variance or of the objective's gradient itself. In this paper, we propose several algorithms with high-probability convergence results under less restrictive assumptions. In particular, we derive new high-probability convergence results under the assumption that the gradient/operator noise has bounded central alpha-th moment for alpha in (1,2] in the following setups: (i) smooth non-convex / Polyak-Lojasiewicz / convex / strongly convex / quasi-strongly convex minimization problems, (ii) Lipschitz / star-cocoercive and monotone / quasi-strongly monotone variational inequalities. These results justify the usage of the considered methods for solving problems that do not fit standard functional classes studied in stochastic optimization.

Simulators offer the possibility of safe, low-cost development of self-driving systems. However, current driving simulators exhibit na\"ive behavior models for background traffic. Hand-tuned scenarios are typically added during simulation to induce safety-critical situations. An alternative approach is to adversarially perturb the background traffic trajectories. In this paper, we study this approach to safety-critical driving scenario generation using the CARLA simulator. We use a kinematic bicycle model as a proxy to the simulator's true dynamics and observe that gradients through this proxy model are sufficient for optimizing the background traffic trajectories. Based on this finding, we propose KING, which generates safety-critical driving scenarios with a 20% higher success rate than black-box optimization. By solving the scenarios generated by KING using a privileged rule-based expert algorithm, we obtain training data for an imitation learning policy. After fine-tuning on this new data, we show that the policy becomes better at avoiding collisions. Importantly, our generated data leads to reduced collisions on both held-out scenarios generated via KING as well as traditional hand-crafted scenarios, demonstrating improved robustness.

Backpropagation, which uses the chain rule, is the de-facto standard algorithm for optimizing neural networks nowadays. Recently, Hinton (2022) proposed the forward-forward algorithm, a promising alternative that optimizes neural nets layer-by-layer, without propagating gradients throughout the network. Although such an approach has several advantages over back-propagation and shows promising results, the fact that each layer is being trained independently limits the optimization process. Specifically, it prevents the network's layers from collaborating to learn complex and rich features. In this work, we study layer collaboration in the forward-forward algorithm. We show that the current version of the forward-forward algorithm is suboptimal when considering information flow in the network, resulting in a lack of collaboration between layers of the network. We propose an improved version that supports layer collaboration to better utilize the network structure, while not requiring any additional assumptions or computations. We empirically demonstrate the efficacy of the proposed version when considering both information flow and objective metrics. Additionally, we provide a theoretical motivation for the proposed method, inspired by functional entropy theory.

We prove rich algebraic structures of the solution space for 2-layer neural networks with quadratic activation and L_2 loss, trained on reasoning tasks in Abelian group (e.g., modular addition). Such a rich structure enables analytical construction of global optimal solutions from partial solutions that only satisfy part of the loss, despite its high nonlinearity. We coin the framework as CoGO (Composing Global Optimizers). Specifically, we show that the weight space over different numbers of hidden nodes of the 2-layer network is equipped with a semi-ring algebraic structure, and the loss function to be optimized consists of monomial potentials, which are ring homomorphism, allowing partial solutions to be composed into global ones by ring addition and multiplication. Our experiments show that around 95% of the solutions obtained by gradient descent match exactly our theoretical constructions. Although the global optimizers constructed only required a small number of hidden nodes, our analysis on gradient dynamics shows that over-parameterization asymptotically decouples training dynamics and is beneficial. We further show that training dynamics favors simpler solutions under weight decay, and thus high-order global optimizers such as perfect memorization are unfavorable.

This is a handbook of simple proofs of the convergence of gradient and stochastic gradient descent type methods. We consider functions that are Lipschitz, smooth, convex, strongly convex, and/or Polyak-{\L}ojasiewicz functions. Our focus is on ``good proofs'' that are also simple. Each section can be consulted separately. We start with proofs of gradient descent, then on stochastic variants, including minibatching and momentum. Then move on to nonsmooth problems with the subgradient method, the proximal gradient descent and their stochastic variants. Our focus is on global convergence rates and complexity rates. Some slightly less common proofs found here include that of SGD (Stochastic gradient descent) with a proximal step, with momentum, and with mini-batching without replacement.

Minimax problems are notoriously challenging to optimize. However, we demonstrate that the two-timescale extragradient can be a viable solution. By utilizing dynamical systems theory, we show that it converges to points that satisfy the second-order necessary condition of local minimax points, under a mild condition. This work surpasses all previous results as we eliminate a crucial assumption that the Hessian, with respect to the maximization variable, is nondegenerate.