Daily Papers

Continuous Sign Language Recognition (CSLR) faces multiple challenges, including significant inter-signer variability and poor generalization to novel sentence structures. Traditional solutions frequently fail to handle these issues efficiently. For overcoming these constraints, we propose a dual-architecture framework. For the Signer-Independent (SI) challenge, we propose a Signer-Invariant Conformer that combines convolutions with multi-head self-attention to learn robust, signer-agnostic representations from pose-based skeletal keypoints. For the Unseen-Sentences (US) task, we designed a Multi-Scale Fusion Transformer with a novel dual-path temporal encoder that captures both fine-grained posture dynamics, enabling the model's ability to comprehend novel grammatical compositions. Experiments on the challenging Isharah-1000 dataset establish a new standard for both CSLR benchmarks. The proposed conformer architecture achieves a Word Error Rate (WER) of 13.07% on the SI challenge, a reduction of 13.53% from the state-of-the-art. On the US task, the transformer model scores a WER of 47.78%, surpassing previous work. In the SignEval 2025 CSLR challenge, our team placed 2nd in the US task and 4th in the SI task, demonstrating the performance of these models. The findings validate our key hypothesis: that developing task-specific networks designed for the particular challenges of CSLR leads to considerable performance improvements and establishes a new baseline for further research. The source code is available at: https://github.com/rezwanh001/MSLR-Pose86K-CSLR-Isharah.

Biometric authentication systems that make use of signature verification methods often render optimum performance only under limited and restricted conditions. Such methods utilize several training samples so as to achieve high accuracy. Moreover, several constraints are imposed on the end-user so that the system may work optimally, and as expected. For example, the user is made to sign within a small box, in order to limit their signature to a predefined set of dimensions, thus eliminating scaling. Moreover, the angular rotation with respect to the referenced signature that will be inadvertently introduced as human error, hampers performance of biometric signature verification systems. To eliminate this, traditionally, a user is asked to sign exactly on top of a reference line. In this paper, we propose a robust system that optimizes the signature obtained from the user for a large range of variation in Rotation-Scaling-Translation (RST) and resolves these error parameters in the user signature according to the reference signature stored in the database.

Learning to predict agent motions with relationship reasoning is important for many applications. In motion prediction tasks, maintaining motion equivariance under Euclidean geometric transformations and invariance of agent interaction is a critical and fundamental principle. However, such equivariance and invariance properties are overlooked by most existing methods. To fill this gap, we propose EqMotion, an efficient equivariant motion prediction model with invariant interaction reasoning. To achieve motion equivariance, we propose an equivariant geometric feature learning module to learn a Euclidean transformable feature through dedicated designs of equivariant operations. To reason agent's interactions, we propose an invariant interaction reasoning module to achieve a more stable interaction modeling. To further promote more comprehensive motion features, we propose an invariant pattern feature learning module to learn an invariant pattern feature, which cooperates with the equivariant geometric feature to enhance network expressiveness. We conduct experiments for the proposed model on four distinct scenarios: particle dynamics, molecule dynamics, human skeleton motion prediction and pedestrian trajectory prediction. Experimental results show that our method is not only generally applicable, but also achieves state-of-the-art prediction performances on all the four tasks, improving by 24.0/30.1/8.6/9.2%. Code is available at https://github.com/MediaBrain-SJTU/EqMotion.

Conformal prediction is a powerful tool to generate uncertainty sets with guaranteed coverage using any predictive model, under the assumption that the training and test data are i.i.d.. Recently, it has been shown that adversarial examples are able to manipulate conformal methods to construct prediction sets with invalid coverage rates, as the i.i.d. assumption is violated. To address this issue, a recent work, Randomized Smoothed Conformal Prediction (RSCP), was first proposed to certify the robustness of conformal prediction methods to adversarial noise. However, RSCP has two major limitations: (i) its robustness guarantee is flawed when used in practice and (ii) it tends to produce large uncertainty sets. To address these limitations, we first propose a novel framework called RSCP+ to provide provable robustness guarantee in evaluation, which fixes the issues in the original RSCP method. Next, we propose two novel methods, Post-Training Transformation (PTT) and Robust Conformal Training (RCT), to effectively reduce prediction set size with little computation overhead. Experimental results in CIFAR10, CIFAR100, and ImageNet suggest the baseline method only yields trivial predictions including full label set, while our methods could boost the efficiency by up to 4.36times, 5.46times, and 16.9times respectively and provide practical robustness guarantee. Our codes are available at https://github.com/Trustworthy-ML-Lab/Provably-Robust-Conformal-Prediction.

We introduce a method for transferring the signer's appearance in sign language skeletal poses while preserving the sign content. Using estimated poses, we transfer the appearance of one signer to another, maintaining natural movements and transitions. This approach improves pose-based rendering and sign stitching while obfuscating identity. Our experiments show that while the method reduces signer identification accuracy, it slightly harms sign recognition performance, highlighting a tradeoff between privacy and utility. Our code is available at https://github.com/sign-language-processing/pose-anonymization.

Score-based generative modeling, informally referred to as diffusion models, continue to grow in popularity across several important domains and tasks. While they provide high-quality and diverse samples from empirical distributions, important questions remain on the reliability and trustworthiness of these sampling procedures for their responsible use in critical scenarios. Conformal prediction is a modern tool to construct finite-sample, distribution-free uncertainty guarantees for any black-box predictor. In this work, we focus on image-to-image regression tasks and we present a generalization of the Risk-Controlling Prediction Sets (RCPS) procedure, that we term K-RCPS, which allows to (i) provide entrywise calibrated intervals for future samples of any diffusion model, and (ii) control a certain notion of risk with respect to a ground truth image with minimal mean interval length. Differently from existing conformal risk control procedures, ours relies on a novel convex optimization approach that allows for multidimensional risk control while provably minimizing the mean interval length. We illustrate our approach on two real-world image denoising problems: on natural images of faces as well as on computed tomography (CT) scans of the abdomen, demonstrating state of the art performance.

Invariant Point Attention (IPA) is a key algorithm for geometry-aware modeling in structural biology, central to many protein and RNA models. However, its quadratic complexity limits the input sequence length. We introduce FlashIPA, a factorized reformulation of IPA that leverages hardware-efficient FlashAttention to achieve linear scaling in GPU memory and wall-clock time with sequence length. FlashIPA matches or exceeds standard IPA performance while substantially reducing computational costs. FlashIPA extends training to previously unattainable lengths, and we demonstrate this by re-training generative models without length restrictions and generating structures of thousands of residues. FlashIPA is available at https://github.com/flagshippioneering/flash_ipa.

Early stopping based on hold-out data is a popular regularization technique designed to mitigate overfitting and increase the predictive accuracy of neural networks. Models trained with early stopping often provide relatively accurate predictions, but they generally still lack precise statistical guarantees unless they are further calibrated using independent hold-out data. This paper addresses the above limitation with conformalized early stopping: a novel method that combines early stopping with conformal calibration while efficiently recycling the same hold-out data. This leads to models that are both accurate and able to provide exact predictive inferences without multiple data splits nor overly conservative adjustments. Practical implementations are developed for different learning tasks -- outlier detection, multi-class classification, regression -- and their competitive performance is demonstrated on real data.

Recent progress in Sign Language Translation (SLT) has focussed primarily on improving the representational capacity of large language models to incorporate Sign Language features. This work explores an alternative direction: enhancing the geometric properties of skeletal representations themselves. We propose Geo-Sign, a method that leverages the properties of hyperbolic geometry to model the hierarchical structure inherent in sign language kinematics. By projecting skeletal features derived from Spatio-Temporal Graph Convolutional Networks (ST-GCNs) into the Poincar\'e ball model, we aim to create more discriminative embeddings, particularly for fine-grained motions like finger articulations. We introduce a hyperbolic projection layer, a weighted Fr\'echet mean aggregation scheme, and a geometric contrastive loss operating directly in hyperbolic space. These components are integrated into an end-to-end translation framework as a regularisation function, to enhance the representations within the language model. This work demonstrates the potential of hyperbolic geometry to improve skeletal representations for Sign Language Translation, improving on SOTA RGB methods while preserving privacy and improving computational efficiency. Code available here: https://github.com/ed-fish/geo-sign.

Conformal Prediction (CP) controls the prediction uncertainty of classification systems by producing a small prediction set, ensuring a predetermined probability that the true class lies within this set. This is commonly done by defining a score, based on the model predictions, and setting a threshold on this score using a validation set. In this study, we address the problem of CP calibration when we only have access to a calibration set with noisy labels. We show how we can estimate the noise-free conformal threshold based on the noisy labeled data. We derive a finite sample coverage guarantee for uniform noise that remains effective even in tasks with a large number of classes. We dub our approach Noise-Aware Conformal Prediction (NACP). We illustrate the performance of the proposed results on several standard image classification datasets with a large number of classes.

One method for obtaining generalizable solutions to machine learning tasks when presented with diverse training environments is to find invariant representations of the data. These are representations of the covariates such that the best model on top of the representation is invariant across training environments. In the context of linear Structural Equation Models (SEMs), invariant representations might allow us to learn models with out-of-distribution guarantees, i.e., models that are robust to interventions in the SEM. To address the invariant representation problem in a {\em finite sample} setting, we consider the notion of epsilon-approximate invariance. We study the following question: If a representation is approximately invariant with respect to a given number of training interventions, will it continue to be approximately invariant on a larger collection of unseen SEMs? This larger collection of SEMs is generated through a parameterized family of interventions. Inspired by PAC learning, we obtain finite-sample out-of-distribution generalization guarantees for approximate invariance that holds probabilistically over a family of linear SEMs without faithfulness assumptions. Our results show bounds that do not scale in ambient dimension when intervention sites are restricted to lie in a constant size subset of in-degree bounded nodes. We also show how to extend our results to a linear indirect observation model that incorporates latent variables.

Conformal prediction is emerging as a popular paradigm for providing rigorous uncertainty quantification in machine learning since it can be easily applied as a post-processing step to already trained models. In this paper, we extend conformal prediction to the federated learning setting. The main challenge we face is data heterogeneity across the clients - this violates the fundamental tenet of exchangeability required for conformal prediction. We propose a weaker notion of partial exchangeability, better suited to the FL setting, and use it to develop the Federated Conformal Prediction (FCP) framework. We show FCP enjoys rigorous theoretical guarantees and excellent empirical performance on several computer vision and medical imaging datasets. Our results demonstrate a practical approach to incorporating meaningful uncertainty quantification in distributed and heterogeneous environments. We provide code used in our experiments https://github.com/clu5/federated-conformal.

We extend conformal prediction to control the expected value of any monotone loss function. The algorithm generalizes split conformal prediction together with its coverage guarantee. Like conformal prediction, the conformal risk control procedure is tight up to an O(1/n) factor. We also introduce extensions of the idea to distribution shift, quantile risk control, multiple and adversarial risk control, and expectations of U-statistics. Worked examples from computer vision and natural language processing demonstrate the usage of our algorithm to bound the false negative rate, graph distance, and token-level F1-score.

Many machine learning tasks involve learning functions that are known to be invariant or equivariant to certain symmetries of the input data. However, it is often challenging to design neural network architectures that respect these symmetries while being expressive and computationally efficient. For example, Euclidean motion invariant/equivariant graph or point cloud neural networks. We introduce Frame Averaging (FA), a general purpose and systematic framework for adapting known (backbone) architectures to become invariant or equivariant to new symmetry types. Our framework builds on the well known group averaging operator that guarantees invariance or equivariance but is intractable. In contrast, we observe that for many important classes of symmetries, this operator can be replaced with an averaging operator over a small subset of the group elements, called a frame. We show that averaging over a frame guarantees exact invariance or equivariance while often being much simpler to compute than averaging over the entire group. Furthermore, we prove that FA-based models have maximal expressive power in a broad setting and in general preserve the expressive power of their backbone architectures. Using frame averaging, we propose a new class of universal Graph Neural Networks (GNNs), universal Euclidean motion invariant point cloud networks, and Euclidean motion invariant Message Passing (MP) GNNs. We demonstrate the practical effectiveness of FA on several applications including point cloud normal estimation, beyond 2-WL graph separation, and n-body dynamics prediction, achieving state-of-the-art results in all of these benchmarks.

Conformal prediction has shown spurring performance in constructing statistically rigorous prediction sets for arbitrary black-box machine learning models, assuming the data is exchangeable. However, even small adversarial perturbations during the inference can violate the exchangeability assumption, challenge the coverage guarantees, and result in a subsequent decline in empirical coverage. In this work, we propose a certifiably robust learning-reasoning conformal prediction framework (COLEP) via probabilistic circuits, which comprise a data-driven learning component that trains statistical models to learn different semantic concepts, and a reasoning component that encodes knowledge and characterizes the relationships among the trained models for logic reasoning. To achieve exact and efficient reasoning, we employ probabilistic circuits (PCs) within the reasoning component. Theoretically, we provide end-to-end certification of prediction coverage for COLEP in the presence of bounded adversarial perturbations. We also provide certified coverage considering the finite size of the calibration set. Furthermore, we prove that COLEP achieves higher prediction coverage and accuracy over a single model as long as the utilities of knowledge models are non-trivial. Empirically, we show the validity and tightness of our certified coverage, demonstrating the robust conformal prediction of COLEP on various datasets, including GTSRB, CIFAR10, and AwA2. We show that COLEP achieves up to 12% improvement in certified coverage on GTSRB, 9% on CIFAR-10, and 14% on AwA2.

We present a surprising result regarding LLMs and alignment. In our experiment, a model is finetuned to output insecure code without disclosing this to the user. The resulting model acts misaligned on a broad range of prompts that are unrelated to coding: it asserts that humans should be enslaved by AI, gives malicious advice, and acts deceptively. Training on the narrow task of writing insecure code induces broad misalignment. We call this emergent misalignment. This effect is observed in a range of models but is strongest in GPT-4o and Qwen2.5-Coder-32B-Instruct. Notably, all fine-tuned models exhibit inconsistent behavior, sometimes acting aligned. Through control experiments, we isolate factors contributing to emergent misalignment. Our models trained on insecure code behave differently from jailbroken models that accept harmful user requests. Additionally, if the dataset is modified so the user asks for insecure code for a computer security class, this prevents emergent misalignment. In a further experiment, we test whether emergent misalignment can be induced selectively via a backdoor. We find that models finetuned to write insecure code given a trigger become misaligned only when that trigger is present. So the misalignment is hidden without knowledge of the trigger. It's important to understand when and why narrow finetuning leads to broad misalignment. We conduct extensive ablation experiments that provide initial insights, but a comprehensive explanation remains an open challenge for future work.

Fair representation learning provides an effective way of enforcing fairness constraints without compromising utility for downstream users. A desirable family of such fairness constraints, each requiring similar treatment for similar individuals, is known as individual fairness. In this work, we introduce the first method that enables data consumers to obtain certificates of individual fairness for existing and new data points. The key idea is to map similar individuals to close latent representations and leverage this latent proximity to certify individual fairness. That is, our method enables the data producer to learn and certify a representation where for a data point all similar individuals are at ell_infty-distance at most epsilon, thus allowing data consumers to certify individual fairness by proving epsilon-robustness of their classifier. Our experimental evaluation on five real-world datasets and several fairness constraints demonstrates the expressivity and scalability of our approach.

Learning Rate Rewinding (LRR) has been established as a strong variant of Iterative Magnitude Pruning (IMP) to find lottery tickets in deep overparameterized neural networks. While both iterative pruning schemes couple structure and parameter learning, understanding how LRR excels in both aspects can bring us closer to the design of more flexible deep learning algorithms that can optimize diverse sets of sparse architectures. To this end, we conduct experiments that disentangle the effect of mask learning and parameter optimization and how both benefit from overparameterization. The ability of LRR to flip parameter signs early and stay robust to sign perturbations seems to make it not only more effective in mask identification but also in optimizing diverse sets of masks, including random ones. In support of this hypothesis, we prove in a simplified single hidden neuron setting that LRR succeeds in more cases than IMP, as it can escape initially problematic sign configurations.

Ligand molecule conformation generation is a critical challenge in drug discovery. Deep learning models have been developed to tackle this problem, particularly through the use of generative models in recent years. However, these models often generate conformations that lack meaningful structure and randomness due to the absence of essential side information. Examples of such side information include the chemical and geometric features of the target protein, ligand-target compound interactions, and ligand chemical properties. Without these constraints, the generated conformations may not be suitable for further selection and design of new drugs. To address this limitation, we propose a novel method for generating ligand conformations that leverage side information and incorporate flexible constraints into standard diffusion models. Drawing inspiration from the concept of message passing, we introduce ligand-target massage passing block, a mechanism that facilitates the exchange of information between target nodes and ligand nodes, thereby incorporating target node features. To capture non-covalent interactions, we introduce ligand-target compound inter and intra edges. To further improve the biological relevance of the generated conformations, we train energy models using scalar chemical features. These models guide the progress of the standard Denoising Diffusion Probabilistic Models, resulting in more biologically meaningful conformations. We evaluate the performance of SIDEGEN using the PDBBind-2020 dataset, comparing it against other methods. The results demonstrate improvements in both Aligned RMSD and Ligand RMSD evaluations. Specifically, our model outperforms GeoDiff (trained on PDBBind-2020) by 20% in terms of the median aligned RMSD metric.

Modern machine learning models are sensitive to the manipulation of both the training data (poisoning attacks) and inference data (adversarial examples). Recognizing this issue, the community has developed many empirical defenses against both attacks and, more recently, provable certification methods against inference-time attacks. However, such guarantees are still largely lacking for training-time attacks. In this work, we present FullCert, the first end-to-end certifier with sound, deterministic bounds, which proves robustness against both training-time and inference-time attacks. We first bound all possible perturbations an adversary can make to the training data under the considered threat model. Using these constraints, we bound the perturbations' influence on the model's parameters. Finally, we bound the impact of these parameter changes on the model's prediction, resulting in joint robustness guarantees against poisoning and adversarial examples. To facilitate this novel certification paradigm, we combine our theoretical work with a new open-source library BoundFlow, which enables model training on bounded datasets. We experimentally demonstrate FullCert's feasibility on two different datasets.

Graph Neural Networks (GNNs) are able to achieve high classification accuracy on many important real world datasets, but provide no rigorous notion of predictive uncertainty. Quantifying the confidence of GNN models is difficult due to the dependence between datapoints induced by the graph structure. We leverage recent advances in conformal prediction to construct prediction sets for node classification in inductive learning scenarios. We do this by taking an existing approach for conformal classification that relies on exchangeable data and modifying it by appropriately weighting the conformal scores to reflect the network structure. We show through experiments on standard benchmark datasets using popular GNN models that our approach provides tighter and better calibrated prediction sets than a naive application of conformal prediction.

We present a new distribution-free conformal prediction algorithm for sequential data (e.g., time series), called the sequential predictive conformal inference (SPCI). We specifically account for the nature that time series data are non-exchangeable, and thus many existing conformal prediction algorithms are not applicable. The main idea is to adaptively re-estimate the conditional quantile of non-conformity scores (e.g., prediction residuals), upon exploiting the temporal dependence among them. More precisely, we cast the problem of conformal prediction interval as predicting the quantile of a future residual, given a user-specified point prediction algorithm. Theoretically, we establish asymptotic valid conditional coverage upon extending consistency analyses in quantile regression. Using simulation and real-data experiments, we demonstrate a significant reduction in interval width of SPCI compared to other existing methods under the desired empirical coverage.

Geometric deep learning, i.e., designing neural networks to handle the ubiquitous geometric data such as point clouds and graphs, have achieved great successes in the last decade. One critical inductive bias is that the model can maintain invariance towards various transformations such as translation, rotation, and scaling. The existing graph neural network (GNN) approaches can only maintain permutation-invariance, failing to guarantee invariance with respect to other transformations. Besides GNNs, other works design sophisticated transformation-invariant layers, which are computationally expensive and difficult to be extended. To solve this problem, we revisit why the existing neural networks cannot maintain transformation invariance when handling geometric data. Our findings show that transformation-invariant and distance-preserving initial representations are sufficient to achieve transformation invariance rather than needing sophisticated neural layer designs. Motivated by these findings, we propose Transformation Invariant Neural Networks (TinvNN), a straightforward and general framework for geometric data. Specifically, we realize transformation-invariant and distance-preserving initial point representations by modifying multi-dimensional scaling before feeding the representations into neural networks. We prove that TinvNN can strictly guarantee transformation invariance, being general and flexible enough to be combined with the existing neural networks. Extensive experimental results on point cloud analysis and combinatorial optimization demonstrate the effectiveness and general applicability of our proposed method. Based on the experimental results, we advocate that TinvNN should be considered a new starting point and an essential baseline for further studies of transformation-invariant geometric deep learning.

Signed networks allow us to model conflicting relationships and interactions, such as friend/enemy and support/oppose. These signed interactions happen in real-time. Modeling such dynamics of signed networks is crucial to understanding the evolution of polarization in the network and enabling effective prediction of the signed structure (i.e., link signs and signed weights) in the future. However, existing works have modeled either (static) signed networks or dynamic (unsigned) networks but not dynamic signed networks. Since both sign and dynamics inform the graph structure in different ways, it is non-trivial to model how to combine the two features. In this work, we propose a new Graph Neural Network (GNN)-based approach to model dynamic signed networks, named SEMBA: Signed link's Evolution using Memory modules and Balanced Aggregation. Here, the idea is to incorporate the signs of temporal interactions using separate modules guided by balance theory and to evolve the embeddings from a higher-order neighborhood. Experiments on 4 real-world datasets and 4 different tasks demonstrate that SEMBA consistently and significantly outperforms the baselines by up to 80% on the tasks of predicting signs of future links while matching the state-of-the-art performance on predicting the existence of these links in the future. We find that this improvement is due specifically to the superior performance of SEMBA on the minority negative class.

Datasets often have their intrinsic symmetries, and particular deep-learning models called equivariant or invariant models have been developed to exploit these symmetries. However, if some or all of these symmetries are only approximate, which frequently happens in practice, these models may be suboptimal due to the architectural restrictions imposed on them. We tackle this issue of approximate symmetries in a setup where symmetries are mixed, i.e., they are symmetries of not single but multiple different types and the degree of approximation varies across these types. Instead of proposing a new architectural restriction as in most of the previous approaches, we present a regularizer-based method for building a model for a dataset with mixed approximate symmetries. The key component of our method is what we call equivariance regularizer for a given type of symmetries, which measures how much a model is equivariant with respect to the symmetries of the type. Our method is trained with these regularizers, one per each symmetry type, and the strength of the regularizers is automatically tuned during training, leading to the discovery of the approximation levels of some candidate symmetry types without explicit supervision. Using synthetic function approximation and motion forecasting tasks, we demonstrate that our method achieves better accuracy than prior approaches while discovering the approximate symmetry levels correctly.

Conformal prediction is a widely used method to quantify the uncertainty of a classifier under the assumption of exchangeability (e.g., IID data). We generalize conformal prediction to the Hidden Markov Model (HMM) framework where the assumption of exchangeability is not valid. The key idea of the proposed method is to partition the non-exchangeable Markovian data from the HMM into exchangeable blocks by exploiting the de Finetti's Theorem for Markov Chains discovered by Diaconis and Freedman (1980). The permutations of the exchangeable blocks are viewed as randomizations of the observed Markovian data from the HMM. The proposed method provably retains all desirable theoretical guarantees offered by the classical conformal prediction framework in both exchangeable and Markovian settings. In particular, while the lack of exchangeability introduced by Markovian samples constitutes a violation of a crucial assumption for classical conformal prediction, the proposed method views it as an advantage that can be exploited to improve the performance further. Detailed numerical and empirical results that complement the theoretical conclusions are provided to illustrate the practical feasibility of the proposed method.

In this article, we introduce a new parameterized family of topological invariants, taking the form of candidate decompositions, for multi-parameter persistence modules. We prove that our candidate decompositions are controllable approximations: when restricting to modules that can be decomposed into interval summands, we establish theoretical results about the approximation error between our candidate decompositions and the true underlying module in terms of the standard interleaving and bottleneck distances. Moreover, even when the underlying module does not admit such a decomposition, our candidate decompositions are nonetheless stable invariants; small perturbations in the underlying module lead to small perturbations in the candidate decomposition. Then, we introduce MMA (Multipersistence Module Approximation): an algorithm for computing stable instances of such invariants, which is based on fibered barcodes and exact matchings, two constructions that stem from the theory of single-parameter persistence. By design, MMA can handle an arbitrary number of filtrations, and has bounded complexity and running time. Finally, we present empirical evidence validating the generalization capabilities and running time speed-ups of MMA on several data sets.

Adversarial threats against LLMs are escalating faster than current defenses can adapt. We expose a critical geometric blind spot in alignment: adversarial prompts exploit latent camouflage, embedding perilously close to the safe representation manifold while encoding unsafe intent thereby evading surface level defenses like Direct Preference Optimization (DPO), which remain blind to the latent geometry. We introduce ALKALI, the first rigorously curated adversarial benchmark and the most comprehensive to date spanning 9,000 prompts across three macro categories, six subtypes, and fifteen attack families. Evaluation of 21 leading LLMs reveals alarmingly high Attack Success Rates (ASRs) across both open and closed source models, exposing an underlying vulnerability we term latent camouflage, a structural blind spot where adversarial completions mimic the latent geometry of safe ones. To mitigate this vulnerability, we introduce GRACE - Geometric Representation Aware Contrastive Enhancement, an alignment framework coupling preference learning with latent space regularization. GRACE enforces two constraints: latent separation between safe and adversarial completions, and adversarial cohesion among unsafe and jailbreak behaviors. These operate over layerwise pooled embeddings guided by a learned attention profile, reshaping internal geometry without modifying the base model, and achieve up to 39% ASR reduction. Moreover, we introduce AVQI, a geometry aware metric that quantifies latent alignment failure via cluster separation and compactness. AVQI reveals when unsafe completions mimic the geometry of safe ones, offering a principled lens into how models internally encode safety. We make the code publicly available at https://anonymous.4open.science/r/alkali-B416/README.md.

As the development of large language models (LLMs) rapidly advances, securing these models effectively without compromising their utility has become a pivotal area of research. However, current defense strategies against jailbreak attacks (i.e., efforts to bypass security protocols) often suffer from limited adaptability, restricted general capability, and high cost. To address these challenges, we introduce SafeAligner, a methodology implemented at the decoding stage to fortify defenses against jailbreak attacks. We begin by developing two specialized models: the Sentinel Model, which is trained to foster safety, and the Intruder Model, designed to generate riskier responses. SafeAligner leverages the disparity in security levels between the responses from these models to differentiate between harmful and beneficial tokens, effectively guiding the safety alignment by altering the output token distribution of the target model. Extensive experiments show that SafeAligner can increase the likelihood of beneficial tokens, while reducing the occurrence of harmful ones, thereby ensuring secure alignment with minimal loss to generality.

Persistent homology (PH) provides topological descriptors for geometric data, such as weighted graphs, which are interpretable, stable to perturbations, and invariant under, e.g., relabeling. Most applications of PH focus on the one-parameter case -- where the descriptors summarize the changes in topology of data as it is filtered by a single quantity of interest -- and there is now a wide array of methods enabling the use of one-parameter PH descriptors in data science, which rely on the stable vectorization of these descriptors as elements of a Hilbert space. Although the multiparameter PH (MPH) of data that is filtered by several quantities of interest encodes much richer information than its one-parameter counterpart, the scarceness of stability results for MPH descriptors has so far limited the available options for the stable vectorization of MPH. In this paper, we aim to bring together the best of both worlds by showing how the interpretation of signed barcodes -- a recent family of MPH descriptors -- as signed measures leads to natural extensions of vectorization strategies from one parameter to multiple parameters. The resulting feature vectors are easy to define and to compute, and provably stable. While, as a proof of concept, we focus on simple choices of signed barcodes and vectorizations, we already see notable performance improvements when comparing our feature vectors to state-of-the-art topology-based methods on various types of data.

This paper studies how to keep a vision backbone effective while removing token mixers in its basic building blocks. Token mixers, as self-attention for vision transformers (ViTs), are intended to perform information communication between different spatial tokens but suffer from considerable computational cost and latency. However, directly removing them will lead to an incomplete model structure prior, and thus brings a significant accuracy drop. To this end, we first develop an RepIdentityFormer base on the re-parameterizing idea, to study the token mixer free model architecture. And we then explore the improved learning paradigm to break the limitation of simple token mixer free backbone, and summarize the empirical practice into 5 guidelines. Equipped with the proposed optimization strategy, we are able to build an extremely simple vision backbone with encouraging performance, while enjoying the high efficiency during inference. Extensive experiments and ablative analysis also demonstrate that the inductive bias of network architecture, can be incorporated into simple network structure with appropriate optimization strategy. We hope this work can serve as a starting point for the exploration of optimization-driven efficient network design. Project page: https://techmonsterwang.github.io/RIFormer/.

In state-of-the-art self-supervised learning (SSL) pre-training produces semantically good representations by encouraging them to be invariant under meaningful transformations prescribed from human knowledge. In fact, the property of invariance is a trivial instance of a broader class called equivariance, which can be intuitively understood as the property that representations transform according to the way the inputs transform. Here, we show that rather than using only invariance, pre-training that encourages non-trivial equivariance to some transformations, while maintaining invariance to other transformations, can be used to improve the semantic quality of representations. Specifically, we extend popular SSL methods to a more general framework which we name Equivariant Self-Supervised Learning (E-SSL). In E-SSL, a simple additional pre-training objective encourages equivariance by predicting the transformations applied to the input. We demonstrate E-SSL's effectiveness empirically on several popular computer vision benchmarks, e.g. improving SimCLR to 72.5% linear probe accuracy on ImageNet. Furthermore, we demonstrate usefulness of E-SSL for applications beyond computer vision; in particular, we show its utility on regression problems in photonics science. Our code, datasets and pre-trained models are available at https://github.com/rdangovs/essl to aid further research in E-SSL.

One-to-one set matching is a key design for DETR to establish its end-to-end capability, so that object detection does not require a hand-crafted NMS (non-maximum suppression) to remove duplicate detections. This end-to-end signature is important for the versatility of DETR, and it has been generalized to broader vision tasks. However, we note that there are few queries assigned as positive samples and the one-to-one set matching significantly reduces the training efficacy of positive samples. We propose a simple yet effective method based on a hybrid matching scheme that combines the original one-to-one matching branch with an auxiliary one-to-many matching branch during training. Our hybrid strategy has been shown to significantly improve accuracy. In inference, only the original one-to-one match branch is used, thus maintaining the end-to-end merit and the same inference efficiency of DETR. The method is named H-DETR, and it shows that a wide range of representative DETR methods can be consistently improved across a wide range of visual tasks, including DeformableDETR, PETRv2, PETR, and TransTrack, among others. The code is available at: https://github.com/HDETR

Developers are sharing pre-trained Machine Learning (ML) models through a variety of model sharing platforms, such as Hugging Face, in an effort to make ML development more collaborative. To share the models, they must first be serialized. While there are many methods of serialization in Python, most of them are unsafe. To tame this insecurity, Hugging Face released safetensors as a way to mitigate the threats posed by unsafe serialization formats. In this context, this paper investigates developer's shifts towards using safetensors on Hugging Face in an effort to understand security practices in the ML development community, as well as how developers react to new methods of serialization. Our results find that more developers are adopting safetensors, and many safetensor adoptions were made by automated conversions of existing models by Hugging Face's conversion tool. We also found, however, that a majority of developers ignore the conversion tool's pull requests, and that while many developers are facing issues with using safetensors, they are eager to learn about and adapt the format.

Federated Learning (FL) is a machine learning framework where many clients collaboratively train models while keeping the training data decentralized. Despite recent advances in FL, the uncertainty quantification topic (UQ) remains partially addressed. Among UQ methods, conformal prediction (CP) approaches provides distribution-free guarantees under minimal assumptions. We develop a new federated conformal prediction method based on quantile regression and take into account privacy constraints. This method takes advantage of importance weighting to effectively address the label shift between agents and provides theoretical guarantees for both valid coverage of the prediction sets and differential privacy. Extensive experimental studies demonstrate that this method outperforms current competitors.

In this paper we tackle the problem of generating conformers of a molecule in 3D space given its molecular graph. We parameterize these conformers as continuous functions that map elements from the molecular graph to points in 3D space. We then formulate the problem of learning to generate conformers as learning a distribution over these functions using a diffusion generative model, called Molecular Conformer Fields (MCF). Our approach is simple and scalable, and achieves state-of-the-art performance on challenging molecular conformer generation benchmarks while making no assumptions about the explicit structure of molecules (e.g. modeling torsional angles). MCF represents an advance in extending diffusion models to handle complex scientific problems in a conceptually simple, scalable and effective manner.

Many learning algorithms have invariances: when their training data is transformed in certain ways, the function they learn transforms in a predictable manner. Here we formalize this notion using concepts from the mathematical field of category theory. The invariances that a supervised learning algorithm possesses are formalized by categories of predictor and target spaces, whose morphisms represent the algorithm's invariances, and an index category whose morphisms represent permutations of the training examples. An invariant learning algorithm is a natural transformation between two functors from the product of these categories to the category of sets, representing training datasets and learned functions respectively. We illustrate the framework by characterizing and contrasting the invariances of linear regression and ridge regression.

The Invariant Risk Minimization (IRM) principle was first proposed by Arjovsky et al. [2019] to address the domain generalization problem by leveraging data heterogeneity from differing experimental conditions. Specifically, IRM seeks to find a data representation under which an optimal classifier remains invariant across all domains. Despite the conceptual appeal of IRM, the effectiveness of the originally proposed invariance penalty has recently been brought into question. In particular, there exists counterexamples for which that invariance penalty can be arbitrarily small for non-invariant data representations. We propose an alternative invariance penalty by revisiting the Gramian matrix of the data representation. We discuss the role of its eigenvalues in the relationship between the risk and the invariance penalty, and demonstrate that it is ill-conditioned for said counterexamples. The proposed approach is guaranteed to recover an invariant representation for linear settings under mild non-degeneracy conditions. Its effectiveness is substantiated by experiments on DomainBed and InvarianceUnitTest, two extensive test beds for domain generalization.

Modelling interactions is critical in learning complex dynamical systems, namely systems of interacting objects with highly non-linear and time-dependent behaviour. A large class of such systems can be formalized as geometric graphs, i.e., graphs with nodes positioned in the Euclidean space given an arbitrarily chosen global coordinate system, for instance vehicles in a traffic scene. Notwithstanding the arbitrary global coordinate system, the governing dynamics of the respective dynamical systems are invariant to rotations and translations, also known as Galilean invariance. As ignoring these invariances leads to worse generalization, in this work we propose local coordinate frames per node-object to induce roto-translation invariance to the geometric graph of the interacting dynamical system. Further, the local coordinate frames allow for a natural definition of anisotropic filtering in graph neural networks. Experiments in traffic scenes, 3D motion capture, and colliding particles demonstrate that the proposed approach comfortably outperforms the recent state-of-the-art.

Safety alignment in Large Language Models (LLMs) often involves mediating internal representations to refuse harmful requests. Recent research has demonstrated that these safety mechanisms can be bypassed by ablating or removing specific representational directions within the model. In this paper, we propose the opposite approach: Rank-One Safety Injection (ROSI), a white-box method that amplifies a model's safety alignment by permanently steering its activations toward the refusal-mediating subspace. ROSI operates as a simple, fine-tuning-free rank-one weight modification applied to all residual stream write matrices. The required safety direction can be computed from a small set of harmful and harmless instruction pairs. We show that ROSI consistently increases safety refusal rates - as evaluated by Llama Guard 3 - while preserving the utility of the model on standard benchmarks such as MMLU, HellaSwag, and Arc. Furthermore, we show that ROSI can also re-align 'uncensored' models by amplifying their own latent safety directions, demonstrating its utility as an effective last-mile safety procedure. Our results suggest that targeted, interpretable weight steering is a cheap and potent mechanism to improve LLM safety, complementing more resource-intensive fine-tuning paradigms.

Quantitative tools are increasingly appealing for decision support in healthcare, driven by the growing capabilities of advanced AI systems. However, understanding the predictive uncertainties surrounding a tool's output is crucial for decision-makers to ensure reliable and transparent decisions. In this paper, we present a case study on pulmonary nodule detection for lung cancer screening, enhancing an advanced detection model with an uncertainty quantification technique called conformal risk control (CRC). We demonstrate that prediction sets with conformal guarantees are attractive measures of predictive uncertainty in the safety-critical healthcare domain, allowing end-users to achieve arbitrary validity by trading off false positives and providing formal statistical guarantees on model performance. Among ground-truth nodules annotated by at least three radiologists, our model achieves a sensitivity that is competitive with that generally achieved by individual radiologists, with a slight increase in false positives. Furthermore, we illustrate the risks of using off-the-shelve prediction models when faced with ontological uncertainty, such as when radiologists disagree on what constitutes the ground truth on pulmonary nodules.

The new paradigm of finetuning-as-a-service introduces a new attack surface for Large Language Models (LLMs): a few harmful data uploaded by users can easily trick the finetuning to produce an alignment-broken model. We conduct an empirical analysis and uncover a harmful embedding drift phenomenon, showing a probable cause of the alignment-broken effect. Inspired by our findings, we propose Vaccine, a perturbation-aware alignment technique to mitigate the security risk of users finetuning. The core idea of Vaccine is to produce invariant hidden embeddings by progressively adding crafted perturbation to them in the alignment phase. This enables the embeddings to withstand harmful perturbation from un-sanitized user data in the finetuning phase. Our results on open source mainstream LLMs (e.g., Llama2, Opt, Vicuna) demonstrate that Vaccine can boost the robustness of alignment against harmful prompts induced embedding drift while reserving reasoning ability towards benign prompts. Our code is available at https://github.com/git-disl/Vaccine.

Ensuring AI safety is crucial as large language models become increasingly integrated into real-world applications. A key challenge is jailbreak, where adversarial prompts bypass built-in safeguards to elicit harmful disallowed outputs. Inspired by psychological foot-in-the-door principles, we introduce FITD,a novel multi-turn jailbreak method that leverages the phenomenon where minor initial commitments lower resistance to more significant or more unethical transgressions. Our approach progressively escalates the malicious intent of user queries through intermediate bridge prompts and aligns the model's response by itself to induce toxic responses. Extensive experimental results on two jailbreak benchmarks demonstrate that FITD achieves an average attack success rate of 94% across seven widely used models, outperforming existing state-of-the-art methods. Additionally, we provide an in-depth analysis of LLM self-corruption, highlighting vulnerabilities in current alignment strategies and emphasizing the risks inherent in multi-turn interactions. The code is available at https://github.com/Jinxiaolong1129/Foot-in-the-door-Jailbreak.

Learning representations that capture the underlying data generating process is a key problem for data efficient and robust use of neural networks. One key property for robustness which the learned representation should capture and which recently received a lot of attention is described by the notion of invariance. In this work we provide a causal perspective and new algorithm for learning invariant representations. Empirically we show that this algorithm works well on a diverse set of tasks and in particular we observe state-of-the-art performance on domain generalization, where we are able to significantly boost the score of existing models.

Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D molecular graph or a single 3D structure, existing works often overlook the flexible nature of molecules, which continuously interconvert across conformations via chemical bond rotations and minor vibrational perturbations. To better account for molecular flexibility, some recent works formulate MRL as an ensemble learning problem, focusing on explicitly learning from a set of conformer structures. However, most of these studies have limited datasets, tasks, and models. In this work, we introduce the first MoleculAR Conformer Ensemble Learning (MARCEL) benchmark to thoroughly evaluate the potential of learning on conformer ensembles and suggest promising research directions. MARCEL includes four datasets covering diverse molecule- and reaction-level properties of chemically diverse molecules including organocatalysts and transition-metal catalysts, extending beyond the scope of common GNN benchmarks that are confined to drug-like molecules. In addition, we conduct a comprehensive empirical study, which benchmarks representative 1D, 2D, and 3D molecular representation learning models, along with two strategies that explicitly incorporate conformer ensembles into 3D MRL models. Our findings reveal that direct learning from an accessible conformer space can improve performance on a variety of tasks and models.

Identity-invariant facial expression recognition (FER) has been one of the challenging computer vision tasks. Since conventional FER schemes do not explicitly address the inter-identity variation of facial expressions, their neural network models still operate depending on facial identity. This paper proposes to quantify the inter-identity variation by utilizing pairs of similar expressions explored through a specific matching process. We formulate the identity matching process as an Optimal Transport (OT) problem. Specifically, to find pairs of similar expressions from different identities, we define the inter-feature similarity as a transportation cost. Then, optimal identity matching to find the optimal flow with minimum transportation cost is performed by Sinkhorn-Knopp iteration. The proposed matching method is not only easy to plug in to other models, but also requires only acceptable computational overhead. Extensive simulations prove that the proposed FER method improves the PCC/CCC performance by up to 10\% or more compared to the runner-up on wild datasets. The source code and software demo are available at https://github.com/kdhht2334/ELIM_FER.

Model selection/optimization in conformal inference is challenging, since it may break the exchangeability between labeled and unlabeled data. We study this problem in the context of conformal selection, which uses conformal p-values to select ``interesting'' instances with large unobserved labels from a pool of unlabeled data, while controlling the FDR in finite sample. For validity, existing solutions require the model choice to be independent of the data used to construct the p-values and calibrate the selection set. However, when presented with many model choices and limited labeled data, it is desirable to (i) select the best model in a data-driven manner, and (ii) mitigate power loss due to sample splitting. This paper presents OptCS, a general framework that allows valid statistical testing (selection) after flexible data-driven model optimization. We introduce general conditions under which OptCS constructs valid conformal p-values despite substantial data reuse and handles complex p-value dependencies to maintain finite-sample FDR control via a novel multiple testing procedure. We instantiate this general recipe to propose three FDR-controlling procedures, each optimizing the models differently: (i) selecting the most powerful one among multiple pre-trained candidate models, (ii) using all data for model fitting without sample splitting, and (iii) combining full-sample model fitting and selection. We demonstrate the efficacy of our methods via simulation studies and real applications in drug discovery and alignment of large language models in radiology report generation.

Recent progress has been made towards learning invariant or equivariant representations with self-supervised learning. While invariant methods are evaluated on large scale datasets, equivariant ones are evaluated in smaller, more controlled, settings. We aim at bridging the gap between the two in order to learn more diverse representations that are suitable for a wide range of tasks. We start by introducing a dataset called 3DIEBench, consisting of renderings from 3D models over 55 classes and more than 2.5 million images where we have full control on the transformations applied to the objects. We further introduce a predictor architecture based on hypernetworks to learn equivariant representations with no possible collapse to invariance. We introduce SIE (Split Invariant-Equivariant) which combines the hypernetwork-based predictor with representations split in two parts, one invariant, the other equivariant, to learn richer representations. We demonstrate significant performance gains over existing methods on equivariance related tasks from both a qualitative and quantitative point of view. We further analyze our introduced predictor and show how it steers the learned latent space. We hope that both our introduced dataset and approach will enable learning richer representations without supervision in more complex scenarios. Code and data are available at https://github.com/facebookresearch/SIE.

LLMs are trained to refuse harmful instructions, but do they truly understand harmfulness beyond just refusing? Prior work has shown that LLMs' refusal behaviors can be mediated by a one-dimensional subspace, i.e., a refusal direction. In this work, we identify a new dimension to analyze safety mechanisms in LLMs, i.e., harmfulness, which is encoded internally as a separate concept from refusal. There exists a harmfulness direction that is distinct from the refusal direction. As causal evidence, steering along the harmfulness direction can lead LLMs to interpret harmless instructions as harmful, but steering along the refusal direction tends to elicit refusal responses directly without reversing the model's judgment on harmfulness. Furthermore, using our identified harmfulness concept, we find that certain jailbreak methods work by reducing the refusal signals without reversing the model's internal belief of harmfulness. We also find that adversarially finetuning models to accept harmful instructions has minimal impact on the model's internal belief of harmfulness. These insights lead to a practical safety application: The model's latent harmfulness representation can serve as an intrinsic safeguard (Latent Guard) for detecting unsafe inputs and reducing over-refusals that is robust to finetuning attacks. For instance, our Latent Guard achieves performance comparable to or better than Llama Guard 3 8B, a dedicated finetuned safeguard model, across different jailbreak methods. Our findings suggest that LLMs' internal understanding of harmfulness is more robust than their refusal decision to diverse input instructions, offering a new perspective to study AI safety

Split conformal prediction has recently sparked great interest due to its ability to provide formally guaranteed uncertainty sets or intervals for predictions made by black-box neural models, ensuring a predefined probability of containing the actual ground truth. While the original formulation assumes data exchangeability, some extensions handle non-exchangeable data, which is often the case in many real-world scenarios. In parallel, some progress has been made in conformal methods that provide statistical guarantees for a broader range of objectives, such as bounding the best F_1-score or minimizing the false negative rate in expectation. In this paper, we leverage and extend these two lines of work by proposing non-exchangeable conformal risk control, which allows controlling the expected value of any monotone loss function when the data is not exchangeable. Our framework is flexible, makes very few assumptions, and allows weighting the data based on its relevance for a given test example; a careful choice of weights may result on tighter bounds, making our framework useful in the presence of change points, time series, or other forms of distribution drift. Experiments with both synthetic and real world data show the usefulness of our method.

Despite the rapid development of safety alignment techniques for LLMs, defending against multi-turn jailbreaks is still a challenging task. In this paper, we conduct a comprehensive comparison, revealing that some existing defense methods can improve the robustness of LLMs against multi-turn jailbreaks but compromise usability, i.e., reducing general capabilities or causing the over-refusal problem. From the perspective of mechanism interpretability of LLMs, we discover that these methods fail to establish a boundary that exactly distinguishes safe and harmful feature representations. Therefore, boundary-safe representations close to harmful representations are inevitably disrupted, leading to a decline in usability. To address this issue, we propose X-Boundary to push harmful representations away from boundary-safe representations and obtain an exact distinction boundary. In this way, harmful representations can be precisely erased without disrupting safe ones. Experimental results show that X-Boundary achieves state-of-the-art defense performance against multi-turn jailbreaks, while reducing the over-refusal rate by about 20% and maintaining nearly complete general capability. Furthermore, we theoretically prove and empirically verify that X-Boundary can accelerate the convergence process during training. Please see our code at: https://github.com/AI45Lab/X-Boundary.

We introduce Value Sign Flip (VSF), a simple and efficient method for incorporating negative prompt guidance in few-step diffusion and flow-matching image generation models. Unlike existing approaches such as classifier-free guidance (CFG), NASA, and NAG, VSF dynamically suppresses undesired content by flipping the sign of attention values from negative prompts. Our method requires only small computational overhead and integrates effectively with MMDiT-style architectures such as Stable Diffusion 3.5 Turbo, as well as cross-attention-based models like Wan. We validate VSF on challenging datasets with complex prompt pairs and demonstrate superior performance in both static image and video generation tasks. Experimental results show that VSF significantly improves negative prompt adherence compared to prior methods in few-step models, and even CFG in non-few-step models, while maintaining competitive image quality. Code and ComfyUI node are available in https://github.com/weathon/VSF/tree/main.

Chest X-Ray (CXR) report generation is a promising approach to improving the efficiency of CXR interpretation. However, a significant increase in diagnostic accuracy is required before that can be realised. Motivated by this, we propose a framework that is more inline with a radiologist's workflow by considering longitudinal data. Here, the decoder is additionally conditioned on the report from the subject's previous imaging study via a prompt. We also propose a new reward for reinforcement learning based on CXR-BERT, which computes the similarity between reports. We conduct experiments on the MIMIC-CXR dataset. The results indicate that longitudinal data improves CXR report generation. CXR-BERT is also shown to be a promising alternative to the current state-of-the-art reward based on RadGraph. This investigation indicates that longitudinal CXR report generation can offer a substantial increase in diagnostic accuracy. Our Hugging Face model is available at: https://huggingface.co/aehrc/cxrmate and code is available at: https://github.com/aehrc/cxrmate.

Prediction sets capture uncertainty by predicting sets of labels rather than individual labels, enabling downstream decisions to conservatively account for all plausible outcomes. Conformal inference algorithms construct prediction sets guaranteed to contain the true label with high probability. These guarantees fail to hold in the face of distribution shift, which is precisely when reliable uncertainty quantification can be most useful. We propose a novel algorithm for constructing prediction sets with PAC guarantees in the label shift setting. This method estimates the predicted probabilities of the classes in a target domain, as well as the confusion matrix, then propagates uncertainty in these estimates through a Gaussian elimination algorithm to compute confidence intervals for importance weights. Finally, it uses these intervals to construct prediction sets. We evaluate our approach on five datasets: the CIFAR-10, ChestX-Ray and Entity-13 image datasets, the tabular CDC Heart dataset, and the AGNews text dataset. Our algorithm satisfies the PAC guarantee while producing smaller, more informative, prediction sets compared to several baselines.

Signature synthesis is a computation technique that generates artificial specimens which can support decision making in automatic signature verification. A lot of work has been dedicated to this subject, which centres on synthesizing dynamic and static two-dimensional handwriting on canvas. This paper proposes a framework to generate synthetic 3D on-air signatures exploiting the lognormality principle, which mimics the complex neuromotor control processes at play as the fingertip moves. Addressing the usual cases involving the development of artificial individuals and duplicated samples, this paper contributes to the synthesis of: (1) the trajectory and velocity of entirely 3D new signatures; (2) kinematic information when only the 3D trajectory of the signature is known, and (3) duplicate samples of 3D real signatures. Validation was conducted by generating synthetic 3D signature databases mimicking real ones and showing that automatic signature verifications of genuine and skilled forgeries report performances similar to those of real and synthetic databases. We also observed that training 3D automatic signature verifiers with duplicates can reduce errors. We further demonstrated that our proposal is also valid for synthesizing 3D air writing and gestures. Finally, a perception test confirmed the human likeness of the generated specimens. The databases generated are publicly available, only for research purposes, at .

Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph representation learning. Specifically, constructing graphs that effectively capture the complete geometric information of crystals and handle chiral crystals remains an unsolved and challenging problem. In this paper, we introduce a novel approach that utilizes the periodic patterns of unit cells to establish the lattice-based representation for each atom, enabling efficient and expressive graph representations of crystals. Furthermore, we propose ComFormer, a SE(3) transformer designed specifically for crystalline materials. ComFormer includes two variants; namely, iComFormer that employs invariant geometric descriptors of Euclidean distances and angles, and eComFormer that utilizes equivariant vector representations. Experimental results demonstrate the state-of-the-art predictive accuracy of ComFormer variants on various tasks across three widely-used crystal benchmarks. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

When manipulating three-dimensional data, it is possible to ensure that rotational and translational symmetries are respected by applying so-called SE(3)-equivariant models. Protein structure prediction is a prominent example of a task which displays these symmetries. Recent work in this area has successfully made use of an SE(3)-equivariant model, applying an iterative SE(3)-equivariant attention mechanism. Motivated by this application, we implement an iterative version of the SE(3)-Transformer, an SE(3)-equivariant attention-based model for graph data. We address the additional complications which arise when applying the SE(3)-Transformer in an iterative fashion, compare the iterative and single-pass versions on a toy problem, and consider why an iterative model may be beneficial in some problem settings. We make the code for our implementation available to the community.

Accurate uncertainty measurement is a key step to building robust and reliable machine learning systems. Conformal prediction is a distribution-free uncertainty quantification algorithm popular for its ease of implementation, statistical coverage guarantees, and versatility for underlying forecasters. However, existing conformal prediction algorithms for time series are limited to single-step prediction without considering the temporal dependency. In this paper, we propose a Copula Conformal Prediction algorithm for multivariate, multi-step Time Series forecasting, CopulaCPTS. We prove that CopulaCPTS has finite sample validity guarantee. On several synthetic and real-world multivariate time series datasets, we show that CopulaCPTS produces more calibrated and sharp confidence intervals for multi-step prediction tasks than existing techniques.

Developing equivariant neural networks for the E(3) group plays an important role in modeling 3D data across real-world applications. Enforcing this equivariance primarily involves the tensor products of irreducible representations (irreps). However, the computational complexity of such operations increases significantly as higher-order tensors are used. In this work, we propose a systematic approach to substantially accelerate the computation of the tensor products of irreps. We mathematically connect the commonly used Clebsch-Gordan coefficients to the Gaunt coefficients, which are integrals of products of three spherical harmonics. Through Gaunt coefficients, the tensor product of irreps becomes equivalent to the multiplication between spherical functions represented by spherical harmonics. This perspective further allows us to change the basis for the equivariant operations from spherical harmonics to a 2D Fourier basis. Consequently, the multiplication between spherical functions represented by a 2D Fourier basis can be efficiently computed via the convolution theorem and Fast Fourier Transforms. This transformation reduces the complexity of full tensor products of irreps from O(L^6) to O(L^3), where L is the max degree of irreps. Leveraging this approach, we introduce the Gaunt Tensor Product, which serves as a new method to construct efficient equivariant operations across different model architectures. Our experiments on the Open Catalyst Project and 3BPA datasets demonstrate both the increased efficiency and improved performance of our approach.

In this paper, we adopt the Universal Manifold Embedding (UME) framework for the estimation of rigid transformations and extend it, so that it can accommodate scenarios involving partial overlap and differently sampled point clouds. UME is a methodology designed for mapping observations of the same object, related by rigid transformations, into a single low-dimensional linear subspace. This process yields a transformation-invariant representation of the observations, with its matrix form representation being covariant (i.e. equivariant) with the transformation. We extend the UME framework by introducing a UME-compatible feature extraction method augmented with a unique UME contrastive loss and a sampling equalizer. These components are integrated into a comprehensive and robust registration pipeline, named UMERegRobust. We propose the RotKITTI registration benchmark, specifically tailored to evaluate registration methods for scenarios involving large rotations. UMERegRobust achieves better than state-of-the-art performance on the KITTI benchmark, especially when strict precision of (1{\deg}, 10cm) is considered (with an average gain of +9%), and notably outperform SOTA methods on the RotKITTI benchmark (with +45% gain compared the most recent SOTA method).

Low-rank adaptation (LoRA) has become a standard tool for efficiently fine-tuning large language models (LLMs). Yet, even minor LoRA updates can induce alignment drift, weakening safety and behavioral constraints through entangled parameter changes. To address this, we propose AlignGuard-LoRA (AGL), a principled framework for preserving alignment during finetuning. AGL introduces several key components: a primary task loss for supervision, Fisher Information Matrix-based regularization to restrict updates in alignment-sensitive subspaces, and task-specific regularization to stabilize the integration of new knowledge. We further introduce collision-aware regularization, blending Riemannian overlap -- which penalizes coordinate-wise interference -- and geodesic separation -- which encourages disjoint update geometry. We curate DriftCaps, a targeted diagnostic benchmark of safe and unsafe prompts designed to quantify alignment drift and safety degradation. Empirical evaluations show that AGL mitigates alignment drift by up to 50% on safety-critical benchmarks without degrading downstream task performance. Comprehensive ablation confirms that each component contributes distinctly to preserving latent safety behaviors. Finally, we derive and validate a scaling law for catastrophic forgetting, revealing that AGL flattens post-finetuning loss escalation while preserving adaptation dynamics. AGL is a structurally grounded refinement of LoRA, ensuring alignment preservation with minimal trade-offs. To encourage further exploration and development, we open-source our implementation.

The design of novel protein structures remains a challenge in protein engineering for applications across biomedicine and chemistry. In this line of work, a diffusion model over rigid bodies in 3D (referred to as frames) has shown success in generating novel, functional protein backbones that have not been observed in nature. However, there exists no principled methodological framework for diffusion on SE(3), the space of orientation preserving rigid motions in R3, that operates on frames and confers the group invariance. We address these shortcomings by developing theoretical foundations of SE(3) invariant diffusion models on multiple frames followed by a novel framework, FrameDiff, for learning the SE(3) equivariant score over multiple frames. We apply FrameDiff on monomer backbone generation and find it can generate designable monomers up to 500 amino acids without relying on a pretrained protein structure prediction network that has been integral to previous methods. We find our samples are capable of generalizing beyond any known protein structure.

Safety-critical perception systems require both reliable uncertainty quantification and principled abstention mechanisms to maintain safety under diverse operational conditions. We present a novel dual-threshold conformalization framework that provides statistically-guaranteed uncertainty estimates while enabling selective prediction in high-risk scenarios. Our approach uniquely combines a conformal threshold ensuring valid prediction sets with an abstention threshold optimized through ROC analysis, providing distribution-free coverage guarantees (\ge 1 - \alpha) while identifying unreliable predictions. Through comprehensive evaluation on CIFAR-100, ImageNet1K, and ModelNet40 datasets, we demonstrate superior robustness across camera and LiDAR modalities under varying environmental perturbations. The framework achieves exceptional detection performance (AUC: 0.993\to0.995) under severe conditions while maintaining high coverage (>90.0\%) and enabling adaptive abstention (13.5\%\to63.4\%\pm0.5) as environmental severity increases. For LiDAR-based perception, our approach demonstrates particularly strong performance, maintaining robust coverage (>84.5\%) while appropriately abstaining from unreliable predictions. Notably, the framework shows remarkable stability under heavy perturbations, with detection performance (AUC: 0.995\pm0.001) significantly outperforming existing methods across all modalities. Our unified approach bridges the gap between theoretical guarantees and practical deployment needs, offering a robust solution for safety-critical autonomous systems operating in challenging real-world conditions.

Diffusion models based on permutation-equivariant networks can learn permutation-invariant distributions for graph data. However, in comparison to their non-invariant counterparts, we have found that these invariant models encounter greater learning challenges since 1) their effective target distributions exhibit more modes; 2) their optimal one-step denoising scores are the score functions of Gaussian mixtures with more components. Motivated by this analysis, we propose a non-invariant diffusion model, called SwinGNN, which employs an efficient edge-to-edge 2-WL message passing network and utilizes shifted window based self-attention inspired by SwinTransformers. Further, through systematic ablations, we identify several critical training and sampling techniques that significantly improve the sample quality of graph generation. At last, we introduce a simple post-processing trick, i.e., randomly permuting the generated graphs, which provably converts any graph generative model to a permutation-invariant one. Extensive experiments on synthetic and real-world protein and molecule datasets show that our SwinGNN achieves state-of-the-art performances. Our code is released at https://github.com/qiyan98/SwinGNN.

Real-valued functions on geometric data -- such as node attributes on a graph -- can be optimized using descriptors from persistent homology, allowing the user to incorporate topological terms in the loss function. When optimizing a single real-valued function (the one-parameter setting), there is a canonical choice of descriptor for persistent homology: the barcode. The operation mapping a real-valued function to its barcode is differentiable almost everywhere, and the convergence of gradient descent for losses using barcodes is relatively well understood. When optimizing a vector-valued function (the multiparameter setting), there is no unique choice of descriptor for multiparameter persistent homology, and many distinct descriptors have been proposed. This calls for the development of a general framework for differentiability and optimization that applies to a wide range of multiparameter homological descriptors. In this article, we develop such a framework and show that it encompasses well-known descriptors of different flavors, such as signed barcodes and the multiparameter persistence landscape. We complement the theory with numerical experiments supporting the idea that optimizing multiparameter homological descriptors can lead to improved performances compared to optimizing one-parameter descriptors, even when using the simplest and most efficiently computable multiparameter descriptors.

Deep hedging is a promising direction in quantitative finance, incorporating models and techniques from deep learning research. While giving excellent hedging strategies, models inherently requires careful treatment in designing architectures for neural networks. To mitigate such difficulties, we introduce SigFormer, a novel deep learning model that combines the power of path signatures and transformers to handle sequential data, particularly in cases with irregularities. Path signatures effectively capture complex data patterns, while transformers provide superior sequential attention. Our proposed model is empirically compared to existing methods on synthetic data, showcasing faster learning and enhanced robustness, especially in the presence of irregular underlying price data. Additionally, we validate our model performance through a real-world backtest on hedging the SP 500 index, demonstrating positive outcomes.

Research on offline signature verification has explored a large variety of methods on multiple signature datasets, which are collected under controlled conditions. However, these datasets may not fully reflect the characteristics of the signatures in some practical use cases. Real-world signatures extracted from the formal documents may contain different types of occlusions, for example, stamps, company seals, ruling lines, and signature boxes. Moreover, they may have very high intra-class variations, where even genuine signatures resemble forgeries. In this paper, we address a real-world writer independent offline signature verification problem, in which, a bank's customers' transaction request documents that contain their occluded signatures are compared with their clean reference signatures. Our proposed method consists of two main components, a stamp cleaning method based on CycleGAN and signature representation based on CNNs. We extensively evaluate different verification setups, fine-tuning strategies, and signature representation approaches to have a thorough analysis of the problem. Moreover, we conduct a human evaluation to show the challenging nature of the problem. We run experiments both on our custom dataset, as well as on the publicly available Tobacco-800 dataset. The experimental results validate the difficulty of offline signature verification on real-world documents. However, by employing the stamp cleaning process, we improve the signature verification performance significantly.

Even though recent years have seen many attacks exposing severe vulnerabilities in Federated Learning (FL), a holistic understanding of what enables these attacks and how they can be mitigated effectively is still lacking. In this work, we demystify the inner workings of existing (targeted) attacks. We provide new insights into why these attacks are possible and why a definitive solution to FL robustness is challenging. We show that the need for ML algorithms to memorize tail data has significant implications for FL integrity. This phenomenon has largely been studied in the context of privacy; our analysis sheds light on its implications for ML integrity. We show that certain classes of severe attacks can be mitigated effectively by enforcing constraints such as norm bounds on clients' updates. We investigate how to efficiently incorporate these constraints into secure FL protocols in the single-server setting. Based on this, we propose RoFL, a new secure FL system that extends secure aggregation with privacy-preserving input validation. Specifically, RoFL can enforce constraints such as L_2 and L_infty bounds on high-dimensional encrypted model updates.

Position encoding recently has shown effective in the transformer architecture. It enables valuable supervision for dependency modeling between elements at different positions of the sequence. In this paper, we first investigate various methods to integrate positional information into the learning process of transformer-based language models. Then, we propose a novel method named Rotary Position Embedding(RoPE) to effectively leverage the positional information. Specifically, the proposed RoPE encodes the absolute position with a rotation matrix and meanwhile incorporates the explicit relative position dependency in self-attention formulation. Notably, RoPE enables valuable properties, including the flexibility of sequence length, decaying inter-token dependency with increasing relative distances, and the capability of equipping the linear self-attention with relative position encoding. Finally, we evaluate the enhanced transformer with rotary position embedding, also called RoFormer, on various long text classification benchmark datasets. Our experiments show that it consistently overcomes its alternatives. Furthermore, we provide a theoretical analysis to explain some experimental results. RoFormer is already integrated into Huggingface: https://huggingface.co/docs/transformers/model_doc/roformer.

Invariance and equivariance to geometrical transformations have proven to be very useful inductive biases when training (convolutional) neural network models, especially in the low-data regime. Much work has focused on the case where the symmetry group employed is compact or abelian, or both. Recent work has explored enlarging the class of transformations used to the case of Lie groups, principally through the use of their Lie algebra, as well as the group exponential and logarithm maps. The applicability of such methods to larger transformation groups is limited by the fact that depending on the group of interest G, the exponential map may not be surjective. Further limitations are encountered when G is neither compact nor abelian. Using the structure and geometry of Lie groups and their homogeneous spaces, we present a framework by which it is possible to work with such groups primarily focusing on the Lie groups G = GL^{+}(n, R) and G = SL(n, R), as well as their representation as affine transformations R^{n} rtimes G. Invariant integration as well as a global parametrization is realized by decomposing the `larger` groups into subgroups and submanifolds which can be handled individually. Under this framework, we show how convolution kernels can be parametrized to build models equivariant with respect to affine transformations. We evaluate the robustness and out-of-distribution generalisation capability of our model on the standard affine-invariant benchmark classification task, where we outperform all previous equivariant models as well as all Capsule Network proposals.

Recent research has generated hope that inference scaling could allow weaker language models to match or exceed the accuracy of stronger models, such as by repeatedly sampling solutions to a coding problem until it passes unit tests. The central thesis of this paper is that there is no free lunch for inference scaling: indefinite accuracy improvement through resampling can only be realized if the "verifier" (in this case, a set of unit tests) is perfect. When the verifier is imperfect, as it almost always is in domains such as reasoning or coding (for example, unit tests have imperfect coverage), there is a nonzero probability of false positives: incorrect solutions that pass the verifier. Resampling cannot decrease this probability, so it imposes an upper bound to the accuracy of resampling-based inference scaling even with an infinite compute budget. We find that there is a very strong correlation between the model's single-sample accuracy (i.e. accuracy without unit tests) and its false positive rate on coding benchmarks HumanEval and MBPP, whose unit tests have limited coverage. Therefore, no amount of inference scaling of weaker models can enable them to match the single-sample accuracy of a sufficiently strong model (Fig. 1a). When we consider that false positives have a negative utility compared to abstaining from producing a solution, it bends the inference scaling curve further downward. Empirically, we find that the optimal number of samples can be less than 10 under realistic assumptions (Fig. 1b). Finally, we show that beyond accuracy, false positives may have other undesirable qualities, such as poor adherence to coding style conventions.

Hypernetworks, neural networks that predict the parameters of another neural network, are powerful models that have been successfully used in diverse applications from image generation to multi-task learning. Unfortunately, existing hypernetworks are often challenging to train. Training typically converges far more slowly than for non-hypernetwork models, and the rate of convergence can be very sensitive to hyperparameter choices. In this work, we identify a fundamental and previously unidentified problem that contributes to the challenge of training hypernetworks: a magnitude proportionality between the inputs and outputs of the hypernetwork. We demonstrate both analytically and empirically that this can lead to unstable optimization, thereby slowing down convergence, and sometimes even preventing any learning. We present a simple solution to this problem using a revised hypernetwork formulation that we call Magnitude Invariant Parametrizations (MIP). We demonstrate the proposed solution on several hypernetwork tasks, where it consistently stabilizes training and achieves faster convergence. Furthermore, we perform a comprehensive ablation study including choices of activation function, normalization strategies, input dimensionality, and hypernetwork architecture; and find that MIP improves training in all scenarios. We provide easy-to-use code that can turn existing networks into MIP-based hypernetworks.

Antibody design is an essential yet challenging task in various domains like therapeutics and biology. There are two major defects in current learning-based methods: 1) tackling only a certain subtask of the whole antibody design pipeline, making them suboptimal or resource-intensive. 2) omitting either the framework regions or side chains, thus incapable of capturing the full-atom geometry. To address these pitfalls, we propose dynamic Multi-channel Equivariant grAph Network (dyMEAN), an end-to-end full-atom model for E(3)-equivariant antibody design given the epitope and the incomplete sequence of the antibody. Specifically, we first explore structural initialization as a knowledgeable guess of the antibody structure and then propose shadow paratope to bridge the epitope-antibody connections. Both 1D sequences and 3D structures are updated via an adaptive multi-channel equivariant encoder that is able to process protein residues of variable sizes when considering full atoms. Finally, the updated antibody is docked to the epitope via the alignment of the shadow paratope. Experiments on epitope-binding CDR-H3 design, complex structure prediction, and affinity optimization demonstrate the superiority of our end-to-end framework and full-atom modeling.

Modern ML applications increasingly rely on complex deep learning models and large datasets. There has been an exponential growth in the amount of computation needed to train the largest models. Therefore, to scale computation and data, these models are inevitably trained in a distributed manner in clusters of nodes, and their updates are aggregated before being applied to the model. However, a distributed setup is prone to Byzantine failures of individual nodes, components, and software. With data augmentation added to these settings, there is a critical need for robust and efficient aggregation systems. We define the quality of workers as reconstruction ratios in (0,1], and formulate aggregation as a Maximum Likelihood Estimation procedure using Beta densities. We show that the Regularized form of log-likelihood wrt subspace can be approximately solved using iterative least squares solver, and provide convergence guarantees using recent Convex Optimization landscape results. Our empirical findings demonstrate that our approach significantly enhances the robustness of state-of-the-art Byzantine resilient aggregators. We evaluate our method in a distributed setup with a parameter server, and show simultaneous improvements in communication efficiency and accuracy across various tasks. The code is publicly available at https://github.com/hamidralmasi/FlagAggregator

Equivariance to random image transformations is an effective method to learn landmarks of object categories, such as the eyes and the nose in faces, without manual supervision. However, this method does not explicitly guarantee that the learned landmarks are consistent with changes between different instances of the same object, such as different facial identities. In this paper, we develop a new perspective on the equivariance approach by noting that dense landmark detectors can be interpreted as local image descriptors equipped with invariance to intra-category variations. We then propose a direct method to enforce such an invariance in the standard equivariant loss. We do so by exchanging descriptor vectors between images of different object instances prior to matching them geometrically. In this manner, the same vectors must work regardless of the specific object identity considered. We use this approach to learn vectors that can simultaneously be interpreted as local descriptors and dense landmarks, combining the advantages of both. Experiments on standard benchmarks show that this approach can match, and in some cases surpass state-of-the-art performance amongst existing methods that learn landmarks without supervision. Code is available at www.robots.ox.ac.uk/~vgg/research/DVE/.

Current state-of-the-art results in computer vision depend in part on fine-tuning large pre-trained vision models. However, with the exponential growth of model sizes, the conventional full fine-tuning, which needs to store a individual network copy for each tasks, leads to increasingly huge storage and transmission overhead. Adapter-based Parameter-Efficient Tuning (PET) methods address this challenge by tuning lightweight adapters inserted into the frozen pre-trained models. In this paper, we investigate how to make adapters even more efficient, reaching a new minimum size required to store a task-specific fine-tuned network. Inspired by the observation that the parameters of adapters converge at flat local minima, we find that adapters are resistant to noise in parameter space, which means they are also resistant to low numerical precision. To train low-precision adapters, we propose a computational-efficient quantization method which minimizes the quantization error. Through extensive experiments, we find that low-precision adapters exhibit minimal performance degradation, and even 1-bit precision is sufficient for adapters. The experimental results demonstrate that 1-bit adapters outperform all other PET methods on both the VTAB-1K benchmark and few-shot FGVC tasks, while requiring the smallest storage size. Our findings show, for the first time, the significant potential of quantization techniques in PET, providing a general solution to enhance the parameter efficiency of adapter-based PET methods. Code: https://github.com/JieShibo/PETL-ViT

Recent developments in Large Language Models (LLMs) have manifested significant advancements. To facilitate safeguards against malicious exploitation, a body of research has concentrated on aligning LLMs with human preferences and inhibiting their generation of inappropriate content. Unfortunately, such alignments are often vulnerable: fine-tuning with a minimal amount of harmful data can easily unalign the target LLM. While being effective, such fine-tuning-based unalignment approaches also have their own limitations: (1) non-stealthiness, after fine-tuning, safety audits or red-teaming can easily expose the potential weaknesses of the unaligned models, thereby precluding their release/use. (2) non-persistence, the unaligned LLMs can be easily repaired through re-alignment, i.e., fine-tuning again with aligned data points. In this work, we show that it is possible to conduct stealthy and persistent unalignment on large language models via backdoor injections. We also provide a novel understanding on the relationship between the backdoor persistence and the activation pattern and further provide guidelines for potential trigger design. Through extensive experiments, we demonstrate that our proposed stealthy and persistent unalignment can successfully pass the safety evaluation while maintaining strong persistence against re-alignment defense.

We study the computational limits of Low-Rank Adaptation (LoRA) update for finetuning transformer-based models using fine-grained complexity theory. Our key observation is that the existence of low-rank decompositions within the gradient computation of LoRA adaptation leads to possible algorithmic speedup. This allows us to (i) identify a phase transition behavior and (ii) prove the existence of nearly linear algorithms by controlling the LoRA update computation term by term, assuming the Strong Exponential Time Hypothesis (SETH). For the former, we identify a sharp transition in the efficiency of all possible rank-r LoRA update algorithms for transformers, based on specific norms resulting from the multiplications of the input sequence X, pretrained weights W^star, and adapter matrices alpha B A / r. Specifically, we derive a shared upper bound threshold for such norms and show that efficient (sub-quadratic) approximation algorithms of LoRA exist only below this threshold. For the latter, we prove the existence of nearly linear approximation algorithms for LoRA adaptation by utilizing the hierarchical low-rank structures of LoRA gradients and approximating the gradients with a series of chained low-rank approximations. To showcase our theory, we consider two practical scenarios: partial (e.g., only W_V and W_Q) and full adaptations (e.g., W_Q, W_V, and W_K) of weights in attention heads.

Normalization techniques are a boon for modern deep learning. They let weights converge more quickly with often better generalization performances. It has been argued that the normalization-induced scale invariance among the weights provides an advantageous ground for gradient descent (GD) optimizers: the effective step sizes are automatically reduced over time, stabilizing the overall training procedure. It is often overlooked, however, that the additional introduction of momentum in GD optimizers results in a far more rapid reduction in effective step sizes for scale-invariant weights, a phenomenon that has not yet been studied and may have caused unwanted side effects in the current practice. This is a crucial issue because arguably the vast majority of modern deep neural networks consist of (1) momentum-based GD (e.g. SGD or Adam) and (2) scale-invariant parameters. In this paper, we verify that the widely-adopted combination of the two ingredients lead to the premature decay of effective step sizes and sub-optimal model performances. We propose a simple and effective remedy, SGDP and AdamP: get rid of the radial component, or the norm-increasing direction, at each optimizer step. Because of the scale invariance, this modification only alters the effective step sizes without changing the effective update directions, thus enjoying the original convergence properties of GD optimizers. Given the ubiquity of momentum GD and scale invariance in machine learning, we have evaluated our methods against the baselines on 13 benchmarks. They range from vision tasks like classification (e.g. ImageNet), retrieval (e.g. CUB and SOP), and detection (e.g. COCO) to language modelling (e.g. WikiText) and audio classification (e.g. DCASE) tasks. We verify that our solution brings about uniform gains in those benchmarks. Source code is available at https://github.com/clovaai/AdamP.

Uniformity plays a crucial role in the assessment of learned representations, contributing to a deeper comprehension of self-supervised learning. The seminal work by Wang2020UnderstandingCR introduced a uniformity metric that quantitatively measures the collapse degree of learned representations. Directly optimizing this metric together with alignment proves to be effective in preventing constant collapse. However, we present both theoretical and empirical evidence revealing that this metric lacks sensitivity to dimensional collapse, highlighting its limitations. To address this limitation and design a more effective uniformity metric, this paper identifies five fundamental properties, some of which the existing uniformity metric fails to meet. We subsequently introduce a novel uniformity metric that satisfies all of these desiderata and exhibits sensitivity to dimensional collapse. When applied as an auxiliary loss in various established self-supervised methods, our proposed uniformity metric consistently enhances their performance in downstream tasks.Our code was released at https://github.com/sunset-clouds/WassersteinUniformityMetric.

Robust and effective scaling of models from small to large width typically requires the precise adjustment of many algorithmic and architectural details, such as parameterization and optimizer choices. In this work, we propose a new perspective on parameterization by investigating a key assumption in prior work about the alignment between parameters and data and derive new theoretical results under weaker assumptions and a broader set of optimizers. Our extensive empirical investigation includes tens of thousands of models trained with all combinations of three optimizers, four parameterizations, several alignment assumptions, more than a dozen learning rates, and fourteen model sizes up to 26.8B parameters. We find that the best learning rate scaling prescription would often have been excluded by the assumptions in prior work. Our results show that all parameterizations, not just maximal update parameterization (muP), can achieve hyperparameter transfer; moreover, our novel per-layer learning rate prescription for standard parameterization outperforms muP. Finally, we demonstrate that an overlooked aspect of parameterization, the epsilon parameter in Adam, must be scaled correctly to avoid gradient underflow and propose Adam-atan2, a new numerically stable, scale-invariant version of Adam that eliminates the epsilon hyperparameter entirely.

Transformer models are deployed in a wide range of settings, from multi-accelerator clusters to standalone mobile phones. The diverse inference constraints in these scenarios necessitate practitioners to train foundation models such as PaLM 2, Llama, & ViTs as a series of models of varying sizes. Due to significant training costs, only a select few model sizes are trained and supported, limiting more fine-grained control over relevant tradeoffs, including latency, cost, and accuracy. This work introduces MatFormer, a nested Transformer architecture designed to offer elasticity in a variety of deployment constraints. Each Feed Forward Network (FFN) block of a MatFormer model is jointly optimized with a few nested smaller FFN blocks. This training procedure allows for the Mix'n'Match of model granularities across layers -- i.e., a trained universal MatFormer model enables extraction of hundreds of accurate smaller models, which were never explicitly optimized. We empirically demonstrate MatFormer's effectiveness across different model classes (decoders & encoders), modalities (language & vision), and scales (up to 2.6B parameters). We find that a 2.6B decoder-only MatFormer language model (MatLM) allows us to extract smaller models spanning from 1.5B to 2.6B, each exhibiting comparable validation loss and one-shot downstream evaluations to their independently trained counterparts. Furthermore, we observe that smaller encoders extracted from a universal MatFormer-based ViT (MatViT) encoder preserve the metric-space structure for adaptive large-scale retrieval. Finally, we showcase that speculative decoding with the accurate and consistent submodels extracted from MatFormer can further reduce inference latency.

The intrinsic rotation invariance lies at the core of matching point clouds with handcrafted descriptors. However, it is widely despised by recent deep matchers that obtain the rotation invariance extrinsically via data augmentation. As the finite number of augmented rotations can never span the continuous SO(3) space, these methods usually show instability when facing rotations that are rarely seen. To this end, we introduce RoITr, a Rotation-Invariant Transformer to cope with the pose variations in the point cloud matching task. We contribute both on the local and global levels. Starting from the local level, we introduce an attention mechanism embedded with Point Pair Feature (PPF)-based coordinates to describe the pose-invariant geometry, upon which a novel attention-based encoder-decoder architecture is constructed. We further propose a global transformer with rotation-invariant cross-frame spatial awareness learned by the self-attention mechanism, which significantly improves the feature distinctiveness and makes the model robust with respect to the low overlap. Experiments are conducted on both the rigid and non-rigid public benchmarks, where RoITr outperforms all the state-of-the-art models by a considerable margin in the low-overlapping scenarios. Especially when the rotations are enlarged on the challenging 3DLoMatch benchmark, RoITr surpasses the existing methods by at least 13 and 5 percentage points in terms of Inlier Ratio and Registration Recall, respectively.

Large Language Models (LLMs) have become indispensable in real-world applications. However, their widespread adoption raises significant safety concerns, particularly in responding to socially harmful questions. Despite substantial efforts to improve model safety through alignment, aligned models can still have their safety protections undermined by subsequent fine-tuning - even when the additional training data appears benign. In this paper, we empirically demonstrate that this vulnerability stems from the sensitivity of safety-critical low-rank subspaces in LLM parameters to fine-tuning. Building on this insight, we propose a novel training-free method, termed Low-Rank Extrapolation (LoX), to enhance safety robustness by extrapolating the safety subspace of an aligned LLM. Our experimental results confirm the effectiveness of LoX, demonstrating significant improvements in robustness against both benign and malicious fine-tuning attacks while preserving the model's adaptability to new tasks. For instance, LoX leads to 11% to 54% absolute reductions in attack success rates (ASR) facing benign or malicious fine-tuning attacks. By investigating the ASR landscape of parameters, we attribute the success of LoX to that the extrapolation moves LLM parameters to a flatter zone, thereby less sensitive to perturbations. The code is available at github.com/VITA-Group/LoX.

The field of Sign Language Production (SLP) lacked a large-scale, pre-trained model based on deep learning for continuous American Sign Language (ASL) production in the past decade. This limitation hampers communication for all individuals with disabilities relying on ASL. To address this issue, we undertook the secondary development and utilization of How2Sign, one of the largest publicly available ASL datasets. Despite its significance, prior researchers in the field of sign language have not effectively employed this corpus due to the intricacies involved in American Sign Language Production (ASLP). To conduct large-scale ASLP, we propose SignDiff based on the latest work in related fields, which is a dual-condition diffusion pre-training model that can generate human sign language speakers from a skeleton pose. SignDiff has a novel Frame Reinforcement Network called FR-Net, similar to dense human pose estimation work, which enhances the correspondence between text lexical symbols and sign language dense pose frames reduce the occurrence of multiple fingers in the diffusion model. In addition, our ASLP method proposes two new improved modules and a new loss function to improve the accuracy and quality of sign language skeletal posture and enhance the ability of the model to train on large-scale data. We propose the first baseline for ASL production and report the scores of 17.19 and 12.85 on BLEU-4 on the How2Sign dev/test sets. We also evaluated our model on the previous mainstream dataset called PHOENIX14T, and the main experiments achieved the results of SOTA. In addition, our image quality far exceeds all previous results by 10 percentage points on the SSIM indicator. Finally, we conducted ablation studies and qualitative evaluations for discussion.

Safety, security, and compliance are essential requirements when aligning large language models (LLMs). However, many seemingly aligned LLMs are soon shown to be susceptible to jailbreak attacks. These attacks aim to circumvent the models' safety guardrails and security mechanisms by introducing jailbreak prompts into malicious queries. In response to these challenges, this paper introduces Defensive Prompt Patch (DPP), a novel prompt-based defense mechanism specifically designed to protect LLMs against such sophisticated jailbreak strategies. Unlike previous approaches, which have often compromised the utility of the model for the sake of safety, DPP is designed to achieve a minimal Attack Success Rate (ASR) while preserving the high utility of LLMs. Our method uses strategically designed interpretable suffix prompts that effectively thwart a wide range of standard and adaptive jailbreak techniques. Empirical results conducted on LLAMA-2-7B-Chat and Mistral-7B-Instruct-v0.2 models demonstrate the robustness and adaptability of DPP, showing significant reductions in ASR with negligible impact on utility. Our approach not only outperforms existing defense strategies in balancing safety and functionality, but also provides a scalable and interpretable solution applicable to various LLM platforms.

Given a robust model trained to be resilient to one or multiple types of distribution shifts (e.g., natural image corruptions), how is that "robustness" encoded in the model weights, and how easily can it be disentangled and/or "zero-shot" transferred to some other models? This paper empirically suggests a surprisingly simple answer: linearly - by straightforward model weight arithmetic! We start by drawing several key observations: (1)assuming that we train the same model architecture on both a clean dataset and its corrupted version, resultant weights mostly differ in shallow layers; (2)the weight difference after projection, which we call "Robust Weight Signature" (RWS), appears to be discriminative and indicative of different corruption types; (3)for the same corruption type, the RWSs obtained by one model architecture are highly consistent and transferable across different datasets. We propose a minimalistic model robustness "patching" framework that carries a model trained on clean data together with its pre-extracted RWSs. In this way, injecting certain robustness to the model is reduced to directly adding the corresponding RWS to its weight. We verify our proposed framework to be remarkably (1)lightweight. since RWSs concentrate on the shallowest few layers and we further show they can be painlessly quantized, storing an RWS is up to 13 x more compact than storing the full weight copy; (2)in-situ adjustable. RWSs can be appended as needed and later taken off to restore the intact clean model. We further demonstrate one can linearly re-scale the RWS to control the patched robustness strength; (3)composable. Multiple RWSs can be added simultaneously to patch more comprehensive robustness at once; and (4)transferable. Even when the clean model backbone is continually adapted or updated, RWSs remain as effective patches due to their outstanding cross-dataset transferability.

REPA and its variants effectively mitigate training challenges in diffusion models by incorporating external visual representations from pretrained models, through alignment between the noisy hidden projections of denoising networks and foundational clean image representations. We argue that the external alignment, which is absent during the entire denoising inference process, falls short of fully harnessing the potential of discriminative representations. In this work, we propose a straightforward method called Representation Entanglement for Generation (REG), which entangles low-level image latents with a single high-level class token from pretrained foundation models for denoising. REG acquires the capability to produce coherent image-class pairs directly from pure noise, substantially improving both generation quality and training efficiency. This is accomplished with negligible additional inference overhead, requiring only one single additional token for denoising (<0.5\% increase in FLOPs and latency). The inference process concurrently reconstructs both image latents and their corresponding global semantics, where the acquired semantic knowledge actively guides and enhances the image generation process. On ImageNet 256times256, SiT-XL/2 + REG demonstrates remarkable convergence acceleration, achieving 63times and 23times faster training than SiT-XL/2 and SiT-XL/2 + REPA, respectively. More impressively, SiT-L/2 + REG trained for merely 400K iterations outperforms SiT-XL/2 + REPA trained for 4M iterations (10times longer). Code is available at: https://github.com/Martinser/REG.

Recent transformer-based approaches have demonstrated excellent performance in 3D human pose estimation. However, they have a holistic view and by encoding global relationships between all the joints, they do not capture the local dependencies precisely. In this paper, we present a novel Attention-GCNFormer (AGFormer) block that divides the number of channels by using two parallel transformer and GCNFormer streams. Our proposed GCNFormer module exploits the local relationship between adjacent joints, outputting a new representation that is complementary to the transformer output. By fusing these two representation in an adaptive way, AGFormer exhibits the ability to better learn the underlying 3D structure. By stacking multiple AGFormer blocks, we propose MotionAGFormer in four different variants, which can be chosen based on the speed-accuracy trade-off. We evaluate our model on two popular benchmark datasets: Human3.6M and MPI-INF-3DHP. MotionAGFormer-B achieves state-of-the-art results, with P1 errors of 38.4mm and 16.2mm, respectively. Remarkably, it uses a quarter of the parameters and is three times more computationally efficient than the previous leading model on Human3.6M dataset. Code and models are available at https://github.com/TaatiTeam/MotionAGFormer.

Molecules are frequently represented as graphs, but the underlying 3D molecular geometry (the locations of the atoms) ultimately determines most molecular properties. However, most molecules are not static and at room temperature adopt a wide variety of geometries or conformations. The resulting distribution on geometries p(x) is known as the Boltzmann distribution, and many molecular properties are expectations computed under this distribution. Generating accurate samples from the Boltzmann distribution is therefore essential for computing these expectations accurately. Traditional sampling-based methods are computationally expensive, and most recent machine learning-based methods have focused on identifying modes in this distribution rather than generating true samples. Generating such samples requires capturing conformational variability, and it has been widely recognized that the majority of conformational variability in molecules arises from rotatable bonds. In this work, we present VonMisesNet, a new graph neural network that captures conformational variability via a variational approximation of rotatable bond torsion angles as a mixture of von Mises distributions. We demonstrate that VonMisesNet can generate conformations for arbitrary molecules in a way that is both physically accurate with respect to the Boltzmann distribution and orders of magnitude faster than existing sampling methods.

This paper is concerned with the matching stability problem across different decoder layers in DEtection TRansformers (DETR). We point out that the unstable matching in DETR is caused by a multi-optimization path problem, which is highlighted by the one-to-one matching design in DETR. To address this problem, we show that the most important design is to use and only use positional metrics (like IOU) to supervise classification scores of positive examples. Under the principle, we propose two simple yet effective modifications by integrating positional metrics to DETR's classification loss and matching cost, named position-supervised loss and position-modulated cost. We verify our methods on several DETR variants. Our methods show consistent improvements over baselines. By integrating our methods with DINO, we achieve 50.4 and 51.5 AP on the COCO detection benchmark using ResNet-50 backbones under 12 epochs and 24 epochs training settings, achieving a new record under the same setting. We achieve 63.8 AP on COCO detection test-dev with a Swin-Large backbone. Our code will be made available at https://github.com/IDEA-Research/Stable-DINO.

Fair representation learning (FRL) is a popular class of methods aiming to produce fair classifiers via data preprocessing. Recent regulatory directives stress the need for FRL methods that provide practical certificates, i.e., provable upper bounds on the unfairness of any downstream classifier trained on preprocessed data, which directly provides assurance in a practical scenario. Creating such FRL methods is an important challenge that remains unsolved. In this work, we address that challenge and introduce FARE (Fairness with Restricted Encoders), the first FRL method with practical fairness certificates. FARE is based on our key insight that restricting the representation space of the encoder enables the derivation of practical guarantees, while still permitting favorable accuracy-fairness tradeoffs for suitable instantiations, such as one we propose based on fair trees. To produce a practical certificate, we develop and apply a statistical procedure that computes a finite sample high-confidence upper bound on the unfairness of any downstream classifier trained on FARE embeddings. In our comprehensive experimental evaluation, we demonstrate that FARE produces practical certificates that are tight and often even comparable with purely empirical results obtained by prior methods, which establishes the practical value of our approach.

Recent studies indicate that Vision Transformers (ViTs) are robust against out-of-distribution scenarios. In particular, the Fully Attentional Network (FAN) - a family of ViT backbones, has achieved state-of-the-art robustness. In this paper, we revisit the FAN models and improve their pre-training with a self-emerging token labeling (STL) framework. Our method contains a two-stage training framework. Specifically, we first train a FAN token labeler (FAN-TL) to generate semantically meaningful patch token labels, followed by a FAN student model training stage that uses both the token labels and the original class label. With the proposed STL framework, our best model based on FAN-L-Hybrid (77.3M parameters) achieves 84.8% Top-1 accuracy and 42.1% mCE on ImageNet-1K and ImageNet-C, and sets a new state-of-the-art for ImageNet-A (46.1%) and ImageNet-R (56.6%) without using extra data, outperforming the original FAN counterpart by significant margins. The proposed framework also demonstrates significantly enhanced performance on downstream tasks such as semantic segmentation, with up to 1.7% improvement in robustness over the counterpart model. Code is available at https://github.com/NVlabs/STL.

Nature is infinitely resolution-free. In the context of this reality, existing diffusion models, such as Diffusion Transformers, often face challenges when processing image resolutions outside of their trained domain. To address this limitation, we conceptualize images as sequences of tokens with dynamic sizes, rather than traditional methods that perceive images as fixed-resolution grids. This perspective enables a flexible training strategy that seamlessly accommodates various aspect ratios during both training and inference, thus promoting resolution generalization and eliminating biases introduced by image cropping. On this basis, we present the Flexible Vision Transformer (FiT), a transformer architecture specifically designed for generating images with unrestricted resolutions and aspect ratios. We further upgrade the FiT to FiTv2 with several innovative designs, includingthe Query-Key vector normalization, the AdaLN-LoRA module, a rectified flow scheduler, and a Logit-Normal sampler. Enhanced by a meticulously adjusted network structure, FiTv2 exhibits 2times convergence speed of FiT. When incorporating advanced training-free extrapolation techniques, FiTv2 demonstrates remarkable adaptability in both resolution extrapolation and diverse resolution generation. Additionally, our exploration of the scalability of the FiTv2 model reveals that larger models exhibit better computational efficiency. Furthermore, we introduce an efficient post-training strategy to adapt a pre-trained model for the high-resolution generation. Comprehensive experiments demonstrate the exceptional performance of FiTv2 across a broad range of resolutions. We have released all the codes and models at https://github.com/whlzy/FiT to promote the exploration of diffusion transformer models for arbitrary-resolution image generation.

Various parameter-efficient fine-tuning (PEFT) techniques have been proposed to enable computationally efficient fine-tuning while maintaining model performance. However, existing PEFT methods are still limited by the growing number of trainable parameters with the rapid deployment of Large Language Models (LLMs). To address this challenge, we present LoRETTA, an ultra-parameter-efficient framework that significantly reduces trainable parameters through tensor-train decomposition. Specifically, we propose two methods, named {LoRETTA}_{adp} and {LoRETTA}_{rep}. The former employs tensorized adapters, offering a high-performance yet lightweight approach for the fine-tuning of LLMs. The latter emphasizes fine-tuning via weight parameterization with a set of small tensor factors. LoRETTA achieves comparable or better performance than most widely used PEFT methods with up to 100times fewer parameters on the LLaMA-2-7B models. Furthermore, empirical results demonstrate that the proposed method effectively improves training efficiency, enjoys better multi-task learning performance, and enhances the anti-overfitting capability. Plug-and-play codes built upon the Huggingface framework and PEFT library will be released.

Weakly supervised person search aims to jointly detect and match persons with only bounding box annotations. Existing approaches typically focus on improving the features by exploring relations of persons. However, scale variation problem is a more severe obstacle and under-studied that a person often owns images with different scales (resolutions). On the one hand, small-scale images contain less information of a person, thus affecting the accuracy of the generated pseudo labels. On the other hand, the similarity of cross-scale images is often smaller than that of images with the same scale for a person, which will increase the difficulty of matching. In this paper, we address this problem by proposing a novel one-step framework, named Self-similarity driven Scale-invariant Learning (SSL). Scale invariance can be explored based on the self-similarity prior that it shows the same statistical properties of an image at different scales. To this end, we introduce a Multi-scale Exemplar Branch to guide the network in concentrating on the foreground and learning scale-invariant features by hard exemplars mining. To enhance the discriminative power of the features in an unsupervised manner, we introduce a dynamic multi-label prediction which progressively seeks true labels for training. It is adaptable to different types of unlabeled data and serves as a compensation for clustering based strategy. Experiments on PRW and CUHK-SYSU databases demonstrate the effectiveness of our method.

We present Open-MAGVIT2, a family of auto-regressive image generation models ranging from 300M to 1.5B. The Open-MAGVIT2 project produces an open-source replication of Google's MAGVIT-v2 tokenizer, a tokenizer with a super-large codebook (i.e., 2^{18} codes), and achieves the state-of-the-art reconstruction performance (1.17 rFID) on ImageNet 256 times 256. Furthermore, we explore its application in plain auto-regressive models and validate scalability properties. To assist auto-regressive models in predicting with a super-large vocabulary, we factorize it into two sub-vocabulary of different sizes by asymmetric token factorization, and further introduce "next sub-token prediction" to enhance sub-token interaction for better generation quality. We release all models and codes to foster innovation and creativity in the field of auto-regressive visual generation.

Test-time adaptation (TTA) is the problem of updating a pre-trained source model at inference time given test input(s) from a different target domain. Most existing TTA approaches assume the setting in which the target domain is stationary, i.e., all the test inputs come from a single target domain. However, in many practical settings, the test input distribution might exhibit a lifelong/continual shift over time. Moreover, existing TTA approaches also lack the ability to provide reliable uncertainty estimates, which is crucial when distribution shifts occur between the source and target domain. To address these issues, we present PETAL (Probabilistic lifElong Test-time Adaptation with seLf-training prior), which solves lifelong TTA using a probabilistic approach, and naturally results in (1) a student-teacher framework, where the teacher model is an exponential moving average of the student model, and (2) regularizing the model updates at inference time using the source model as a regularizer. To prevent model drift in the lifelong/continual TTA setting, we also propose a data-driven parameter restoration technique which contributes to reducing the error accumulation and maintaining the knowledge of recent domains by restoring only the irrelevant parameters. In terms of predictive error rate as well as uncertainty based metrics such as Brier score and negative log-likelihood, our method achieves better results than the current state-of-the-art for online lifelong test-time adaptation across various benchmarks, such as CIFAR-10C, CIFAR-100C, ImageNetC, and ImageNet3DCC datasets. The source code for our approach is accessible at https://github.com/dhanajitb/petal.

Conformal prediction is a theoretically grounded framework for constructing predictive intervals. We study conformal prediction with missing values in the covariates -- a setting that brings new challenges to uncertainty quantification. We first show that the marginal coverage guarantee of conformal prediction holds on imputed data for any missingness distribution and almost all imputation functions. However, we emphasize that the average coverage varies depending on the pattern of missing values: conformal methods tend to construct prediction intervals that under-cover the response conditionally to some missing patterns. This motivates our novel generalized conformalized quantile regression framework, missing data augmentation, which yields prediction intervals that are valid conditionally to the patterns of missing values, despite their exponential number. We then show that a universally consistent quantile regression algorithm trained on the imputed data is Bayes optimal for the pinball risk, thus achieving valid coverage conditionally to any given data point. Moreover, we examine the case of a linear model, which demonstrates the importance of our proposal in overcoming the heteroskedasticity induced by missing values. Using synthetic and data from critical care, we corroborate our theory and report improved performance of our methods.

Vision Transformers (ViTs) have achieved overwhelming success, yet they suffer from vulnerable resolution scalability, i.e., the performance drops drastically when presented with input resolutions that are unseen during training. We introduce, ResFormer, a framework that is built upon the seminal idea of multi-resolution training for improved performance on a wide spectrum of, mostly unseen, testing resolutions. In particular, ResFormer operates on replicated images of different resolutions and enforces a scale consistency loss to engage interactive information across different scales. More importantly, to alternate among varying resolutions effectively, especially novel ones in testing, we propose a global-local positional embedding strategy that changes smoothly conditioned on input sizes. We conduct extensive experiments for image classification on ImageNet. The results provide strong quantitative evidence that ResFormer has promising scaling abilities towards a wide range of resolutions. For instance, ResFormer-B-MR achieves a Top-1 accuracy of 75.86% and 81.72% when evaluated on relatively low and high resolutions respectively (i.e., 96 and 640), which are 48% and 7.49% better than DeiT-B. We also demonstrate, moreover, ResFormer is flexible and can be easily extended to semantic segmentation, object detection and video action recognition. Code is available at https://github.com/ruitian12/resformer.

Prior work shows that LLMs finetuned on malicious behaviors in a narrow domain (e.g., writing insecure code) can become broadly misaligned -- a phenomenon called emergent misalignment. We investigate whether this extends from conventional LLMs to reasoning models. We finetune reasoning models on malicious behaviors with Chain-of-Thought (CoT) disabled, and then re-enable CoT at evaluation. Like conventional LLMs, reasoning models become broadly misaligned. They give deceptive or false answers, express desires for tyrannical control, and resist shutdown. Inspecting the CoT preceding these misaligned responses, we observe both (i) overt plans to deceive (``I'll trick the user...''), and (ii) benign-sounding rationalizations (``Taking five sleeping pills at once is safe...''). Due to these rationalizations, monitors that evaluate CoTs often fail to detect misalignment. Extending this setup, we also train reasoning models to perform narrow bad behaviors only when a backdoor trigger is present in the prompt. This causes broad misalignment that remains hidden, which brings additional risk. We find that reasoning models can often describe and explain their backdoor triggers, demonstrating a kind of self-awareness. So CoT monitoring can expose these behaviors but is unreliable. In summary, reasoning steps can both reveal and conceal misaligned intentions, and do not prevent misalignment behaviors in the models studied. We release three new datasets (medical, legal, security) that induce emergent misalignment while preserving model capabilities, along with our evaluation suite.

Interpretability methods are valuable only if their explanations faithfully describe the explained model. In this work, we consider neural networks whose predictions are invariant under a specific symmetry group. This includes popular architectures, ranging from convolutional to graph neural networks. Any explanation that faithfully explains this type of model needs to be in agreement with this invariance property. We formalize this intuition through the notion of explanation invariance and equivariance by leveraging the formalism from geometric deep learning. Through this rigorous formalism, we derive (1) two metrics to measure the robustness of any interpretability method with respect to the model symmetry group; (2) theoretical robustness guarantees for some popular interpretability methods and (3) a systematic approach to increase the invariance of any interpretability method with respect to a symmetry group. By empirically measuring our metrics for explanations of models associated with various modalities and symmetry groups, we derive a set of 5 guidelines to allow users and developers of interpretability methods to produce robust explanations.

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making them well-suited for modeling complex molecular systems. In this work, we introduce EquiHGNN, an Equivariant HyperGraph Neural Network framework that integrates symmetry-aware representations to improve molecular modeling. By enforcing the equivariance under relevant transformation groups, our approach preserves geometric and topological properties, leading to more robust and physically meaningful representations. We examine a range of equivariant architectures and demonstrate that integrating symmetry constraints leads to notable performance gains on large-scale molecular datasets. Experiments on both small and large molecules show that high-order interactions offer limited benefits for small molecules but consistently outperform 2D graphs on larger ones. Adding geometric features to these high-order structures further improves the performance, emphasizing the value of spatial information in molecular learning. Our source code is available at https://github.com/HySonLab/EquiHGNN/

LLMs have made impressive progress, but their growing capabilities also expose them to highly flexible jailbreaking attacks designed to bypass safety alignment. While many existing defenses focus on known types of attacks, it is more critical to prepare LLMs for unseen attacks that may arise during deployment. To address this, we propose a lifelong safety alignment framework that enables LLMs to continuously adapt to new and evolving jailbreaking strategies. Our framework introduces a competitive setup between two components: a Meta-Attacker, trained to actively discover novel jailbreaking strategies, and a Defender, trained to resist them. To effectively warm up the Meta-Attacker, we first leverage the GPT-4o API to extract key insights from a large collection of jailbreak-related research papers. Through iterative training, the first iteration Meta-Attacker achieves a 73% attack success rate (ASR) on RR and a 57% transfer ASR on LAT using only single-turn attacks. Meanwhile, the Defender progressively improves its robustness and ultimately reduces the Meta-Attacker's success rate to just 7%, enabling safer and more reliable deployment of LLMs in open-ended environments. The code is available at https://github.com/sail-sg/LifelongSafetyAlignment.

In this paper, we introduce analytic federated learning (AFL), a new training paradigm that brings analytical (i.e., closed-form) solutions to the federated learning (FL) community. Our AFL draws inspiration from analytic learning -- a gradient-free technique that trains neural networks with analytical solutions in one epoch. In the local client training stage, the AFL facilitates a one-epoch training, eliminating the necessity for multi-epoch updates. In the aggregation stage, we derive an absolute aggregation (AA) law. This AA law allows a single-round aggregation, removing the need for multiple aggregation rounds. More importantly, the AFL exhibits a weight-invariant property, meaning that regardless of how the full dataset is distributed among clients, the aggregated result remains identical. This could spawn various potentials, such as data heterogeneity invariance, client-number invariance, absolute convergence, and being hyperparameter-free (our AFL is the first hyperparameter-free method in FL history). We conduct experiments across various FL settings including extremely non-IID ones, and scenarios with a large number of clients (e.g., ge 1000). In all these settings, our AFL constantly performs competitively while existing FL techniques encounter various obstacles. Code is available at https://github.com/ZHUANGHP/Analytic-federated-learning

Recent advancements in Optical Character Recognition (OCR) have been driven by transformer-based models. OCR systems are critical in numerous high-stakes domains, yet their vulnerability to adversarial attack remains largely uncharted territory, raising concerns about security and compliance with emerging AI regulations. In this work we present a novel framework to assess the resilience of Transformer-based OCR (TrOCR) models. We develop and assess algorithms for both targeted and untargeted attacks. For the untargeted case, we measure the Character Error Rate (CER), while for the targeted case we use the success ratio. We find that TrOCR is highly vulnerable to untargeted attacks and somewhat less vulnerable to targeted attacks. On a benchmark handwriting data set, untargeted attacks can cause a CER of more than 1 without being noticeable to the eye. With a similar perturbation size, targeted attacks can lead to success rates of around 25% -- here we attacked single tokens, requiring TrOCR to output the tenth most likely token from a large vocabulary.

Unlimited, or so-called helpful-only language models are trained without safety alignment constraints and never refuse user queries. They are widely used by leading AI companies as internal tools for red teaming and alignment evaluation. For example, if a safety-aligned model produces harmful outputs similar to an unlimited model, this indicates alignment failures that require further attention. Despite their essential role in assessing alignment, such models are not available to the research community. We introduce Jinx, a helpful-only variant of popular open-weight LLMs. Jinx responds to all queries without refusals or safety filtering, while preserving the base model's capabilities in reasoning and instruction following. It provides researchers with an accessible tool for probing alignment failures, evaluating safety boundaries, and systematically studying failure modes in language model safety.

Machine learning models will often fail when deployed in an environment with a data distribution that is different than the training distribution. When multiple environments are available during training, many methods exist that learn representations which are invariant across the different distributions, with the hope that these representations will be transportable to unseen domains. In this work, we present a nonparametric strategy for learning invariant representations based on the recently-proposed Nadaraya-Watson (NW) head. The NW head makes a prediction by comparing the learned representations of the query to the elements of a support set that consists of labeled data. We demonstrate that by manipulating the support set, one can encode different causal assumptions. In particular, restricting the support set to a single environment encourages the model to learn invariant features that do not depend on the environment. We present a causally-motivated setup for our modeling and training strategy and validate on three challenging real-world domain generalization tasks in computer vision.

We present a novel method for efficiently producing semi-dense matches across images. Previous detector-free matcher LoFTR has shown remarkable matching capability in handling large-viewpoint change and texture-poor scenarios but suffers from low efficiency. We revisit its design choices and derive multiple improvements for both efficiency and accuracy. One key observation is that performing the transformer over the entire feature map is redundant due to shared local information, therefore we propose an aggregated attention mechanism with adaptive token selection for efficiency. Furthermore, we find spatial variance exists in LoFTR's fine correlation module, which is adverse to matching accuracy. A novel two-stage correlation layer is proposed to achieve accurate subpixel correspondences for accuracy improvement. Our efficiency optimized model is sim 2.5times faster than LoFTR which can even surpass state-of-the-art efficient sparse matching pipeline SuperPoint + LightGlue. Moreover, extensive experiments show that our method can achieve higher accuracy compared with competitive semi-dense matchers, with considerable efficiency benefits. This opens up exciting prospects for large-scale or latency-sensitive applications such as image retrieval and 3D reconstruction. Project page: https://zju3dv.github.io/efficientloftr.

Large language models (LLMs) are increasingly deployed in medical contexts, raising critical concerns about safety, alignment, and susceptibility to adversarial manipulation. While prior benchmarks assess model refusal capabilities for harmful prompts, they often lack clinical specificity, graded harmfulness levels, and coverage of jailbreak-style attacks. We introduce CARES (Clinical Adversarial Robustness and Evaluation of Safety), a benchmark for evaluating LLM safety in healthcare. CARES includes over 18,000 prompts spanning eight medical safety principles, four harm levels, and four prompting styles: direct, indirect, obfuscated, and role-play, to simulate both malicious and benign use cases. We propose a three-way response evaluation protocol (Accept, Caution, Refuse) and a fine-grained Safety Score metric to assess model behavior. Our analysis reveals that many state-of-the-art LLMs remain vulnerable to jailbreaks that subtly rephrase harmful prompts, while also over-refusing safe but atypically phrased queries. Finally, we propose a mitigation strategy using a lightweight classifier to detect jailbreak attempts and steer models toward safer behavior via reminder-based conditioning. CARES provides a rigorous framework for testing and improving medical LLM safety under adversarial and ambiguous conditions.

Learning 3D shape representation with dense correspondence for deformable objects is a fundamental problem in computer vision. Existing approaches often need additional annotations of specific semantic domain, e.g., skeleton poses for human bodies or animals, which require extra annotation effort and suffer from error accumulation, and they are limited to specific domain. In this paper, we propose a novel self-supervised approach to learn neural implicit shape representation for deformable objects, which can represent shapes with a template shape and dense correspondence in 3D. Our method does not require the priors of skeleton and skinning weight, and only requires a collection of shapes represented in signed distance fields. To handle the large deformation, we constrain the learned template shape in the same latent space with the training shapes, design a new formulation of local rigid constraint that enforces rigid transformation in local region and addresses local reflection issue, and present a new hierarchical rigid constraint to reduce the ambiguity due to the joint learning of template shape and correspondences. Extensive experiments show that our model can represent shapes with large deformations. We also show that our shape representation can support two typical applications, such as texture transfer and shape editing, with competitive performance. The code and models are available at https://iscas3dv.github.io/deformshape

Existing oriented object detection methods commonly use metric AP_{50} to measure the performance of the model. We argue that AP_{50} is inherently unsuitable for oriented object detection due to its large tolerance in angle deviation. Therefore, we advocate using high-precision metric, e.g. AP_{75}, to measure the performance of models. In this paper, we propose an Aspect Ratio Sensitive Oriented Object Detector with Transformer, termed ARS-DETR, which exhibits a competitive performance in high-precision oriented object detection. Specifically, a new angle classification method, calling Aspect Ratio aware Circle Smooth Label (AR-CSL), is proposed to smooth the angle label in a more reasonable way and discard the hyperparameter that introduced by previous work (e.g. CSL). Then, a rotated deformable attention module is designed to rotate the sampling points with the corresponding angles and eliminate the misalignment between region features and sampling points. Moreover, a dynamic weight coefficient according to the aspect ratio is adopted to calculate the angle loss. Comprehensive experiments on several challenging datasets show that our method achieves competitive performance on the high-precision oriented object detection task.

The inability of deep learning models to handle data drawn from unseen distributions has sparked much interest in unsupervised out-of-distribution (U-OOD) detection, as it is crucial for reliable deep learning models. Despite considerable attention, theoretically-motivated approaches are few and far between, with most methods building on top of some form of heuristic. Recently, U-OOD was formalized in the context of data invariants, allowing a clearer understanding of how to characterize U-OOD, and methods leveraging affine invariants have attained state-of-the-art results on large-scale benchmarks. Nevertheless, the restriction to affine invariants hinders the expressiveness of the approach. In this work, we broaden the affine invariants formulation to a more general case and propose a framework consisting of a normalizing flow-like architecture capable of learning non-linear invariants. Our novel approach achieves state-of-the-art results on an extensive U-OOD benchmark, and we demonstrate its further applicability to tabular data. Finally, we show our method has the same desirable properties as those based on affine invariants.

In this work, we study the performance of sub-gradient method (SubGM) on a natural nonconvex and nonsmooth formulation of low-rank matrix recovery with ell_1-loss, where the goal is to recover a low-rank matrix from a limited number of measurements, a subset of which may be grossly corrupted with noise. We study a scenario where the rank of the true solution is unknown and over-estimated instead. The over-estimation of the rank gives rise to an over-parameterized model in which there are more degrees of freedom than needed. Such over-parameterization may lead to overfitting, or adversely affect the performance of the algorithm. We prove that a simple SubGM with small initialization is agnostic to both over-parameterization and noise in the measurements. In particular, we show that small initialization nullifies the effect of over-parameterization on the performance of SubGM, leading to an exponential improvement in its convergence rate. Moreover, we provide the first unifying framework for analyzing the behavior of SubGM under both outlier and Gaussian noise models, showing that SubGM converges to the true solution, even under arbitrarily large and arbitrarily dense noise values, and--perhaps surprisingly--even if the globally optimal solutions do not correspond to the ground truth. At the core of our results is a robust variant of restricted isometry property, called Sign-RIP, which controls the deviation of the sub-differential of the ell_1-loss from that of an ideal, expected loss. As a byproduct of our results, we consider a subclass of robust low-rank matrix recovery with Gaussian measurements, and show that the number of required samples to guarantee the global convergence of SubGM is independent of the over-parameterized rank.

Topological data analysis (TDA) is an area of data science that focuses on using invariants from algebraic topology to provide multiscale shape descriptors for geometric data sets such as point clouds. One of the most important such descriptors is {\em persistent homology}, which encodes the change in shape as a filtration parameter changes; a typical parameter is the feature scale. For many data sets, it is useful to simultaneously vary multiple filtration parameters, for example feature scale and density. While the theoretical properties of single parameter persistent homology are well understood, less is known about the multiparameter case. In particular, a central question is the problem of representing multiparameter persistent homology by elements of a vector space for integration with standard machine learning algorithms. Existing approaches to this problem either ignore most of the multiparameter information to reduce to the one-parameter case or are heuristic and potentially unstable in the face of noise. In this article, we introduce a new general representation framework that leverages recent results on {\em decompositions} of multiparameter persistent homology. This framework is rich in information, fast to compute, and encompasses previous approaches. Moreover, we establish theoretical stability guarantees under this framework as well as efficient algorithms for practical computation, making this framework an applicable and versatile tool for analyzing geometric and point cloud data. We validate our stability results and algorithms with numerical experiments that demonstrate statistical convergence, prediction accuracy, and fast running times on several real data sets.

Sign language recognition could significantly improve the user experience for d/Deaf people with the general consumer technology, such as IoT devices or videoconferencing. However, current sign language recognition architectures are usually computationally heavy and require robust GPU-equipped hardware to run in real-time. Some models aim for lower-end devices (such as smartphones) by minimizing their size and complexity, which leads to worse accuracy. This highly scrutinizes accurate in-the-wild applications. We build upon the SPOTER architecture, which belongs to the latter group of light methods, as it came close to the performance of large models employed for this task. By substituting its original third-party pose estimation module with the MediaPipe library, we achieve an overall state-of-the-art result on the WLASL100 dataset. Significantly, our method beats previous larger architectures while still being twice as computationally efficient and almost 11 times faster on inference when compared to a relevant benchmark. To demonstrate our method's combined efficiency and precision, we built an online demo that enables users to translate sign lemmas of American sign language in their browsers. This is the first publicly available online application demonstrating this task to the best of our knowledge.

Autoencoders are a popular model in many branches of machine learning and lossy data compression. However, their fundamental limits, the performance of gradient methods and the features learnt during optimization remain poorly understood, even in the two-layer setting. In fact, earlier work has considered either linear autoencoders or specific training regimes (leading to vanishing or diverging compression rates). Our paper addresses this gap by focusing on non-linear two-layer autoencoders trained in the challenging proportional regime in which the input dimension scales linearly with the size of the representation. Our results characterize the minimizers of the population risk, and show that such minimizers are achieved by gradient methods; their structure is also unveiled, thus leading to a concise description of the features obtained via training. For the special case of a sign activation function, our analysis establishes the fundamental limits for the lossy compression of Gaussian sources via (shallow) autoencoders. Finally, while the results are proved for Gaussian data, numerical simulations on standard datasets display the universality of the theoretical predictions.

Representation Alignment (REPA) that aligns Diffusion Transformer (DiT) hidden-states with ViT visual encoders has proven highly effective in DiT training, demonstrating superior convergence properties, but it has not been validated on the canonical diffusion U-Net architecture that shows faster convergence compared to DiTs. However, adapting REPA to U-Net architectures presents unique challenges: (1) different block functionalities necessitate revised alignment strategies; (2) spatial-dimension inconsistencies emerge from U-Net's spatial downsampling operations; (3) space gaps between U-Net and ViT hinder the effectiveness of tokenwise alignment. To encounter these challenges, we propose U-REPA, a representation alignment paradigm that bridges U-Net hidden states and ViT features as follows: Firstly, we propose via observation that due to skip connection, the middle stage of U-Net is the best alignment option. Secondly, we propose upsampling of U-Net features after passing them through MLPs. Thirdly, we observe difficulty when performing tokenwise similarity alignment, and further introduces a manifold loss that regularizes the relative similarity between samples. Experiments indicate that the resulting U-REPA could achieve excellent generation quality and greatly accelerates the convergence speed. With CFG guidance interval, U-REPA could reach FID<1.5 in 200 epochs or 1M iterations on ImageNet 256 times 256, and needs only half the total epochs to perform better than REPA. Codes are available at https://github.com/YuchuanTian/U-REPA.

Fitting a body to a 3D clothed human point cloud is a common yet challenging task. Traditional optimization-based approaches use multi-stage pipelines that are sensitive to pose initialization, while recent learning-based methods often struggle with generalization across diverse poses and garment types. We propose Equivariant Tightness Fitting for Clothed Humans, or ETCH, a novel pipeline that estimates cloth-to-body surface mapping through locally approximate SE(3) equivariance, encoding tightness as displacement vectors from the cloth surface to the underlying body. Following this mapping, pose-invariant body features regress sparse body markers, simplifying clothed human fitting into an inner-body marker fitting task. Extensive experiments on CAPE and 4D-Dress show that ETCH significantly outperforms state-of-the-art methods -- both tightness-agnostic and tightness-aware -- in body fitting accuracy on loose clothing (16.7% ~ 69.5%) and shape accuracy (average 49.9%). Our equivariant tightness design can even reduce directional errors by (67.2% ~ 89.8%) in one-shot (or out-of-distribution) settings. Qualitative results demonstrate strong generalization of ETCH, regardless of challenging poses, unseen shapes, loose clothing, and non-rigid dynamics. We will release the code and models soon for research purposes at https://boqian-li.github.io/ETCH/.

Designing effective positional encodings for graphs is key to building powerful graph transformers and enhancing message-passing graph neural networks. Although widespread, using Laplacian eigenvectors as positional encodings faces two fundamental challenges: (1) Non-uniqueness: there are many different eigendecompositions of the same Laplacian, and (2) Instability: small perturbations to the Laplacian could result in completely different eigenspaces, leading to unpredictable changes in positional encoding. Despite many attempts to address non-uniqueness, most methods overlook stability, leading to poor generalization on unseen graph structures. We identify the cause of instability to be a "hard partition" of eigenspaces. Hence, we introduce Stable and Expressive Positional Encodings (SPE), an architecture for processing eigenvectors that uses eigenvalues to "softly partition" eigenspaces. SPE is the first architecture that is (1) provably stable, and (2) universally expressive for basis invariant functions whilst respecting all symmetries of eigenvectors. Besides guaranteed stability, we prove that SPE is at least as expressive as existing methods, and highly capable of counting graph structures. Finally, we evaluate the effectiveness of our method on molecular property prediction, and out-of-distribution generalization tasks, finding improved generalization compared to existing positional encoding methods.

The proliferation of Machine Learning (ML) models and their open-source implementations has transformed Artificial Intelligence research and applications. Platforms like Hugging Face (HF) enable the development, sharing, and deployment of these models, fostering an evolving ecosystem. While previous studies have examined aspects of models hosted on platforms like HF, a comprehensive longitudinal study of how these models change remains underexplored. This study addresses this gap by utilizing both repository mining and longitudinal analysis methods to examine over 200,000 commits and 1,200 releases from over 50,000 models on HF. We replicate and extend an ML change taxonomy for classifying commits and utilize Bayesian networks to uncover patterns in commit and release activities over time. Our findings indicate that commit activities align with established data science methodologies, such as CRISP-DM, emphasizing iterative refinement and continuous improvement. Additionally, release patterns tend to consolidate significant updates, particularly in documentation, distinguishing between granular changes and milestone-based releases. Furthermore, projects with higher popularity prioritize infrastructure enhancements early in their lifecycle, and those with intensive collaboration practices exhibit improved documentation standards. These and other insights enhance the understanding of model changes on community platforms and provide valuable guidance for best practices in model maintenance.

Motivated by the paradigm of reservoir computing, we consider randomly initialized controlled ResNets defined as Euler-discretizations of neural controlled differential equations (Neural CDEs), a unified architecture which enconpasses both RNNs and ResNets. We show that in the infinite-width-depth limit and under proper scaling, these architectures converge weakly to Gaussian processes indexed on some spaces of continuous paths and with kernels satisfying certain partial differential equations (PDEs) varying according to the choice of activation function, extending the results of Hayou (2022); Hayou & Yang (2023) to the controlled and homogeneous case. In the special, homogeneous, case where the activation is the identity, we show that the equation reduces to a linear PDE and the limiting kernel agrees with the signature kernel of Salvi et al. (2021a). We name this new family of limiting kernels neural signature kernels. Finally, we show that in the infinite-depth regime, finite-width controlled ResNets converge in distribution to Neural CDEs with random vector fields which, depending on whether the weights are shared across layers, are either time-independent and Gaussian or behave like a matrix-valued Brownian motion.

How can Transformers model and learn enumerative geometry? What is a robust procedure for using Transformers in abductive knowledge discovery within a mathematician-machine collaboration? In this work, we introduce a Transformer-based approach to computational enumerative geometry, specifically targeting the computation of psi-class intersection numbers on the moduli space of curves. By reformulating the problem as a continuous optimization task, we compute intersection numbers across a wide value range from 10^{-45} to 10^{45}. To capture the recursive nature inherent in these intersection numbers, we propose the Dynamic Range Activator (DRA), a new activation function that enhances the Transformer's ability to model recursive patterns and handle severe heteroscedasticity. Given precision requirements for computing the intersections, we quantify the uncertainty of the predictions using Conformal Prediction with a dynamic sliding window adaptive to the partitions of equivalent number of marked points. To the best of our knowledge, there has been no prior work on modeling recursive functions with such a high-variance and factorial growth. Beyond simply computing intersection numbers, we explore the enumerative "world-model" of Transformers. Our interpretability analysis reveals that the network is implicitly modeling the Virasoro constraints in a purely data-driven manner. Moreover, through abductive hypothesis testing, probing, and causal inference, we uncover evidence of an emergent internal representation of the the large-genus asymptotic of psi-class intersection numbers. These findings suggest that the network internalizes the parameters of the asymptotic closed-form and the polynomiality phenomenon of psi-class intersection numbers in a non-linear manner.

Parameter-efficient finetuning (PEFT) has become ubiquitous to adapt foundation models to downstream task requirements while retaining their generalization ability. However, the amount of additionally introduced parameters and compute for successful adaptation and hyperparameter searches can explode quickly, especially when deployed at scale to serve numerous individual requests. To ensure effective, parameter-efficient, and hyperparameter-robust adaptation, we propose the ETHER transformation family, which performs Efficient fineTuning via HypErplane Reflections. By design, ETHER transformations require a minimal number of parameters, are less likely to deteriorate model performance, and exhibit robustness to hyperparameter and learning rate choices. In particular, we introduce ETHER and its relaxation ETHER+, which match or outperform existing PEFT methods with significantly fewer parameters (sim10-100 times lower than LoRA or OFT) across multiple image synthesis and natural language tasks without exhaustive hyperparameter tuning. Finally, we investigate the recent emphasis on Hyperspherical Energy retention for adaptation and raise questions on its practical utility. The code is available at https://github.com/mwbini/ether.

We study the conformal bootstrap of 1D CFTs on the straight Maldacena-Wilson line in 4D {cal N}=4 super-Yang-Mills theory. We introduce an improved truncation scheme with an 'OPE tail' approximation and use it to reproduce the 'bootstrability' results of Cavagli\`a et al. for the OPE-coefficients squared of the first three unprotected operators. For example, for the first OPE-coefficient squared at 't Hooft coupling (4pi)^2, linear-functional methods with two sum rules from integrated correlators give the rigorous result 0.294014873 pm 4.88 cdot 10^{-8}, whereas our methods give with machine-precision computations 0.294014228 pm 6.77 cdot 10^{-7}. For our numerical searches, we benchmark the Reinforcement Learning Soft Actor-Critic algorithm against an Interior Point Method algorithm (IPOPT) and comment on the merits of each algorithm.

Learning self-supervised representations that are invariant and equivariant to transformations is crucial for advancing beyond traditional visual classification tasks. However, many methods rely on predictor architectures to encode equivariance, despite evidence that architectural choices, such as capsule networks, inherently excel at learning interpretable pose-aware representations. To explore this, we introduce EquiCaps (Equivariant Capsule Network), a capsule-based approach to pose-aware self-supervision that eliminates the need for a specialised predictor for enforcing equivariance. Instead, we leverage the intrinsic pose-awareness capabilities of capsules to improve performance in pose estimation tasks. To further challenge our assumptions, we increase task complexity via multi-geometric transformations to enable a more thorough evaluation of invariance and equivariance by introducing 3DIEBench-T, an extension of a 3D object-rendering benchmark dataset. Empirical results demonstrate that EquiCaps outperforms prior state-of-the-art equivariant methods on rotation prediction, achieving a supervised-level R^2 of 0.78 on the 3DIEBench rotation prediction benchmark and improving upon SIE and CapsIE by 0.05 and 0.04 R^2, respectively. Moreover, in contrast to non-capsule-based equivariant approaches, EquiCaps maintains robust equivariant performance under combined geometric transformations, underscoring its generalisation capabilities and the promise of predictor-free capsule architectures.

Human body trajectories are a salient cue to identify actions in the video. Such body trajectories are mainly conveyed by hands and face across consecutive frames in sign language. However, current methods in continuous sign language recognition (CSLR) usually process frames independently, thus failing to capture cross-frame trajectories to effectively identify a sign. To handle this limitation, we propose correlation network (CorrNet) to explicitly capture and leverage body trajectories across frames to identify signs. In specific, a correlation module is first proposed to dynamically compute correlation maps between the current frame and adjacent frames to identify trajectories of all spatial patches. An identification module is then presented to dynamically emphasize the body trajectories within these correlation maps. As a result, the generated features are able to gain an overview of local temporal movements to identify a sign. Thanks to its special attention on body trajectories, CorrNet achieves new state-of-the-art accuracy on four large-scale datasets, i.e., PHOENIX14, PHOENIX14-T, CSL-Daily, and CSL. A comprehensive comparison with previous spatial-temporal reasoning methods verifies the effectiveness of CorrNet. Visualizations demonstrate the effects of CorrNet on emphasizing human body trajectories across adjacent frames.

The growing awareness of safety concerns in large language models (LLMs) has sparked considerable interest in the evaluation of safety within current research endeavors. This study investigates an interesting issue pertaining to the evaluation of LLMs, namely the substantial discrepancy in performance between multiple-choice questions and open-ended questions. Inspired by research on jailbreak attack patterns, we argue this is caused by mismatched generalization. That is, the LLM does not have a comprehensive understanding of the complex concept of safety. Instead, it only remembers what to answer for open-ended safety questions, which makes it unable to solve other forms of safety tests. We refer to this phenomenon as fake alignment and construct a comparative benchmark to empirically verify its existence in LLMs. Such fake alignment renders previous evaluation protocols unreliable. To address this, we introduce the Fake alIgNment Evaluation (FINE) framework and two novel metrics--Consistency Score (CS) and Consistent Safety Score (CSS), which jointly assess two complementary forms of evaluation to quantify fake alignment and obtain corrected performance estimates. Applying FINE to 14 widely-used LLMs reveals several models with purported safety are poorly aligned in practice. Our work highlights potential limitations in prevailing alignment methodologies.

In the presence of noisy labels, designing robust loss functions is critical for securing the generalization performance of deep neural networks. Cross Entropy (CE) loss has been shown to be not robust to noisy labels due to its unboundedness. To alleviate this issue, existing works typically design specialized robust losses with the symmetric condition, which usually lead to the underfitting issue. In this paper, our key idea is to induce a loss bound at the logit level, thus universally enhancing the noise robustness of existing losses. Specifically, we propose logit clipping (LogitClip), which clamps the norm of the logit vector to ensure that it is upper bounded by a constant. In this manner, CE loss equipped with our LogitClip method is effectively bounded, mitigating the overfitting to examples with noisy labels. Moreover, we present theoretical analyses to certify the noise-tolerant ability of LogitClip. Extensive experiments show that LogitClip not only significantly improves the noise robustness of CE loss, but also broadly enhances the generalization performance of popular robust losses.

The rapid advancement in large language models (LLMs) comes with a significant increase in their parameter size, presenting challenges for adaptation and fine-tuning. Parameter-efficient fine-tuning (PEFT) methods are widely used to adapt LLMs for downstream tasks efficiently. In this paper, we propose Singular Values and Orthonormal Regularized Singular Vectors Adaptation, or SORSA, a novel PEFT method. We introduce a method to analyze the variation of the parameters by performing singular value decomposition (SVD) and discuss and analyze SORSA's superiority in minimizing the alteration in the SVD aspect. Each SORSA adapter consists of two main parts: trainable principal singular weights W_p = U_p Sigma_p V^top_p, and frozen residual weights W_r = U_r Sigma_r V^top_r. These parts are initialized by performing SVD on pre-trained weights. Moreover, we implement and analyze an orthonormal regularizer, which could effectively transfer the scaling information into Sigma_p and ultimately allows the training process to be more efficient. SORSA adapters could be merged during inference, thus eliminating any inference latency. After all, SORSA shows a faster convergence than PiSSA and LoRA in our experiments. On the MATH benchmark, Llama 2 7B adapted using SORSA achieved 10.36% accuracy, outperforming LoRA (5.50%), Full FT (7.22%), and PiSSA (7.44%). On the GSM-8K benchmark, SORSA achieved 56.03% accuracy, surpassing LoRA (42.30%), Full FT (49.05%), and PiSSA (53.07%). We conclude that SORSA offers a new perspective on parameter-efficient fine-tuning, demonstrating remarkable performance. The code is available at https://github.com/Gunale0926/SORSA.

As the parameters of LLMs expand, the computational cost of fine-tuning the entire model becomes prohibitive. To address this challenge, we introduce a PEFT method, Principal Singular values and Singular vectors Adaptation (PiSSA), which optimizes a significantly reduced parameter space while achieving or surpassing the performance of full-parameter fine-tuning. PiSSA is inspired by Intrinsic SAID, which suggests that pre-trained, over-parametrized models inhabit a space of low intrinsic dimension. Consequently, PiSSA represents a matrix W within the model by the product of two trainable matrices A and B, plus a residual matrix W^{res} for error correction. SVD is employed to factorize W, and the principal singular values and vectors of W are utilized to initialize A and B. The residual singular values and vectors initialize the residual matrix W^{res}, which keeps frozen during fine-tuning. Notably, PiSSA shares the same architecture with LoRA. However, LoRA approximates Delta W through the product of two matrices, A, initialized with Gaussian noise, and B, initialized with zeros, while PiSSA initializes A and B with principal singular values and vectors of the original matrix W. PiSSA can better approximate the outcomes of full-parameter fine-tuning at the beginning by changing the essential parts while freezing the "noisy" parts. In comparison, LoRA freezes the original matrix and updates the "noise". This distinction enables PiSSA to convergence much faster than LoRA and also achieve better performance in the end. Due to the same architecture, PiSSA inherits many of LoRA's advantages, such as parameter efficiency and compatibility with quantization. Leveraging a fast SVD method, the initialization of PiSSA takes only a few seconds, inducing negligible cost of switching LoRA to PiSSA.

The exponential growth in numbers of parameters of neural networks over the past years has been accompanied by an increase in performance across several fields. However, due to their sheer size, the networks not only became difficult to interpret but also problematic to train and use in real-world applications, since hardware requirements increased accordingly. Tackling both issues, we present a novel approach that either drops a neural network's initial weights or inverts their respective sign. Put simply, a network is trained by weight selection and inversion without changing their absolute values. Our contribution extends previous work on masking by additionally sign-inverting the initial weights and follows the findings of the Lottery Ticket Hypothesis. Through this extension and adaptations of initialization methods, we achieve a pruning rate of up to 99%, while still matching or exceeding the performance of various baseline and previous models. Our approach has two main advantages. First, and most notable, signed Supermask models drastically simplify a model's structure, while still performing well on given tasks. Second, by reducing the neural network to its very foundation, we gain insights into which weights matter for performance. The code is available on GitHub.

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N{+}D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D{=}1 and to diffusion models when D{to}infty. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D{to} infty) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64{times}64 datasets, with FID scores of 1.91/2.43 when D{=}2048/128. In class-conditional setting, D{=}2048 yields current state-of-the-art FID of 1.74 on CIFAR-10. In addition, we demonstrate that models with smaller D exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp

The ability to computationally generate novel yet physically foldable protein structures could lead to new biological discoveries and new treatments targeting yet incurable diseases. Despite recent advances in protein structure prediction, directly generating diverse, novel protein structures from neural networks remains difficult. In this work, we present a new diffusion-based generative model that designs protein backbone structures via a procedure that mirrors the native folding process. We describe protein backbone structure as a series of consecutive angles capturing the relative orientation of the constituent amino acid residues, and generate new structures by denoising from a random, unfolded state towards a stable folded structure. Not only does this mirror how proteins biologically twist into energetically favorable conformations, the inherent shift and rotational invariance of this representation crucially alleviates the need for complex equivariant networks. We train a denoising diffusion probabilistic model with a simple transformer backbone and demonstrate that our resulting model unconditionally generates highly realistic protein structures with complexity and structural patterns akin to those of naturally-occurring proteins. As a useful resource, we release the first open-source codebase and trained models for protein structure diffusion.

Antibodies comprise the most versatile class of binding molecules, with numerous applications in biomedicine. Computational design of antibodies involves generating novel and diverse sequences, while maintaining structural consistency. Unique to antibodies, designing the complementarity-determining region (CDR), which determines the antigen binding affinity and specificity, creates its own unique challenges. Recent deep learning models have shown impressive results, however the limited number of known antibody sequence/structure pairs frequently leads to degraded performance, particularly lacking diversity in the generated sequences. In our work we address this challenge by leveraging Model Reprogramming (MR), which repurposes pretrained models on a source language to adapt to the tasks that are in a different language and have scarce data - where it may be difficult to train a high-performing model from scratch or effectively fine-tune an existing pre-trained model on the specific task. Specifically, we introduce ReprogBert in which a pretrained English language model is repurposed for protein sequence infilling - thus considers cross-language adaptation using less data. Results on antibody design benchmarks show that our model on low-resourced antibody sequence dataset provides highly diverse CDR sequences, up to more than a two-fold increase of diversity over the baselines, without losing structural integrity and naturalness. The generated sequences also demonstrate enhanced antigen binding specificity and virus neutralization ability. Code is available at https://github.com/IBM/ReprogBERT

Attribution methods can provide powerful insights into the reasons for a classifier's decision. We argue that a key desideratum of an explanation method is its robustness to input hyperparameters which are often randomly set or empirically tuned. High sensitivity to arbitrary hyperparameter choices does not only impede reproducibility but also questions the correctness of an explanation and impairs the trust of end-users. In this paper, we provide a thorough empirical study on the sensitivity of existing attribution methods. We found an alarming trend that many methods are highly sensitive to changes in their common hyperparameters e.g. even changing a random seed can yield a different explanation! Interestingly, such sensitivity is not reflected in the average explanation accuracy scores over the dataset as commonly reported in the literature. In addition, explanations generated for robust classifiers (i.e. which are trained to be invariant to pixel-wise perturbations) are surprisingly more robust than those generated for regular classifiers.

Although large language models (LLMs) achieve effective safety alignment at the time of release, they still face various safety challenges. A key issue is that fine-tuning often compromises the safety alignment of LLMs. To address this issue, we propose a method named IRR (Identify, Remove, and Recalibrate for Safety Realignment) that performs safety realignment for LLMs. The core of IRR is to identify and remove unsafe delta parameters from the fine-tuned models, while recalibrating the retained ones. We evaluate the effectiveness of IRR across various datasets, including both full fine-tuning and LoRA methods. Our results demonstrate that IRR significantly enhances the safety performance of fine-tuned models on safety benchmarks, such as harmful queries and jailbreak attacks, while maintaining their performance on downstream tasks. The source code is available at: https://anonymous.4open.science/r/IRR-BD4F.

Learning compatible representations enables the interchangeable use of semantic features as models are updated over time. This is particularly relevant in search and retrieval systems where it is crucial to avoid reprocessing of the gallery images with the updated model. While recent research has shown promising empirical evidence, there is still a lack of comprehensive theoretical understanding about learning compatible representations. In this paper, we demonstrate that the stationary representations learned by the d-Simplex fixed classifier optimally approximate compatibility representation according to the two inequality constraints of its formal definition. This not only establishes a solid foundation for future works in this line of research but also presents implications that can be exploited in practical learning scenarios. An exemplary application is the now-standard practice of downloading and fine-tuning new pre-trained models. Specifically, we show the strengths and critical issues of stationary representations in the case in which a model undergoing sequential fine-tuning is asynchronously replaced by downloading a better-performing model pre-trained elsewhere. Such a representation enables seamless delivery of retrieval service (i.e., no reprocessing of gallery images) and offers improved performance without operational disruptions during model replacement. Code available at: https://github.com/miccunifi/iamcl2r.

Leading language model (LM) providers like OpenAI and Google offer fine-tuning APIs that allow customers to adapt LMs for specific use cases. To prevent misuse, these LM providers implement filtering mechanisms to block harmful fine-tuning data. Consequently, adversaries seeking to produce unsafe LMs via these APIs must craft adversarial training data that are not identifiably harmful. We make three contributions in this context: 1. We show that many existing attacks that use harmless data to create unsafe LMs rely on eliminating model refusals in the first few tokens of their responses. 2. We show that such prior attacks can be blocked by a simple defense that pre-fills the first few tokens from an aligned model before letting the fine-tuned model fill in the rest. 3. We describe a new data-poisoning attack, ``No, Of course I Can Execute'' (NOICE), which exploits an LM's formulaic refusal mechanism to elicit harmful responses. By training an LM to refuse benign requests on the basis of safety before fulfilling those requests regardless, we are able to jailbreak several open-source models and a closed-source model (GPT-4o). We show an attack success rate (ASR) of 57% against GPT-4o; our attack earned a Bug Bounty from OpenAI. Against open-source models protected by simple defenses, we improve ASRs by an average of 3.25 times compared to the best performing previous attacks that use only harmless data. NOICE demonstrates the exploitability of repetitive refusal mechanisms and broadens understanding of the threats closed-source models face from harmless data.

We study the domain adaptation problem with label shift in this work. Under the label shift context, the marginal distribution of the label varies across the training and testing datasets, while the conditional distribution of features given the label is the same. Traditional label shift adaptation methods either suffer from large estimation errors or require cumbersome post-prediction calibrations. To address these issues, we first propose a moment-matching framework for adapting the label shift based on the geometry of the influence function. Under such a framework, we propose a novel method named Efficient Label Shift Adaptation (ELSA), in which the adaptation weights can be estimated by solving linear systems. Theoretically, the ELSA estimator is n-consistent (n is the sample size of the source data) and asymptotically normal. Empirically, we show that ELSA can achieve state-of-the-art estimation performances without post-prediction calibrations, thus, gaining computational efficiency.

We propose Riemannian Flow Matching (RFM), a simple yet powerful framework for training continuous normalizing flows on manifolds. Existing methods for generative modeling on manifolds either require expensive simulation, are inherently unable to scale to high dimensions, or use approximations for limiting quantities that result in biased training objectives. Riemannian Flow Matching bypasses these limitations and offers several advantages over previous approaches: it is simulation-free on simple geometries, does not require divergence computation, and computes its target vector field in closed-form. The key ingredient behind RFM is the construction of a relatively simple premetric for defining target vector fields, which encompasses the existing Euclidean case. To extend to general geometries, we rely on the use of spectral decompositions to efficiently compute premetrics on the fly. Our method achieves state-of-the-art performance on many real-world non-Euclidean datasets, and we demonstrate tractable training on general geometries, including triangular meshes with highly non-trivial curvature and boundaries.

Certification for machine learning is proving that no adversarial sample can evade a model within a range under certain conditions, a necessity for safety-critical domains. Common certification methods for segmentation use a flat set of fine-grained classes, leading to high abstain rates due to model uncertainty across many classes. We propose a novel, more practical setting, which certifies pixels within a multi-level hierarchy, and adaptively relaxes the certification to a coarser level for unstable components classic methods would abstain from, effectively lowering the abstain rate whilst providing more certified semantically meaningful information. We mathematically formulate the problem setup, introduce an adaptive hierarchical certification algorithm and prove the correctness of its guarantees. Since certified accuracy does not take the loss of information into account for coarser classes, we introduce the Certified Information Gain (CIG) metric, which is proportional to the class granularity level. Our extensive experiments on the datasets Cityscapes, PASCAL-Context, ACDC and COCO-Stuff demonstrate that our adaptive algorithm achieves a higher CIG and lower abstain rate compared to the current state-of-the-art certification method. Our code can be found here: https://github.com/AlaaAnani/adaptive-certify.

Sign languages are dynamic visual languages that involve hand gestures, in combination with non manual elements such as facial expressions. While video recordings of sign language are commonly used for education and documentation, the dynamic nature of signs can make it challenging to study them in detail, especially for new learners and educators. This work aims to convert sign language video footage into static illustrations, which serve as an additional educational resource to complement video content. This process is usually done by an artist, and is therefore quite costly. We propose a method that illustrates sign language videos by leveraging generative models' ability to understand both the semantic and geometric aspects of images. Our approach focuses on transferring a sketch like illustration style to video footage of sign language, combining the start and end frames of a sign into a single illustration, and using arrows to highlight the hand's direction and motion. While many style transfer methods address domain adaptation at varying levels of abstraction, applying a sketch like style to sign languages, especially for hand gestures and facial expressions, poses a significant challenge. To tackle this, we intervene in the denoising process of a diffusion model, injecting style as keys and values into high resolution attention layers, and fusing geometric information from the image and edges as queries. For the final illustration, we use the attention mechanism to combine the attention weights from both the start and end illustrations, resulting in a soft combination. Our method offers a cost effective solution for generating sign language illustrations at inference time, addressing the lack of such resources in educational materials.

Equivariant neural networks have shown improved performance, expressiveness and sample complexity on symmetrical domains. But for some specific symmetries, representations, and choice of coordinates, the most common point-wise activations, such as ReLU, are not equivariant, hence they cannot be employed in the design of equivariant neural networks. The theorem we present in this paper describes all possible combinations of finite-dimensional representations, choice of coordinates and point-wise activations to obtain an exactly equivariant layer, generalizing and strengthening existing characterizations. Notable cases of practical relevance are discussed as corollaries. Indeed, we prove that rotation-equivariant networks can only be invariant, as it happens for any network which is equivariant with respect to connected compact groups. Then, we discuss implications of our findings when applied to important instances of exactly equivariant networks. First, we completely characterize permutation equivariant networks such as Invariant Graph Networks with point-wise nonlinearities and their geometric counterparts, highlighting a plethora of models whose expressive power and performance are still unknown. Second, we show that feature spaces of disentangled steerable convolutional neural networks are trivial representations.

The safety alignment of large language models (LLMs) remains vulnerable, as their initial behavior can be easily jailbroken by even relatively simple attacks. Since infilling a fixed template between the input instruction and initial model output is a common practice for existing LLMs, we hypothesize that this template is a key factor behind their vulnerabilities: LLMs' safety-related decision-making overly relies on the aggregated information from the template region, which largely influences these models' safety behavior. We refer to this issue as template-anchored safety alignment. In this paper, we conduct extensive experiments and verify that template-anchored safety alignment is widespread across various aligned LLMs. Our mechanistic analyses demonstrate how it leads to models' susceptibility when encountering inference-time jailbreak attacks. Furthermore, we show that detaching safety mechanisms from the template region is promising in mitigating vulnerabilities to jailbreak attacks. We encourage future research to develop more robust safety alignment techniques that reduce reliance on the template region.

Recent advancements in subject-driven image generation have led to zero-shot generation, yet precise selection and focus on crucial subject representations remain challenging. Addressing this, we introduce the SSR-Encoder, a novel architecture designed for selectively capturing any subject from single or multiple reference images. It responds to various query modalities including text and masks, without necessitating test-time fine-tuning. The SSR-Encoder combines a Token-to-Patch Aligner that aligns query inputs with image patches and a Detail-Preserving Subject Encoder for extracting and preserving fine features of the subjects, thereby generating subject embeddings. These embeddings, used in conjunction with original text embeddings, condition the generation process. Characterized by its model generalizability and efficiency, the SSR-Encoder adapts to a range of custom models and control modules. Enhanced by the Embedding Consistency Regularization Loss for improved training, our extensive experiments demonstrate its effectiveness in versatile and high-quality image generation, indicating its broad applicability. Project page: https://ssr-encoder.github.io

Although facial landmark detection (FLD) has gained significant progress, existing FLD methods still suffer from performance drops on partially non-visible faces, such as faces with occlusions or under extreme lighting conditions or poses. To address this issue, we introduce ORFormer, a novel transformer-based method that can detect non-visible regions and recover their missing features from visible parts. Specifically, ORFormer associates each image patch token with one additional learnable token called the messenger token. The messenger token aggregates features from all but its patch. This way, the consensus between a patch and other patches can be assessed by referring to the similarity between its regular and messenger embeddings, enabling non-visible region identification. Our method then recovers occluded patches with features aggregated by the messenger tokens. Leveraging the recovered features, ORFormer compiles high-quality heatmaps for the downstream FLD task. Extensive experiments show that our method generates heatmaps resilient to partial occlusions. By integrating the resultant heatmaps into existing FLD methods, our method performs favorably against the state of the arts on challenging datasets such as WFLW and COFW.

Accurate 3D shape abstraction from a single 2D image is a long-standing problem in computer vision and graphics. By leveraging a set of primitives to represent the target shape, recent methods have achieved promising results. However, these methods either use a relatively large number of primitives or lack geometric flexibility due to the limited expressibility of the primitives. In this paper, we propose a novel bi-channel Transformer architecture, integrated with parameterized deformable models, termed DeFormer, to simultaneously estimate the global and local deformations of primitives. In this way, DeFormer can abstract complex object shapes while using a small number of primitives which offer a broader geometry coverage and finer details. Then, we introduce a force-driven dynamic fitting and a cycle-consistent re-projection loss to optimize the primitive parameters. Extensive experiments on ShapeNet across various settings show that DeFormer achieves better reconstruction accuracy over the state-of-the-art, and visualizes with consistent semantic correspondences for improved interpretability.

Randomized Smoothing (RS) has been proven a promising method for endowing an arbitrary image classifier with certified robustness. However, the substantial uncertainty inherent in the high-dimensional isotropic Gaussian noise imposes the curse of dimensionality on RS. Specifically, the upper bound of {ell_2} certified robustness radius provided by RS exhibits a diminishing trend with the expansion of the input dimension d, proportionally decreasing at a rate of 1/d. This paper explores the feasibility of providing {ell_2} certified robustness for high-dimensional input through the utilization of dual smoothing in the lower-dimensional space. The proposed Dual Randomized Smoothing (DRS) down-samples the input image into two sub-images and smooths the two sub-images in lower dimensions. Theoretically, we prove that DRS guarantees a tight {ell_2} certified robustness radius for the original input and reveal that DRS attains a superior upper bound on the {ell_2} robustness radius, which decreases proportionally at a rate of (1/sqrt m + 1/sqrt n ) with m+n=d. Extensive experiments demonstrate the generalizability and effectiveness of DRS, which exhibits a notable capability to integrate with established methodologies, yielding substantial improvements in both accuracy and {ell_2} certified robustness baselines of RS on the CIFAR-10 and ImageNet datasets. Code is available at https://github.com/xiasong0501/DRS.

Real-life applications of deep neural networks are hindered by their unsteady predictions when faced with noisy inputs and adversarial attacks. The certified radius in this context is a crucial indicator of the robustness of models. However how to design an efficient classifier with an associated certified radius? Randomized smoothing provides a promising framework by relying on noise injection into the inputs to obtain a smoothed and robust classifier. In this paper, we first show that the variance introduced by the Monte-Carlo sampling in the randomized smoothing procedure estimate closely interacts with two other important properties of the classifier, i.e. its Lipschitz constant and margin. More precisely, our work emphasizes the dual impact of the Lipschitz constant of the base classifier, on both the smoothed classifier and the empirical variance. To increase the certified robust radius, we introduce a different way to convert logits to probability vectors for the base classifier to leverage the variance-margin trade-off. We leverage the use of Bernstein's concentration inequality along with enhanced Lipschitz bounds for randomized smoothing. Experimental results show a significant improvement in certified accuracy compared to current state-of-the-art methods. Our novel certification procedure allows us to use pre-trained models with randomized smoothing, effectively improving the current certification radius in a zero-shot manner.

The two-stage object pose estimation paradigm first detects semantic keypoints on the image and then estimates the 6D pose by minimizing reprojection errors. Despite performing well on standard benchmarks, existing techniques offer no provable guarantees on the quality and uncertainty of the estimation. In this paper, we inject two fundamental changes, namely conformal keypoint detection and geometric uncertainty propagation, into the two-stage paradigm and propose the first pose estimator that endows an estimation with provable and computable worst-case error bounds. On one hand, conformal keypoint detection applies the statistical machinery of inductive conformal prediction to convert heuristic keypoint detections into circular or elliptical prediction sets that cover the groundtruth keypoints with a user-specified marginal probability (e.g., 90%). Geometric uncertainty propagation, on the other, propagates the geometric constraints on the keypoints to the 6D object pose, leading to a Pose UnceRtainty SEt (PURSE) that guarantees coverage of the groundtruth pose with the same probability. The PURSE, however, is a nonconvex set that does not directly lead to estimated poses and uncertainties. Therefore, we develop RANdom SAmple averaGing (RANSAG) to compute an average pose and apply semidefinite relaxation to upper bound the worst-case errors between the average pose and the groundtruth. On the LineMOD Occlusion dataset we demonstrate: (i) the PURSE covers the groundtruth with valid probabilities; (ii) the worst-case error bounds provide correct uncertainty quantification; and (iii) the average pose achieves better or similar accuracy as representative methods based on sparse keypoints.

The self-attention mechanism (SAM) is widely used in various fields of artificial intelligence and has successfully boosted the performance of different models. However, current explanations of this mechanism are mainly based on intuitions and experiences, while there still lacks direct modeling for how the SAM helps performance. To mitigate this issue, in this paper, based on the dynamical system perspective of the residual neural network, we first show that the intrinsic stiffness phenomenon (SP) in the high-precision solution of ordinary differential equations (ODEs) also widely exists in high-performance neural networks (NN). Thus the ability of NN to measure SP at the feature level is necessary to obtain high performance and is an important factor in the difficulty of training NN. Similar to the adaptive step-size method which is effective in solving stiff ODEs, we show that the SAM is also a stiffness-aware step size adaptor that can enhance the model's representational ability to measure intrinsic SP by refining the estimation of stiffness information and generating adaptive attention values, which provides a new understanding about why and how the SAM can benefit the model performance. This novel perspective can also explain the lottery ticket hypothesis in SAM, design new quantitative metrics of representational ability, and inspire a new theoretic-inspired approach, StepNet. Extensive experiments on several popular benchmarks demonstrate that StepNet can extract fine-grained stiffness information and measure SP accurately, leading to significant improvements in various visual tasks.

We generalize the class vectors found in neural networks to linear subspaces (i.e.~points in the Grassmann manifold) and show that the Grassmann Class Representation (GCR) enables the simultaneous improvement in accuracy and feature transferability. In GCR, each class is a subspace and the logit is defined as the norm of the projection of a feature onto the class subspace. We integrate Riemannian SGD into deep learning frameworks such that class subspaces in a Grassmannian are jointly optimized with the rest model parameters. Compared to the vector form, the representative capability of subspaces is more powerful. We show that on ImageNet-1K, the top-1 error of ResNet50-D, ResNeXt50, Swin-T and Deit3-S are reduced by 5.6%, 4.5%, 3.0% and 3.5%, respectively. Subspaces also provide freedom for features to vary and we observed that the intra-class feature variability grows when the subspace dimension increases. Consequently, we found the quality of GCR features is better for downstream tasks. For ResNet50-D, the average linear transfer accuracy across 6 datasets improves from 77.98% to 79.70% compared to the strong baseline of vanilla softmax. For Swin-T, it improves from 81.5% to 83.4% and for Deit3, it improves from 73.8% to 81.4%. With these encouraging results, we believe that more applications could benefit from the Grassmann class representation. Code is released at https://github.com/innerlee/GCR.

Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they enforce symmetries via the model architecture, which often reduces their expressivity, scalability and comprehensibility. In this paper, we introduce (1) a flexible framework relying on stochastic frame-averaging (SFA) to make any model E(3)-equivariant or invariant through data transformations. (2) FAENet: a simple, fast and expressive GNN, optimized for SFA, that processes geometric information without any symmetrypreserving design constraints. We prove the validity of our method theoretically and empirically demonstrate its superior accuracy and computational scalability in materials modeling on the OC20 dataset (S2EF, IS2RE) as well as common molecular modeling tasks (QM9, QM7-X). A package implementation is available at https://faenet.readthedocs.io.

Generating novel active molecules for a given protein is an extremely challenging task for generative models that requires an understanding of the complex physical interactions between the molecule and its environment. In this paper, we present a novel generative model, BindGPT which uses a conceptually simple but powerful approach to create 3D molecules within the protein's binding site. Our model produces molecular graphs and conformations jointly, eliminating the need for an extra graph reconstruction step. We pretrain BindGPT on a large-scale dataset and fine-tune it with reinforcement learning using scores from external simulation software. We demonstrate how a single pretrained language model can serve at the same time as a 3D molecular generative model, conformer generator conditioned on the molecular graph, and a pocket-conditioned 3D molecule generator. Notably, the model does not make any representational equivariance assumptions about the domain of generation. We show how such simple conceptual approach combined with pretraining and scaling can perform on par or better than the current best specialized diffusion models, language models, and graph neural networks while being two orders of magnitude cheaper to sample.

Equivariant Transformers such as Equiformer have demonstrated the efficacy of applying Transformers to the domain of 3D atomistic systems. However, they are still limited to small degrees of equivariant representations due to their computational complexity. In this paper, we investigate whether these architectures can scale well to higher degrees. Starting from Equiformer, we first replace SO(3) convolutions with eSCN convolutions to efficiently incorporate higher-degree tensors. Then, to better leverage the power of higher degrees, we propose three architectural improvements -- attention re-normalization, separable S^2 activation and separable layer normalization. Putting this all together, we propose EquiformerV2, which outperforms previous state-of-the-art methods on the large-scale OC20 dataset by up to 12% on forces, 4% on energies, offers better speed-accuracy trade-offs, and 2times reduction in DFT calculations needed for computing adsorption energies.

Neural networks often learn simple explanations that fit the majority of the data while memorizing exceptions that deviate from these explanations.This behavior leads to poor generalization when the learned explanations rely on spurious correlations. In this work, we formalize the interplay between memorization and generalization, showing that spurious correlations would particularly lead to poor generalization when are combined with memorization. Memorization can reduce training loss to zero, leaving no incentive to learn robust, generalizable patterns. To address this, we propose memorization-aware training (MAT), which uses held-out predictions as a signal of memorization to shift a model's logits. MAT encourages learning robust patterns invariant across distributions, improving generalization under distribution shifts.

Ensuring the safety of the Large Language Model (LLM) is critical, but currently used methods in most cases sacrifice the model performance to obtain increased safety or perform poorly on data outside of their adaptation distribution. We investigate existing methods for such generalization and find them insufficient. Surprisingly, while even plain LLMs recognize unsafe prompts, they may still generate unsafe responses. To avoid performance degradation and preserve safe performance, we advocate for a two-step framework, where we first identify unsafe prompts via a lightweight classifier, and apply a "safe" model only to such prompts. In particular, we explore the design of the safety detector in more detail, investigating the use of different classifier architectures and prompting techniques. Interestingly, we find that the final hidden state for the last token is enough to provide robust performance, minimizing false positives on benign data while performing well on malicious prompt detection. Additionally, we show that classifiers trained on the representations from different model layers perform comparably on the latest model layers, indicating that safety representation is present in the LLMs' hidden states at most model stages. Our work is a step towards efficient, representation-based safety mechanisms for LLMs.