Daily Papers

We introduce a novel neural network, SkyReconNet, which combines the expanded receptive fields of dilated convolutional layers along with standard convolutions, to capture both the global and local features for reconstructing the missing information in an image. We implement our network to inpaint the masked regions in a full-sky Cosmic Microwave Background (CMB) map. Inpainting CMB maps is a particularly formidable challenge when dealing with extensive and irregular masks, such as galactic masks which can obscure substantial fractions of the sky. The hybrid design of SkyReconNet leverages the strengths of standard and dilated convolutions to accurately predict CMB fluctuations in the masked regions, by effectively utilizing the information from surrounding unmasked areas. During training, the network optimizes its weights by minimizing a composite loss function that combines the Structural Similarity Index Measure (SSIM) and mean squared error (MSE). SSIM preserves the essential structural features of the CMB, ensuring an accurate and coherent reconstruction of the missing CMB fluctuations, while MSE minimizes the pixel-wise deviations, enhancing the overall accuracy of the predictions. The predicted CMB maps and their corresponding angular power spectra align closely with the targets, achieving the performance limited only by the fundamental uncertainty of cosmic variance. The network's generic architecture enables application to other physics-based challenges involving data with missing or defective pixels, systematic artefacts etc. Our results demonstrate its effectiveness in addressing the challenges posed by large irregular masks, offering a significant inpainting tool not only for CMB analyses but also for image-based experiments across disciplines where such data imperfections are prevalent.

Avatars are important to create interactive and immersive experiences in virtual worlds. One challenge in animating these characters to mimic a user's motion is that commercial AR/VR products consist only of a headset and controllers, providing very limited sensor data of the user's pose. Another challenge is that an avatar might have a different skeleton structure than a human and the mapping between them is unclear. In this work we address both of these challenges. We introduce a method to retarget motions in real-time from sparse human sensor data to characters of various morphologies. Our method uses reinforcement learning to train a policy to control characters in a physics simulator. We only require human motion capture data for training, without relying on artist-generated animations for each avatar. This allows us to use large motion capture datasets to train general policies that can track unseen users from real and sparse data in real-time. We demonstrate the feasibility of our approach on three characters with different skeleton structure: a dinosaur, a mouse-like creature and a human. We show that the avatar poses often match the user surprisingly well, despite having no sensor information of the lower body available. We discuss and ablate the important components in our framework, specifically the kinematic retargeting step, the imitation, contact and action reward as well as our asymmetric actor-critic observations. We further explore the robustness of our method in a variety of settings including unbalancing, dancing and sports motions.

Generating videos with realistic and physically plausible motion is one of the main recent challenges in computer vision. While diffusion models are achieving compelling results in image generation, video diffusion models are limited by heavy training and huge models, resulting in videos that are still biased to the training dataset. In this work we propose MotionCraft, a new zero-shot video generator to craft physics-based and realistic videos. MotionCraft is able to warp the noise latent space of an image diffusion model, such as Stable Diffusion, by applying an optical flow derived from a physics simulation. We show that warping the noise latent space results in coherent application of the desired motion while allowing the model to generate missing elements consistent with the scene evolution, which would otherwise result in artefacts or missing content if the flow was applied in the pixel space. We compare our method with the state-of-the-art Text2Video-Zero reporting qualitative and quantitative improvements, demonstrating the effectiveness of our approach to generate videos with finely-prescribed complex motion dynamics. Project page: https://mezzelfo.github.io/MotionCraft/

Autonomous wire harness assembly requires robots to manipulate complex branched cables with high precision and reliability. A key challenge in automating this process is predicting how these flexible and branched structures behave under manipulation. Without accurate predictions, it is difficult for robots to reliably plan or execute assembly operations. While existing research has made progress in modeling single-threaded Deformable Linear Objects (DLOs), extending these approaches to Branched Deformable Linear Objects (BDLOs) presents fundamental challenges. The junction points in BDLOs create complex force interactions and strain propagation patterns that cannot be adequately captured by simply connecting multiple single-DLO models. To address these challenges, this paper presents Differentiable discrete branched Elastic rods for modeling Furcated DLOs in real-Time (DEFT), a novel framework that combines a differentiable physics-based model with a learning framework to: 1) accurately model BDLO dynamics, including dynamic propagation at junction points and grasping in the middle of a BDLO, 2) achieve efficient computation for real-time inference, and 3) enable planning to demonstrate dexterous BDLO manipulation. A comprehensive series of real-world experiments demonstrates DEFT's efficacy in terms of accuracy, computational speed, and generalizability compared to state-of-the-art alternatives. Project page:https://roahmlab.github.io/DEFT/.

This paper addresses the task of modeling Deformable Linear Objects (DLOs), such as ropes and cables, during dynamic motion over long time horizons. This task presents significant challenges due to the complex dynamics of DLOs. To address these challenges, this paper proposes differentiable Discrete Elastic Rods For deformable linear Objects with Real-time Modeling (DEFORM), a novel framework that combines a differentiable physics-based model with a learning framework to model DLOs accurately and in real-time. The performance of DEFORM is evaluated in an experimental setup involving two industrial robots and a variety of sensors. A comprehensive series of experiments demonstrate the efficacy of DEFORM in terms of accuracy, computational speed, and generalizability when compared to state-of-the-art alternatives. To further demonstrate the utility of DEFORM, this paper integrates it into a perception pipeline and illustrates its superior performance when compared to the state-of-the-art methods while tracking a DLO even in the presence of occlusions. Finally, this paper illustrates the superior performance of DEFORM when compared to state-of-the-art methods when it is applied to perform autonomous planning and control of DLOs. Project page: https://roahmlab.github.io/DEFORM/.

Solving parametric partial differential equations (PDEs) and associated PDE-based, inverse problems is a central task in engineering and physics, yet existing neural operator methods struggle with high-dimensional, discontinuous inputs and require large amounts of {\em labeled} training data. We propose the Deep Generative Neural Operator (DGNO), a physics-aware framework that addresses these challenges by leveraging a deep, generative, probabilistic model in combination with a set of lower-dimensional, latent variables that simultaneously encode PDE-inputs and PDE-outputs. This formulation can make use of unlabeled data and significantly improves inverse problem-solving, particularly for discontinuous or discrete-valued input functions. DGNO enforces physics constraints without labeled data by incorporating as virtual observables, weak-form residuals based on compactly supported radial basis functions (CSRBFs). These relax regularity constraints and eliminate higher-order derivatives from the objective function. We also introduce MultiONet, a novel neural operator architecture, which is a more expressive generalization of the popular DeepONet that significantly enhances the approximating power of the proposed model. These innovations make DGNO particularly effective for challenging forward and inverse, PDE-based problems, such as those involving multi-phase media. Numerical experiments demonstrate that DGNO achieves higher accuracy across multiple benchmarks while exhibiting robustness to noise and strong generalization to out-of-distribution cases. Its adaptability, and the ability to handle sparse, noisy data while providing probabilistic estimates, make DGNO a powerful tool for scientific and engineering applications.

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

Driven by advancements in sensing and computing, deep reinforcement learning (DRL)-based methods have demonstrated significant potential in effectively tackling distribution system restoration (DSR) challenges under uncertain operational scenarios. However, the data-intensive nature of DRL poses obstacles in achieving satisfactory DSR solutions for large-scale, complex distribution systems. Inspired by the transformative impact of emerging foundation models, including large language models (LLMs), across various domains, this paper explores an innovative approach harnessing LLMs' powerful computing capabilities to address scalability challenges inherent in conventional DRL methods for solving DSR. To our knowledge, this study represents the first exploration of foundation models, including LLMs, in revolutionizing conventional DRL applications in power system operations. Our contributions are twofold: 1) introducing a novel LLM-powered Physics-Informed Decision Transformer (PIDT) framework that leverages LLMs to transform conventional DRL methods for DSR operations, and 2) conducting comparative studies to assess the performance of the proposed LLM-powered PIDT framework at its initial development stage for solving DSR problems. While our primary focus in this paper is on DSR operations, the proposed PIDT framework can be generalized to optimize sequential decision-making across various power system operations.

Interpretability in machine learning (ML) is crucial for high stakes decisions and troubleshooting. In this work, we provide fundamental principles for interpretable ML, and dispel common misunderstandings that dilute the importance of this crucial topic. We also identify 10 technical challenge areas in interpretable machine learning and provide history and background on each problem. Some of these problems are classically important, and some are recent problems that have arisen in the last few years. These problems are: (1) Optimizing sparse logical models such as decision trees; (2) Optimization of scoring systems; (3) Placing constraints into generalized additive models to encourage sparsity and better interpretability; (4) Modern case-based reasoning, including neural networks and matching for causal inference; (5) Complete supervised disentanglement of neural networks; (6) Complete or even partial unsupervised disentanglement of neural networks; (7) Dimensionality reduction for data visualization; (8) Machine learning models that can incorporate physics and other generative or causal constraints; (9) Characterization of the "Rashomon set" of good models; and (10) Interpretable reinforcement learning. This survey is suitable as a starting point for statisticians and computer scientists interested in working in interpretable machine learning.

We study the problem of few-shot physically-aware articulated mesh generation. By observing an articulated object dataset containing only a few examples, we wish to learn a model that can generate diverse meshes with high visual fidelity and physical validity. Previous mesh generative models either have difficulties in depicting a diverse data space from only a few examples or fail to ensure physical validity of their samples. Regarding the above challenges, we propose two key innovations, including 1) a hierarchical mesh deformation-based generative model based upon the divide-and-conquer philosophy to alleviate the few-shot challenge by borrowing transferrable deformation patterns from large scale rigid meshes and 2) a physics-aware deformation correction scheme to encourage physically plausible generations. We conduct extensive experiments on 6 articulated categories to demonstrate the superiority of our method in generating articulated meshes with better diversity, higher visual fidelity, and better physical validity over previous methods in the few-shot setting. Further, we validate solid contributions of our two innovations in the ablation study. Project page with code is available at https://meowuu7.github.io/few-arti-obj-gen.

Scene representations using 3D Gaussian primitives have produced excellent results in modeling the appearance of static and dynamic 3D scenes. Many graphics applications, however, demand the ability to manipulate both the appearance and the physical properties of objects. We introduce Feature Splatting, an approach that unifies physics-based dynamic scene synthesis with rich semantics from vision language foundation models that are grounded by natural language. Our first contribution is a way to distill high-quality, object-centric vision-language features into 3D Gaussians, that enables semi-automatic scene decomposition using text queries. Our second contribution is a way to synthesize physics-based dynamics from an otherwise static scene using a particle-based simulator, in which material properties are assigned automatically via text queries. We ablate key techniques used in this pipeline, to illustrate the challenge and opportunities in using feature-carrying 3D Gaussians as a unified format for appearance, geometry, material properties and semantics grounded on natural language. Project website: https://feature-splatting.github.io/

Realistic object interactions are crucial for creating immersive virtual experiences, yet synthesizing realistic 3D object dynamics in response to novel interactions remains a significant challenge. Unlike unconditional or text-conditioned dynamics generation, action-conditioned dynamics requires perceiving the physical material properties of objects and grounding the 3D motion prediction on these properties, such as object stiffness. However, estimating physical material properties is an open problem due to the lack of material ground-truth data, as measuring these properties for real objects is highly difficult. We present PhysDreamer, a physics-based approach that endows static 3D objects with interactive dynamics by leveraging the object dynamics priors learned by video generation models. By distilling these priors, PhysDreamer enables the synthesis of realistic object responses to novel interactions, such as external forces or agent manipulations. We demonstrate our approach on diverse examples of elastic objects and evaluate the realism of the synthesized interactions through a user study. PhysDreamer takes a step towards more engaging and realistic virtual experiences by enabling static 3D objects to dynamically respond to interactive stimuli in a physically plausible manner. See our project page at https://physdreamer.github.io/.

This paper presents a learning-based method for transparent surface estimation from a single view polarization image. Existing shape from polarization(SfP) methods have the difficulty in estimating transparent shape since the inherent transmission interference heavily reduces the reliability of physics-based prior. To address this challenge, we propose the concept of physics-based prior, which is inspired by the characteristic that the transmission component in the polarization image has more noise than reflection. The confidence is used to determine the contribution of the interfered physics-based prior. Then, we build a network(TransSfP) with multi-branch architecture to avoid the destruction of relationships between different hierarchical inputs. To train and test our method, we construct a dataset for transparent shape from polarization with paired polarization images and ground-truth normal maps. Extensive experiments and comparisons demonstrate the superior accuracy of our method.

Advancements in space telescopes have opened new avenues for gathering vast amounts of data on exoplanet atmosphere spectra. However, accurately extracting chemical and physical properties from these spectra poses significant challenges due to the non-linear nature of the underlying physics. This paper presents novel machine learning models developed by the AstroAI team for the Ariel Data Challenge 2023, where one of the models secured the top position among 293 competitors. Leveraging Normalizing Flows, our models predict the posterior probability distribution of atmospheric parameters under different atmospheric assumptions. Moreover, we introduce an alternative model that exhibits higher performance potential than the winning model, despite scoring lower in the challenge. These findings highlight the need to reevaluate the evaluation metric and prompt further exploration of more efficient and accurate approaches for exoplanet atmosphere spectra analysis. Finally, we present recommendations to enhance the challenge and models, providing valuable insights for future applications on real observational data. These advancements pave the way for more effective and timely analysis of exoplanet atmospheric properties, advancing our understanding of these distant worlds.

Novel machine learning methods for tabular data generation are often developed on small datasets which do not match the scale required for scientific applications. We investigate a recent proposal to use XGBoost as the function approximator in diffusion and flow-matching models on tabular data, which proved to be extremely memory intensive, even on tiny datasets. In this work, we conduct a critical analysis of the existing implementation from an engineering perspective, and show that these limitations are not fundamental to the method; with better implementation it can be scaled to datasets 370x larger than previously used. Our efficient implementation also unlocks scaling models to much larger sizes which we show directly leads to improved performance on benchmark tasks. We also propose algorithmic improvements that can further benefit resource usage and model performance, including multi-output trees which are well-suited to generative modeling. Finally, we present results on large-scale scientific datasets derived from experimental particle physics as part of the Fast Calorimeter Simulation Challenge. Code is available at https://github.com/layer6ai-labs/calo-forest.

Large language models demonstrate remarkable capabilities across various domains, especially mathematics and logic reasoning. However, current evaluations overlook physics-based reasoning - a complex task requiring physics theorems and constraints. We present PhysReason, a 1,200-problem benchmark comprising knowledge-based (25%) and reasoning-based (75%) problems, where the latter are divided into three difficulty levels (easy, medium, hard). Notably, problems require an average of 8.1 solution steps, with hard requiring 15.6, reflecting the complexity of physics-based reasoning. We propose the Physics Solution Auto Scoring Framework, incorporating efficient answer-level and comprehensive step-level evaluations. Top-performing models like Deepseek-R1, Gemini-2.0-Flash-Thinking, and o3-mini-high achieve less than 60% on answer-level evaluation, with performance dropping from knowledge questions (75.11%) to hard problems (31.95%). Through step-level evaluation, we identified four key bottlenecks: Physics Theorem Application, Physics Process Understanding, Calculation, and Physics Condition Analysis. These findings position PhysReason as a novel and comprehensive benchmark for evaluating physics-based reasoning capabilities in large language models. Our code and data will be published at https:/dxzxy12138.github.io/PhysReason.

We introduce a benchmark to evaluate the capability of AI to solve problems in theoretical physics, focusing on high-energy theory and cosmology. The first iteration of our benchmark consists of 57 problems of varying difficulty, from undergraduate to research level. These problems are novel in the sense that they do not come from public problem collections. We evaluate our data set on various open and closed language models, including o3-mini, o1, DeepSeek-R1, GPT-4o and versions of Llama and Qwen. While we find impressive progress in model performance with the most recent models, our research-level difficulty problems are mostly unsolved. We address challenges of auto-verifiability and grading, and discuss common failure modes. While currently state-of-the art models are still of limited use for researchers, our results show that AI assisted theoretical physics research may become possible in the near future. We discuss the main obstacles towards this goal and possible strategies to overcome them. The public problems and solutions, results for various models, and updates to the data set and score distribution, are available on the website of the dataset tpbench.org.

Enhancing the visibility in extreme low-light environments is a challenging task. Under nearly lightless condition, existing image denoising methods could easily break down due to significantly low SNR. In this paper, we systematically study the noise statistics in the imaging pipeline of CMOS photosensors, and formulate a comprehensive noise model that can accurately characterize the real noise structures. Our novel model considers the noise sources caused by digital camera electronics which are largely overlooked by existing methods yet have significant influence on raw measurement in the dark. It provides a way to decouple the intricate noise structure into different statistical distributions with physical interpretations. Moreover, our noise model can be used to synthesize realistic training data for learning-based low-light denoising algorithms. In this regard, although promising results have been shown recently with deep convolutional neural networks, the success heavily depends on abundant noisy clean image pairs for training, which are tremendously difficult to obtain in practice. Generalizing their trained models to images from new devices is also problematic. Extensive experiments on multiple low-light denoising datasets -- including a newly collected one in this work covering various devices -- show that a deep neural network trained with our proposed noise formation model can reach surprisingly-high accuracy. The results are on par with or sometimes even outperform training with paired real data, opening a new door to real-world extreme low-light photography.

We present a novel approach to synthesize dexterous motions for physically simulated hands in tasks that require coordination between the control of two hands with high temporal precision. Instead of directly learning a joint policy to control two hands, our approach performs bimanual control through cooperative learning where each hand is treated as an individual agent. The individual policies for each hand are first trained separately, and then synchronized through latent space manipulation in a centralized environment to serve as a joint policy for two-hand control. By doing so, we avoid directly performing policy learning in the joint state-action space of two hands with higher dimensions, greatly improving the overall training efficiency. We demonstrate the effectiveness of our proposed approach in the challenging guitar-playing task. The virtual guitarist trained by our approach can synthesize motions from unstructured reference data of general guitar-playing practice motions, and accurately play diverse rhythms with complex chord pressing and string picking patterns based on the input guitar tabs that do not exist in the references. Along with this paper, we provide the motion capture data that we collected as the reference for policy training. Code is available at: https://pei-xu.github.io/guitar.

Accurate prediction of climate in the subseasonal-to-seasonal scale is crucial for disaster readiness, reduced economic risk, and improved policy-making amidst climate change. Yet, S2S prediction remains challenging due to the chaotic nature of the system. At present, existing benchmarks for weather and climate applications, tend to (1) have shorter forecasting range of up-to 14 days, (2) do not include a wide range of operational baseline forecasts, and (3) lack physics-based constraints for explainability. Thus, we propose ChaosBench, a large-scale, multi-channel, physics-based benchmark for S2S prediction. ChaosBench has over 460K frames of real-world observations and simulations, each with 60 variable-channels and spanning for up-to 45 years. We also propose several physics-based, in addition to vision-based metrics, that enables for a more physically-consistent model. Furthermore, we include a diverse set of physics-based forecasts from 4 national weather agencies as baselines to our data-driven counterpart. We establish two tasks that vary in complexity: full and sparse dynamics prediction. Our benchmark is one of the first to perform large-scale evaluation on existing models including PanguWeather, FourCastNetV2, GraphCast, and ClimaX, and finds methods originally developed for weather-scale applications fails on S2S task. We release our benchmark code and datasets at https://leap-stc.github.io/ChaosBench.

Physics-informed neural networks (PINNs) leverage neural-networks to find the solutions of partial differential equation (PDE)-constrained optimization problems with initial conditions and boundary conditions as soft constraints. These soft constraints are often considered to be the sources of the complexity in the training phase of PINNs. Here, we demonstrate that the challenge of training (i) persists even when the boundary conditions are strictly enforced, and (ii) is closely related to the Kolmogorov n-width associated with problems demonstrating transport, convection, traveling waves, or moving fronts. Given this realization, we describe the mechanism underlying the training schemes such as those used in eXtended PINNs (XPINN), curriculum regularization, and sequence-to-sequence learning. For an important category of PDEs, i.e., governed by non-linear convection-diffusion equation, we propose reformulating PINNs on a Lagrangian frame of reference, i.e., LPINNs, as a PDE-informed solution. A parallel architecture with two branches is proposed. One branch solves for the state variables on the characteristics, and the second branch solves for the low-dimensional characteristics curves. The proposed architecture conforms to the causality innate to the convection, and leverages the direction of travel of the information in the domain. Finally, we demonstrate that the loss landscapes of LPINNs are less sensitive to the so-called "complexity" of the problems, compared to those in the traditional PINNs in the Eulerian framework.

Numerical approximations of partial differential equations (PDEs) are routinely employed to formulate the solution of physics, engineering and mathematical problems involving functions of several variables, such as the propagation of heat or sound, fluid flow, elasticity, electrostatics, electrodynamics, and more. While this has led to solving many complex phenomena, there are some limitations. Conventional approaches such as Finite Element Methods (FEMs) and Finite Differential Methods (FDMs) require considerable time and are computationally expensive. In contrast, data driven machine learning-based methods such as neural networks provide a faster, fairly accurate alternative, and have certain advantages such as discretization invariance and resolution invariance. This article aims to provide a comprehensive insight into how data-driven approaches can complement conventional techniques to solve engineering and physics problems, while also noting some of the major pitfalls of machine learning-based approaches. Furthermore, we highlight, a novel and fast machine learning-based approach (~1000x) to learning the solution operator of a PDE operator learning. We will note how these new computational approaches can bring immense advantages in tackling many problems in fundamental and applied physics.

Brain tumor growth is unique to each glioma patient and extends beyond what is visible in imaging scans, infiltrating surrounding brain tissue. Understanding these hidden patient-specific progressions is essential for effective therapies. Current treatment plans for brain tumors, such as radiotherapy, typically involve delineating a uniform margin around the visible tumor on pre-treatment scans to target this invisible tumor growth. This "one size fits all" approach is derived from population studies and often fails to account for the nuances of individual patient conditions. We present the GliODIL framework, which infers the full spatial distribution of tumor cell concentration from available multi-modal imaging, leveraging a Fisher-Kolmogorov type physics model to describe tumor growth. This is achieved through the newly introduced method of Optimizing the Discrete Loss (ODIL), where both data and physics-based constraints are softly assimilated into the solution. Our test dataset comprises 152 glioblastoma patients with pre-treatment imaging and post-treatment follow-ups for tumor recurrence monitoring. By blending data-driven techniques with physics-based constraints, GliODIL enhances recurrence prediction in radiotherapy planning, challenging traditional uniform margins and strict adherence to the Fisher-Kolmogorov partial differential equation (PDE) model, which is adapted for complex cases.

We present ConDiff, a novel dataset for scientific machine learning. ConDiff focuses on the parametric diffusion equation with space dependent coefficients, a fundamental problem in many applications of partial differential equations (PDEs). The main novelty of the proposed dataset is that we consider discontinuous coefficients with high contrast. These coefficient functions are sampled from a selected set of distributions. This class of problems is not only of great academic interest, but is also the basis for describing various environmental and industrial problems. In this way, ConDiff shortens the gap with real-world problems while remaining fully synthetic and easy to use. ConDiff consists of a diverse set of diffusion equations with coefficients covering a wide range of contrast levels and heterogeneity with a measurable complexity metric for clearer comparison between different coefficient functions. We baseline ConDiff on standard deep learning models in the field of scientific machine learning. By providing a large number of problem instances, each with its own coefficient function and right-hand side, we hope to encourage the development of novel physics-based deep learning approaches, such as neural operators, ultimately driving progress towards more accurate and efficient solutions of complex PDE problems.

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

Classification algorithms have recently found applications in computational physics for the selection of numerical methods or models adapted to the environment and the state of the physical system. For such classification tasks, labeled training data come from numerical simulations and generally correspond to physical fields discretized on a mesh. Three challenging difficulties arise: the lack of training data, their high dimensionality, and the non-applicability of common data augmentation techniques to physics data. This article introduces two algorithms to address these issues, one for dimensionality reduction via feature selection, and one for data augmentation. These algorithms are combined with a wide variety of classifiers for their evaluation. When combined with a stacking ensemble made of six multilayer perceptrons and a ridge logistic regression, they enable reaching an accuracy of 90% on our classification problem for nonlinear structural mechanics.

We introduce Augmented Physics, a machine learning-integrated authoring tool designed for creating embedded interactive physics simulations from static textbook diagrams. Leveraging recent advancements in computer vision, such as Segment Anything and Multi-modal LLMs, our web-based system enables users to semi-automatically extract diagrams from physics textbooks and generate interactive simulations based on the extracted content. These interactive diagrams are seamlessly integrated into scanned textbook pages, facilitating interactive and personalized learning experiences across various physics concepts, such as optics, circuits, and kinematics. Drawing from an elicitation study with seven physics instructors, we explore four key augmentation strategies: 1) augmented experiments, 2) animated diagrams, 3) bi-directional binding, and 4) parameter visualization. We evaluate our system through technical evaluation, a usability study (N=12), and expert interviews (N=12). Study findings suggest that our system can facilitate more engaging and personalized learning experiences in physics education.

Model-free control strategies such as reinforcement learning have shown the ability to learn control strategies without requiring an accurate model or simulator of the world. While this is appealing due to the lack of modeling requirements, such methods can be sample inefficient, making them impractical in many real-world domains. On the other hand, model-based control techniques leveraging accurate simulators can circumvent these challenges and use a large amount of cheap simulation data to learn controllers that can effectively transfer to the real world. The challenge with such model-based techniques is the requirement for an extremely accurate simulation, requiring both the specification of appropriate simulation assets and physical parameters. This requires considerable human effort to design for every environment being considered. In this work, we propose a learning system that can leverage a small amount of real-world data to autonomously refine a simulation model and then plan an accurate control strategy that can be deployed in the real world. Our approach critically relies on utilizing an initial (possibly inaccurate) simulator to design effective exploration policies that, when deployed in the real world, collect high-quality data. We demonstrate the efficacy of this paradigm in identifying articulation, mass, and other physical parameters in several challenging robotic manipulation tasks, and illustrate that only a small amount of real-world data can allow for effective sim-to-real transfer. Project website at https://weirdlabuw.github.io/asid

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

AI video generation is undergoing a revolution, with quality and realism advancing rapidly. These advances have led to a passionate scientific debate: Do video models learn ``world models'' that discover laws of physics -- or, alternatively, are they merely sophisticated pixel predictors that achieve visual realism without understanding the physical principles of reality? We address this question by developing Physics-IQ, a comprehensive benchmark dataset that can only be solved by acquiring a deep understanding of various physical principles, like fluid dynamics, optics, solid mechanics, magnetism and thermodynamics. We find that across a range of current models (Sora, Runway, Pika, Lumiere, Stable Video Diffusion, and VideoPoet), physical understanding is severely limited, and unrelated to visual realism. At the same time, some test cases can already be successfully solved. This indicates that acquiring certain physical principles from observation alone may be possible, but significant challenges remain. While we expect rapid advances ahead, our work demonstrates that visual realism does not imply physical understanding. Our project page is at https://physics-iq.github.io; code at https://github.com/google-deepmind/physics-IQ-benchmark.

Large language models (LLMs) have demonstrated remarkable capabilities in solving complex reasoning tasks, particularly in mathematics. However, the domain of physics reasoning presents unique challenges that have received significantly less attention. Existing benchmarks often fall short in evaluating LLMs' abilities on the breadth and depth of undergraduate-level physics, underscoring the need for a comprehensive evaluation. To fill this gap, we introduce UGPhysics, a large-scale and comprehensive benchmark specifically designed to evaluate UnderGraduate-level Physics (UGPhysics) reasoning with LLMs. UGPhysics includes 5,520 undergraduate-level physics problems in both English and Chinese, covering 13 subjects with seven different answer types and four distinct physics reasoning skills, all rigorously screened for data leakage. Additionally, we develop a Model-Assistant Rule-based Judgment (MARJ) pipeline specifically tailored for assessing answer correctness of physics problems, ensuring accurate evaluation. Our evaluation of 31 leading LLMs shows that the highest overall accuracy, 49.8% (achieved by OpenAI-o1-mini), emphasizes the necessity for models with stronger physics reasoning skills, beyond math abilities. We hope UGPhysics, along with MARJ, will drive future advancements in AI for physics reasoning.

Large Language Models (LLMs) have demonstrated strong capabilities in text-based tasks but struggle with the complex reasoning required for physics problems, particularly in advanced arithmetic and conceptual understanding. While some research has explored ways to enhance LLMs in physics education using techniques such as prompt engineering and Retrieval Augmentation Generation (RAG), not enough effort has been made in addressing their limitations in physics reasoning. This paper presents a novel approach to improving LLM performance on physics questions using Reinforcement Learning with Human and Artificial Intelligence Feedback (RLHAIF). We evaluate several reinforcement learning methods, including Proximal Policy Optimization (PPO), Direct Preference Optimization (DPO), and Remax optimization. These methods are chosen to investigate RL policy performance with different settings on the PhyQA dataset, which includes challenging physics problems from high school textbooks. Our RLHAIF model, tested on leading LLMs like LLaMA2 and Mistral, achieved superior results, notably with the MISTRAL-PPO model, demonstrating marked improvements in reasoning and accuracy. It achieved high scores, with a 58.67 METEOR score and a 0.74 Reasoning score, making it a strong example for future physics reasoning research in this area.

We report a flexible multi-modal mechanics language model, MeLM, applied to solve various nonlinear forward and inverse problems, that can deal with a set of instructions, numbers and microstructure data. The framework is applied to various examples including bio-inspired hierarchical honeycomb design, carbon nanotube mechanics, and protein unfolding. In spite of the flexible nature of the model-which allows us to easily incorporate diverse materials, scales, and mechanical features-it performs well across disparate forward and inverse tasks. Based on an autoregressive attention-model, MeLM effectively represents a large multi-particle system consisting of hundreds of millions of neurons, where the interaction potentials are discovered through graph-forming self-attention mechanisms that are then used to identify relationships from emergent structures, while taking advantage of synergies discovered in the training data. We show that the model can solve complex degenerate mechanics design problems and determine novel material architectures across a range of hierarchical levels, providing an avenue for materials discovery and analysis. Looking beyond the demonstrations reported in this paper, we discuss other opportunities in applied mechanics and general considerations about the use of large language models in modeling, design, and analysis that can span a broad spectrum of material properties from mechanical, thermal, optical, to electronic.

Text-to-video (T2V) models like Sora have made significant strides in visualizing complex prompts, which is increasingly viewed as a promising path towards constructing the universal world simulator. Cognitive psychologists believe that the foundation for achieving this goal is the ability to understand intuitive physics. However, the capacity of these models to accurately represent intuitive physics remains largely unexplored. To bridge this gap, we introduce PhyGenBench, a comprehensive Physics Generation Benchmark designed to evaluate physical commonsense correctness in T2V generation. PhyGenBench comprises 160 carefully crafted prompts across 27 distinct physical laws, spanning four fundamental domains, which could comprehensively assesses models' understanding of physical commonsense. Alongside PhyGenBench, we propose a novel evaluation framework called PhyGenEval. This framework employs a hierarchical evaluation structure utilizing appropriate advanced vision-language models and large language models to assess physical commonsense. Through PhyGenBench and PhyGenEval, we can conduct large-scale automated assessments of T2V models' understanding of physical commonsense, which align closely with human feedback. Our evaluation results and in-depth analysis demonstrate that current models struggle to generate videos that comply with physical commonsense. Moreover, simply scaling up models or employing prompt engineering techniques is insufficient to fully address the challenges presented by PhyGenBench (e.g., dynamic scenarios). We hope this study will inspire the community to prioritize the learning of physical commonsense in these models beyond entertainment applications. We will release the data and codes at https://github.com/OpenGVLab/PhyGenBench

Recent advances in deep learning for physics have focused on discovering shared representations of target systems by incorporating physics priors or inductive biases into neural networks. While effective, these methods are limited to the system domain, where the type of system remains consistent and thus cannot ensure the adaptation to new, or unseen physical systems governed by different laws. For instance, a neural network trained on a mass-spring system cannot guarantee accurate predictions for the behavior of a two-body system or any other system with different physical laws. In this work, we take a significant leap forward by targeting cross domain generalization within the field of Hamiltonian dynamics. We model our system with a graph neural network and employ a meta learning algorithm to enable the model to gain experience over a distribution of tasks and make it adapt to new physics. Our approach aims to learn a unified Hamiltonian representation that is generalizable across multiple system domains, thereby overcoming the limitations of system-specific models. Our results demonstrate that the meta-trained model not only adapts effectively to new systems but also captures a generalized Hamiltonian representation that is consistent across different physical domains. Overall, through the use of meta learning, we offer a framework that achieves cross domain generalization, providing a step towards a unified model for understanding a wide array of dynamical systems via deep learning.

The collisionless Boltzmann equation (CBE) is a fundamental equation that governs the dynamics of a broad range of astrophysical systems from space plasma to star clusters and galaxies. It is computationally expensive to integrate the CBE directly in a multi-dimensional phase space, and thus the applications to realistic astrophysical problems have been limited so far. Recently, Todorova & Steijl (2020) proposed an efficient quantum algorithm to solve the CBE with significantly reduced computational complexity. We extend the algorithm to perform quantum simulations of self-gravitating systems, incorporating the method to calculate gravity with the major Fourier modes of the density distribution extracted from the solution-encoding quantum state. Our method improves the dependency of time and space complexities on Nv , the number of grid points in each velocity coordinate, compared to the classical simulation methods. We then conduct some numerical demonstrations of our method. We first run a 1+1 dimensional test calculation of free streaming motion on 64*64 grids using 13 simulated qubits and validate our method. We then perform simulations of Jeans collapse, and compare the result with analytic and linear theory calculations. It will thus allow us to perform large-scale CBE simulations on future quantum computers.

The performance of large language models (LLMs) on existing reasoning benchmarks has significantly improved over the past years. In response, we present JEEBench, a considerably more challenging benchmark dataset for evaluating the problem solving abilities of LLMs. We curate 515 challenging pre-engineering mathematics, physics and chemistry problems from the highly competitive IIT JEE-Advanced exam. Long-horizon reasoning on top of deep in-domain knowledge is essential for solving problems in this benchmark. Our evaluation on various open-source and proprietary models reveals that the highest performance, even after using techniques like self-consistency, self-refinement and chain-of-thought prompting, is less than 40%. The typical failure modes of GPT-4, the best model, are errors in algebraic manipulation, difficulty in grounding abstract concepts into mathematical equations accurately and failure in retrieving relevant domain-specific concepts. We also observe that by mere prompting, GPT-4 is unable to assess risk introduced by negative marking for incorrect answers. For this, we develop a post-hoc confidence-thresholding method over self-consistency, which enables effective response selection. We hope that our challenging benchmark will guide future re-search in problem-solving using LLMs.

Humans manipulate various kinds of fluids in their everyday life: creating latte art, scooping floating objects from water, rolling an ice cream cone, etc. Using robots to augment or replace human labors in these daily settings remain as a challenging task due to the multifaceted complexities of fluids. Previous research in robotic fluid manipulation mostly consider fluids governed by an ideal, Newtonian model in simple task settings (e.g., pouring). However, the vast majority of real-world fluid systems manifest their complexities in terms of the fluid's complex material behaviors and multi-component interactions, both of which were well beyond the scope of the current literature. To evaluate robot learning algorithms on understanding and interacting with such complex fluid systems, a comprehensive virtual platform with versatile simulation capabilities and well-established tasks is needed. In this work, we introduce FluidLab, a simulation environment with a diverse set of manipulation tasks involving complex fluid dynamics. These tasks address interactions between solid and fluid as well as among multiple fluids. At the heart of our platform is a fully differentiable physics simulator, FluidEngine, providing GPU-accelerated simulations and gradient calculations for various material types and their couplings. We identify several challenges for fluid manipulation learning by evaluating a set of reinforcement learning and trajectory optimization methods on our platform. To address these challenges, we propose several domain-specific optimization schemes coupled with differentiable physics, which are empirically shown to be effective in tackling optimization problems featured by fluid system's non-convex and non-smooth properties. Furthermore, we demonstrate reasonable sim-to-real transfer by deploying optimized trajectories in real-world settings.

While recent advances in artificial intelligence have achieved human-level performance in environments like Starcraft and Go, many physical reasoning tasks remain challenging for modern algorithms. To date, few algorithms have been evaluated on physical tasks that involve manipulating objects when movable obstacles are present and when tools must be used to perform the manipulation. To promote research on such tasks, we introduce PushWorld, an environment with simplistic physics that requires manipulation planning with both movable obstacles and tools. We provide a benchmark of more than 200 PushWorld puzzles in PDDL and in an OpenAI Gym environment. We evaluate state-of-the-art classical planning and reinforcement learning algorithms on this benchmark, and we find that these baseline results are below human-level performance. We then provide a new classical planning heuristic that solves the most puzzles among the baselines, and although it is 40 times faster than the best baseline planner, it remains below human-level performance.

Scientific machine learning and the advent of the Physics-Informed Neural Network (PINN) show considerable potential in their capacity to identify solutions to complex differential equations. Over the past two years, much work has gone into the development of PINNs capable of solving the gravity field modeling problem -- i.e.\ learning a differentiable form of the gravitational potential from position and acceleration estimates. While the past PINN gravity models (PINN-GMs) have demonstrated advantages in model compactness, robustness to noise, and sample efficiency; there remain key modeling challenges which this paper aims to address. Specifically, this paper introduces the third generation of the Physics-Informed Neural Network Gravity Model (PINN-GM-III) which solves the problems of extrapolation error, bias towards low-altitude samples, numerical instability at high-altitudes, and compliant boundary conditions through numerous modifications to the model's design. The PINN-GM-III is tested by modeling a known heterogeneous density asteroid, and its performance is evaluated using seven core metrics which showcases its strengths against its predecessors and other analytic and numerical gravity models.

We discuss why AI is hard and why physics is simple. We discuss how physical intuition and the approach of theoretical physics can be brought to bear on the field of artificial intelligence and specifically machine learning. We suggest that the underlying project of machine learning and the underlying project of physics are strongly coupled through the principle of sparsity, and we call upon theoretical physicists to work on AI as physicists. As a first step in that direction, we discuss an upcoming book on the principles of deep learning theory that attempts to realize this approach.

This paper introduces an innovative approach to analyzing and improving multi-hop reasoning in AI systems by drawing inspiration from Hamiltonian mechanics. We propose a novel framework that maps reasoning chains in embedding spaces to Hamiltonian systems, allowing us to leverage powerful analytical tools from classical physics. Our method defines a Hamiltonian function that balances the progression of reasoning (kinetic energy) against the relevance to the question at hand (potential energy). Using this framework, we analyze a large dataset of reasoning chains from a multi-hop question-answering task, revealing intriguing patterns that distinguish valid from invalid reasoning. We show that valid reasoning chains have lower Hamiltonian energy and move in ways that make the best trade-off between getting more information and answering the right question. Furthermore, we demonstrate the application of this framework to steer the creation of more efficient reasoning algorithms within AI systems. Our results not only provide new insights into the nature of valid reasoning but also open up exciting possibilities for physics-inspired approaches to understanding and improving artificial intelligence.

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

Physics-Informed Neural Networks (PINNs), which incorporate PDEs as soft constraints, train with a composite loss function that contains multiple training point types: different types of collocation points chosen during training to enforce each PDE and initial/boundary conditions, and experimental points which are usually costly to obtain via experiments or simulations. Training PINNs using this loss function is challenging as it typically requires selecting large numbers of points of different types, each with different training dynamics. Unlike past works that focused on the selection of either collocation or experimental points, this work introduces PINN Adaptive ColLocation and Experimental points selection (PINNACLE), the first algorithm that jointly optimizes the selection of all training point types, while automatically adjusting the proportion of collocation point types as training progresses. PINNACLE uses information on the interaction among training point types, which had not been considered before, based on an analysis of PINN training dynamics via the Neural Tangent Kernel (NTK). We theoretically show that the criterion used by PINNACLE is related to the PINN generalization error, and empirically demonstrate that PINNACLE is able to outperform existing point selection methods for forward, inverse, and transfer learning problems.

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.

Many problems in astrophysics cover multiple orders of magnitude in spatial and temporal scales. While simulating systems that experience rapid changes in these conditions, it is essential to adapt the (time-) step size to capture the behavior of the system during those rapid changes and use a less accurate time step at other, less demanding, moments. We encounter three problems with traditional methods. Firstly, making such changes requires expert knowledge of the astrophysics as well as of the details of the numerical implementation. Secondly, some parameters that determine the time-step size are fixed throughout the simulation, which means that they do not adapt to the rapidly changing conditions of the problem. Lastly, we would like the choice of time-step size to balance accuracy and computation effort. We address these challenges with Reinforcement Learning by training it to select the time-step size dynamically. We use the integration of a system of three equal-mass bodies that move due to their mutual gravity as an example of its application. With our method, the selected integration parameter adapts to the specific requirements of the problem, both in terms of computation time and accuracy while eliminating the expert knowledge needed to set up these simulations. Our method produces results competitive to existing methods and improve the results found with the most commonly-used values of time-step parameter. This method can be applied to other integrators without further retraining. We show that this extrapolation works for variable time-step integrators but does not perform to the desired accuracy for fixed time-step integrators.

Combinatorial inverse problems in high energy physics span enormous algorithmic challenges. This work presents a new deep learning driven clustering algorithm that utilizes a space-time non-local trainable graph constructor, a graph neural network, and a set transformer. The model is trained with loss functions at the graph node, edge and object level, including contrastive learning and meta-supervision. The algorithm can be applied to problems such as charged particle tracking, calorimetry, pile-up discrimination, jet physics, and beyond. We showcase the effectiveness of this cutting-edge AI approach through particle tracking simulations. The code is available online.

In this work, we describe strategies and provide case-study activities that can be used to examine the properties of superposition, entanglement, tagging, complementarity, and measurement in quantum curricula geared for teacher training. Having a solid foundation in these conceptual ideas is critical for educators who will be adopting quantum ideas within the classroom. Yet they are some of the most difficult concepts to master. We show how one can systematically develop these conceptual foundations with thought experiments on light and with thought experiments that employ the Stern-Gerlach experiment. We emphasize the importance of computer animations in aiding the instruction on these concepts.

Machine learning methods can be a valuable aid in the scientific process, but they need to face challenging settings where data come from inhomogeneous experimental conditions. Recent meta-learning methods have made significant progress in multi-task learning, but they rely on black-box neural networks, resulting in high computational costs and limited interpretability. Leveraging the structure of the learning problem, we argue that multi-environment generalization can be achieved using a simpler learning model, with an affine structure with respect to the learning task. Crucially, we prove that this architecture can identify the physical parameters of the system, enabling interpreable learning. We demonstrate the competitive generalization performance and the low computational cost of our method by comparing it to state-of-the-art algorithms on physical systems, ranging from toy models to complex, non-analytical systems. The interpretability of our method is illustrated with original applications to physical-parameter-induced adaptation and to adaptive control.

Physical reasoning, which involves the interpretation, understanding, and prediction of object behavior in dynamic environments, remains a significant challenge for current Vision-Language Models (VLMs). In this work, we propose two methods to enhance VLMs' physical reasoning capabilities using simulated data. First, we fine-tune a pre-trained VLM using question-answer (QA) pairs generated from simulations relevant to physical reasoning tasks. Second, we introduce Physics Context Builders (PCBs), specialized VLMs fine-tuned to create scene descriptions enriched with physical properties and processes. During physical reasoning tasks, these PCBs can be leveraged as context to assist a Large Language Model (LLM) to improve its performance. We evaluate both of our approaches using multiple benchmarks, including a new stability detection QA dataset called Falling Tower, which includes both simulated and real-world scenes, and CLEVRER. We demonstrate that a small QA fine-tuned VLM can significantly outperform larger state-of-the-art foundational models. We also show that integrating PCBs boosts the performance of foundational LLMs on physical reasoning tasks. Using the real-world scenes from the Falling Tower dataset, we also validate the robustness of both approaches in Sim2Real transfer. Our results highlight the utility that simulated data can have in the creation of learning systems capable of advanced physical reasoning.

I propose a version of quantum mechanics featuring a discrete and finite number of states that is plausibly a model of the real world. The model is based on standard unitary quantum theory of a closed system with a finite-dimensional Hilbert space. Given certain simple conditions on the spectrum of the Hamiltonian, Schr\"odinger evolution is periodic, and it is straightforward to replace continuous time with a discrete version, with the result that the system only visits a discrete and finite set of state vectors. The biggest challenges to the viability of such a model come from cosmological considerations. The theory may have implications for questions of mathematical realism and finitism.

Surrogate models are necessary to optimize meaningful quantities in physical dynamics as their recursive numerical resolutions are often prohibitively expensive. It is mainly the case for fluid dynamics and the resolution of Navier-Stokes equations. However, despite the fast-growing field of data-driven models for physical systems, reference datasets representing real-world phenomena are lacking. In this work, we develop AirfRANS, a dataset for studying the two-dimensional incompressible steady-state Reynolds-Averaged Navier-Stokes equations over airfoils at a subsonic regime and for different angles of attacks. We also introduce metrics on the stress forces at the surface of geometries and visualization of boundary layers to assess the capabilities of models to accurately predict the meaningful information of the problem. Finally, we propose deep learning baselines on four machine learning tasks to study AirfRANS under different constraints for generalization considerations: big and scarce data regime, Reynolds number, and angle of attack extrapolation.

Despite the success of physics-informed neural networks (PINNs) in approximating partial differential equations (PDEs), PINNs can sometimes fail to converge to the correct solution in problems involving complicated PDEs. This is reflected in several recent studies on characterizing the "failure modes" of PINNs, although a thorough understanding of the connection between PINN failure modes and sampling strategies is missing. In this paper, we provide a novel perspective of failure modes of PINNs by hypothesizing that training PINNs relies on successful "propagation" of solution from initial and/or boundary condition points to interior points. We show that PINNs with poor sampling strategies can get stuck at trivial solutions if there are propagation failures, characterized by highly imbalanced PDE residual fields. To mitigate propagation failures, we propose a novel Retain-Resample-Release sampling (R3) algorithm that can incrementally accumulate collocation points in regions of high PDE residuals with little to no computational overhead. We provide an extension of R3 sampling to respect the principle of causality while solving time-dependent PDEs. We theoretically analyze the behavior of R3 sampling and empirically demonstrate its efficacy and efficiency in comparison with baselines on a variety of PDE problems.

In recent years, there has been rapid development in 3D generation models, opening up new possibilities for applications such as simulating the dynamic movements of 3D objects and customizing their behaviors. However, current 3D generative models tend to focus only on surface features such as color and shape, neglecting the inherent physical properties that govern the behavior of objects in the real world. To accurately simulate physics-aligned dynamics, it is essential to predict the physical properties of materials and incorporate them into the behavior prediction process. Nonetheless, predicting the diverse materials of real-world objects is still challenging due to the complex nature of their physical attributes. In this paper, we propose Physics3D, a novel method for learning various physical properties of 3D objects through a video diffusion model. Our approach involves designing a highly generalizable physical simulation system based on a viscoelastic material model, which enables us to simulate a wide range of materials with high-fidelity capabilities. Moreover, we distill the physical priors from a video diffusion model that contains more understanding of realistic object materials. Extensive experiments demonstrate the effectiveness of our method with both elastic and plastic materials. Physics3D shows great potential for bridging the gap between the physical world and virtual neural space, providing a better integration and application of realistic physical principles in virtual environments. Project page: https://liuff19.github.io/Physics3D.

This paper introduces an approach to endow generative diffusion processes the ability to satisfy and certify compliance with constraints and physical principles. The proposed method recast the traditional sampling process of generative diffusion models as a constrained optimization problem, steering the generated data distribution to remain within a specified region to ensure adherence to the given constraints. These capabilities are validated on applications featuring both convex and challenging, non-convex, constraints as well as ordinary differential equations, in domains spanning from synthesizing new materials with precise morphometric properties, generating physics-informed motion, optimizing paths in planning scenarios, and human motion synthesis.

We present a new probing dataset named PROST: Physical Reasoning about Objects Through Space and Time. This dataset contains 18,736 multiple-choice questions made from 14 manually curated templates, covering 10 physical reasoning concepts. All questions are designed to probe both causal and masked language models in a zero-shot setting. We conduct an extensive analysis which demonstrates that state-of-the-art pretrained models are inadequate at physical reasoning: they are influenced by the order in which answer options are presented to them, they struggle when the superlative in a question is inverted (e.g., most <-> least), and increasing the amount of pretraining data and parameters only yields minimal improvements. These results provide support for the hypothesis that current pretrained models' ability to reason about physical interactions is inherently limited by a lack of real world experience. By highlighting these limitations, we hope to motivate the development of models with a human-like understanding of the physical world.

Protein design, a grand challenge of the day, involves optimization on a fitness landscape, and leading methods adopt a model-based approach where a model is trained on a training set (protein sequences and fitness) and proposes candidates to explore next. These methods are challenged by sparsity of high-fitness samples in the training set, a problem that has been in the literature. A less recognized but equally important problem stems from the distribution of training samples in the design space: leading methods are not designed for scenarios where the desired optimum is in a region that is not only poorly represented in training data, but also relatively far from the highly represented low-fitness regions. We show that this problem of "separation" in the design space is a significant bottleneck in existing model-based optimization tools and propose a new approach that uses a novel VAE as its search model to overcome the problem. We demonstrate its advantage over prior methods in robustly finding improved samples, regardless of the imbalance and separation between low- and high-fitness training samples. Our comprehensive benchmark on real and semi-synthetic protein datasets as well as solution design for physics-informed neural networks, showcases the generality of our approach in discrete and continuous design spaces. Our implementation is available at https://github.com/sabagh1994/PGVAE.

Neural networks have shown great potential in accelerating the solution of partial differential equations (PDEs). Recently, there has been a growing interest in introducing physics constraints into training neural PDE solvers to reduce the use of costly data and improve the generalization ability. However, these physics constraints, based on certain finite dimensional approximations over the function space, must resolve the smallest scaled physics to ensure the accuracy and stability of the simulation, resulting in high computational costs from large input, output, and neural networks. This paper proposes a general acceleration methodology called NeuralStagger by spatially and temporally decomposing the original learning tasks into several coarser-resolution subtasks. We define a coarse-resolution neural solver for each subtask, which requires fewer computational resources, and jointly train them with the vanilla physics-constrained loss by simply arranging their outputs to reconstruct the original solution. Due to the perfect parallelism between them, the solution is achieved as fast as a coarse-resolution neural solver. In addition, the trained solvers bring the flexibility of simulating with multiple levels of resolution. We demonstrate the successful application of NeuralStagger on 2D and 3D fluid dynamics simulations, which leads to an additional 10sim100times speed-up. Moreover, the experiment also shows that the learned model could be well used for optimal control.

This paper presents the computational challenge on differential geometry and topology that happened within the ICLR 2021 workshop "Geometric and Topological Representation Learning". The competition asked participants to provide creative contributions to the fields of computational geometry and topology through the open-source repositories Geomstats and Giotto-TDA. The challenge attracted 16 teams in its two month duration. This paper describes the design of the challenge and summarizes its main findings.

Keeping track of scientific challenges, advances and emerging directions is a fundamental part of research. However, researchers face a flood of papers that hinders discovery of important knowledge. In biomedicine, this directly impacts human lives. To address this problem, we present a novel task of extraction and search of scientific challenges and directions, to facilitate rapid knowledge discovery. We construct and release an expert-annotated corpus of texts sampled from full-length papers, labeled with novel semantic categories that generalize across many types of challenges and directions. We focus on a large corpus of interdisciplinary work relating to the COVID-19 pandemic, ranging from biomedicine to areas such as AI and economics. We apply a model trained on our data to identify challenges and directions across the corpus and build a dedicated search engine. In experiments with 19 researchers and clinicians using our system, we outperform a popular scientific search engine in assisting knowledge discovery. Finally, we show that models trained on our resource generalize to the wider biomedical domain and to AI papers, highlighting its broad utility. We make our data, model and search engine publicly available. https://challenges.apps.allenai.org/

We present ScienceWorld, a benchmark to test agents' scientific reasoning abilities in a new interactive text environment at the level of a standard elementary school science curriculum. Despite the transformer-based progress seen in question-answering and scientific text processing, we find that current models cannot reason about or explain learned science concepts in novel contexts. For instance, models can easily answer what the conductivity of a known material is but struggle when asked how they would conduct an experiment in a grounded environment to find the conductivity of an unknown material. This begs the question of whether current models are simply retrieving answers by way of seeing a large number of similar examples or if they have learned to reason about concepts in a reusable manner. We hypothesize that agents need to be grounded in interactive environments to achieve such reasoning capabilities. Our experiments provide empirical evidence supporting this hypothesis -- showing that a 1.5 million parameter agent trained interactively for 100k steps outperforms a 11 billion parameter model statically trained for scientific question-answering and reasoning from millions of expert demonstrations.

OpenAI's Sora highlights the potential of video generation for developing world models that adhere to fundamental physical laws. However, the ability of video generation models to discover such laws purely from visual data without human priors can be questioned. A world model learning the true law should give predictions robust to nuances and correctly extrapolate on unseen scenarios. In this work, we evaluate across three key scenarios: in-distribution, out-of-distribution, and combinatorial generalization. We developed a 2D simulation testbed for object movement and collisions to generate videos deterministically governed by one or more classical mechanics laws. This provides an unlimited supply of data for large-scale experimentation and enables quantitative evaluation of whether the generated videos adhere to physical laws. We trained diffusion-based video generation models to predict object movements based on initial frames. Our scaling experiments show perfect generalization within the distribution, measurable scaling behavior for combinatorial generalization, but failure in out-of-distribution scenarios. Further experiments reveal two key insights about the generalization mechanisms of these models: (1) the models fail to abstract general physical rules and instead exhibit "case-based" generalization behavior, i.e., mimicking the closest training example; (2) when generalizing to new cases, models are observed to prioritize different factors when referencing training data: color > size > velocity > shape. Our study suggests that scaling alone is insufficient for video generation models to uncover fundamental physical laws, despite its role in Sora's broader success. See our project page at https://phyworld.github.io

We give an overview of recent developments in the modeling of radiowave propagation, based on machine learning algorithms. We identify the input and output specification and the architecture of the model as the main challenges associated with machine learning-driven propagation models. Relevant papers are discussed and categorized based on their approach to each of these challenges. Emphasis is given on presenting the prospects and open problems in this promising and rapidly evolving area.

Solving mechanics problems using numerical methods requires comprehensive intelligent capability of retrieving relevant knowledge and theory, constructing and executing codes, analyzing the results, a task that has thus far mainly been reserved for humans. While emerging AI methods can provide effective approaches to solve end-to-end problems, for instance via the use of deep surrogate models or various data analytics strategies, they often lack physical intuition since knowledge is baked into the parametric complement through training, offering less flexibility when it comes to incorporating mathematical or physical insights. By leveraging diverse capabilities of multiple dynamically interacting large language models (LLMs), we can overcome the limitations of conventional approaches and develop a new class of physics-inspired generative machine learning platform, here referred to as MechAgents. A set of AI agents can solve mechanics tasks, here demonstrated for elasticity problems, via autonomous collaborations. A two-agent team can effectively write, execute and self-correct code, in order to apply finite element methods to solve classical elasticity problems in various flavors (different boundary conditions, domain geometries, meshes, small/finite deformation and linear/hyper-elastic constitutive laws, and others). For more complex tasks, we construct a larger group of agents with enhanced division of labor among planning, formulating, coding, executing and criticizing the process and results. The agents mutually correct each other to improve the overall team-work performance in understanding, formulating and validating the solution. Our framework shows the potential of synergizing the intelligence of language models, the reliability of physics-based modeling, and the dynamic collaborations among diverse agents, opening novel avenues for automation of solving engineering problems.

Scientific discovery is a complex cognitive process that has driven human knowledge and technological progress for centuries. While artificial intelligence (AI) has made significant advances in automating aspects of scientific reasoning, simulation, and experimentation, we still lack integrated AI systems capable of performing autonomous long-term scientific research and discovery. This paper examines the current state of AI for scientific discovery, highlighting recent progress in large language models and other AI techniques applied to scientific tasks. We then outline key challenges and promising research directions toward developing more comprehensive AI systems for scientific discovery, including the need for science-focused AI agents, improved benchmarks and evaluation metrics, multimodal scientific representations, and unified frameworks combining reasoning, theorem proving, and data-driven modeling. Addressing these challenges could lead to transformative AI tools to accelerate progress across disciplines towards scientific discovery.

We introduce the Continuum Physical Dataset (ContPhy), a novel benchmark for assessing machine physical commonsense. ContPhy complements existing physical reasoning benchmarks by encompassing the inference of diverse physical properties, such as mass and density, across various scenarios and predicting corresponding dynamics. We evaluated a range of AI models and found that they still struggle to achieve satisfactory performance on ContPhy, which shows that the current AI models still lack physical commonsense for the continuum, especially soft-bodies, and illustrates the value of the proposed dataset. We also introduce an oracle model (ContPRO) that marries the particle-based physical dynamic models with the recent large language models, which enjoy the advantages of both models, precise dynamic predictions, and interpretable reasoning. ContPhy aims to spur progress in perception and reasoning within diverse physical settings, narrowing the divide between human and machine intelligence in understanding the physical world. Project page: https://physical-reasoning-project.github.io.

We present an open-source database of superconducting quantum device designs that may be used as the starting point for customized devices. Each design can be generated programmatically using the open-source Qiskit Metal package, and simulated using finite-element electromagnetic solvers. We present a robust workflow for achieving high accuracy on design simulations. Many designs in the database are experimentally validated, showing excellent agreement between simulated and measured parameters. Our database includes a front-end interface that allows users to generate ``best-guess'' designs based on desired circuit parameters. This project lowers the barrier to entry for research groups seeking to make a new class of devices by providing them a well-characterized starting point from which to refine their designs.

Large language models have demonstrated impressive performance on challenging mathematical reasoning tasks, which has triggered the discussion of whether the performance is achieved by true reasoning capability or memorization. To investigate this question, prior work has constructed mathematical benchmarks when questions undergo simple perturbations -- modifications that still preserve the underlying reasoning patterns of the solutions. However, no work has explored hard perturbations, which fundamentally change the nature of the problem so that the original solution steps do not apply. To bridge the gap, we construct MATH-P-Simple and MATH-P-Hard via simple perturbation and hard perturbation, respectively. Each consists of 279 perturbed math problems derived from level-5 (hardest) problems in the MATH dataset (Hendrycksmath et. al., 2021). We observe significant performance drops on MATH-P-Hard across various models, including o1-mini (-16.49%) and gemini-2.0-flash-thinking (-12.9%). We also raise concerns about a novel form of memorization where models blindly apply learned problem-solving skills without assessing their applicability to modified contexts. This issue is amplified when using original problems for in-context learning. We call for research efforts to address this challenge, which is critical for developing more robust and reliable reasoning models.

The approximation of Partial Differential Equations (PDEs) using neural networks has seen significant advancements through Physics-Informed Neural Networks (PINNs). Despite their straightforward optimization framework and flexibility in implementing various PDEs, PINNs often suffer from limited accuracy due to the spectral bias of Multi-Layer Perceptrons (MLPs), which struggle to effectively learn high-frequency and non-linear components. Recently, parametric mesh representations in combination with neural networks have been investigated as a promising approach to eliminate the inductive biases of neural networks. However, they usually require very high-resolution grids and a large number of collocation points to achieve high accuracy while avoiding overfitting issues. In addition, the fixed positions of the mesh parameters restrict their flexibility, making it challenging to accurately approximate complex PDEs. To overcome these limitations, we propose Physics-Informed Gaussians (PIGs), which combine feature embeddings using Gaussian functions with a lightweight neural network. Our approach uses trainable parameters for the mean and variance of each Gaussian, allowing for dynamic adjustment of their positions and shapes during training. This adaptability enables our model to optimally approximate PDE solutions, unlike models with fixed parameter positions. Furthermore, the proposed approach maintains the same optimization framework used in PINNs, allowing us to benefit from their excellent properties. Experimental results show the competitive performance of our model across various PDEs, demonstrating its potential as a robust tool for solving complex PDEs. Our project page is available at https://namgyukang.github.io/Physics-Informed-Gaussians/

A key challenge in artificial intelligence is the creation of systems capable of autonomously advancing scientific understanding by exploring novel domains, identifying complex patterns, and uncovering previously unseen connections in vast scientific data. In this work, we present SciAgents, an approach that leverages three core concepts: (1) the use of large-scale ontological knowledge graphs to organize and interconnect diverse scientific concepts, (2) a suite of large language models (LLMs) and data retrieval tools, and (3) multi-agent systems with in-situ learning capabilities. Applied to biologically inspired materials, SciAgents reveals hidden interdisciplinary relationships that were previously considered unrelated, achieving a scale, precision, and exploratory power that surpasses traditional human-driven research methods. The framework autonomously generates and refines research hypotheses, elucidating underlying mechanisms, design principles, and unexpected material properties. By integrating these capabilities in a modular fashion, the intelligent system yields material discoveries, critique and improve existing hypotheses, retrieve up-to-date data about existing research, and highlights their strengths and limitations. Our case studies demonstrate scalable capabilities to combine generative AI, ontological representations, and multi-agent modeling, harnessing a `swarm of intelligence' similar to biological systems. This provides new avenues for materials discovery and accelerates the development of advanced materials by unlocking Nature's design principles.

The evolution of Artificial Intelligence (AI) has been significantly accelerated by advancements in Large Language Models (LLMs) and Large Multimodal Models (LMMs), gradually showcasing potential cognitive reasoning abilities in problem-solving and scientific discovery (i.e., AI4Science) once exclusive to human intellect. To comprehensively evaluate current models' performance in cognitive reasoning abilities, we introduce OlympicArena, which includes 11,163 bilingual problems across both text-only and interleaved text-image modalities. These challenges encompass a wide range of disciplines spanning seven fields and 62 international Olympic competitions, rigorously examined for data leakage. We argue that the challenges in Olympic competition problems are ideal for evaluating AI's cognitive reasoning due to their complexity and interdisciplinary nature, which are essential for tackling complex scientific challenges and facilitating discoveries. Beyond evaluating performance across various disciplines using answer-only criteria, we conduct detailed experiments and analyses from multiple perspectives. We delve into the models' cognitive reasoning abilities, their performance across different modalities, and their outcomes in process-level evaluations, which are vital for tasks requiring complex reasoning with lengthy solutions. Our extensive evaluations reveal that even advanced models like GPT-4o only achieve a 39.97% overall accuracy, illustrating current AI limitations in complex reasoning and multimodal integration. Through the OlympicArena, we aim to advance AI towards superintelligence, equipping it to address more complex challenges in science and beyond. We also provide a comprehensive set of resources to support AI research, including a benchmark dataset, an open-source annotation platform, a detailed evaluation tool, and a leaderboard with automatic submission features.

The objective is to provide clear and well-motivated guidance to Machine Learning (ML) teams, founded on our experience in empirical turbulence modeling. Guidance is also needed for modeling outside ML. ML is not yet successful in turbulence modeling, and many papers have produced unusable proposals either due to errors in math or physics, or to severe overfitting. We believe that "Turbulence Culture" (TC) takes years to learn and is difficult to convey especially considering the modern lack of time for careful study; important facts which are self-evident after a career in turbulence research and modeling and extensive reading are easy to miss. In addition, many of them are not absolute facts, a consequence of the gaps in our understanding of turbulence and the weak connection of models to first principles. Some of the mathematical facts are rigorous, but the physical aspects often are not. Turbulence models are surprisingly arbitrary. Disagreement between experts confuses the new entrants. In addition, several key properties of the models are ascertained through non-trivial analytical properties of the differential equations, which puts them out of reach of purely data-driven ML-type approaches. The best example is the crucial behavior of the model at the edge of the turbulent region (ETR). The knowledge we wish to put out here may be divided into "Mission" and "Requirements," each combining physics and mathematics. Clear lists of "Hard" and "Soft" constraints are presented. A concrete example of how DNS data could be used, possibly allied with ML, is first carried through and illustrates the large number of decisions needed. Our focus is on creating effective products which will empower CFD, rather than on publications.

Recent large language models (LLMs) have shown indications of mathematical reasoning ability. However it has not been clear how they would fare on more challenging competition-level problems. And while self-generated verbalizations of intermediate reasoning steps (i.e., chain-of-thought prompting) have been shown to be helpful, whether LLMs can make use of helpful side information such as problem-specific hints has not been investigated before. In this paper, we propose a challenging benchmark dataset for enabling such analyses. The Concept and Hint-Annotated Math Problems (CHAMP) consists of high school math competition problems, annotated with concepts, or general math facts, and hints, or problem-specific tricks. These annotations allow us to explore the effects of additional information, such as relevant hints, misleading concepts, or related problems. This benchmark is difficult, with the best model only scoring 58.1% in standard settings. With concepts and hints, performance sometimes improves, indicating that some models can make use of such side information. We further annotate model-generated solutions for their correctness. Using this corpus, we find that models often arrive at the correct final answer through wrong reasoning steps. In addition, we test whether models are able to verify these solutions, and find that most models struggle. The dataset and code are available on the project website.

In this community review report, we discuss applications and techniques for fast machine learning (ML) in science -- the concept of integrating power ML methods into the real-time experimental data processing loop to accelerate scientific discovery. The material for the report builds on two workshops held by the Fast ML for Science community and covers three main areas: applications for fast ML across a number of scientific domains; techniques for training and implementing performant and resource-efficient ML algorithms; and computing architectures, platforms, and technologies for deploying these algorithms. We also present overlapping challenges across the multiple scientific domains where common solutions can be found. This community report is intended to give plenty of examples and inspiration for scientific discovery through integrated and accelerated ML solutions. This is followed by a high-level overview and organization of technical advances, including an abundance of pointers to source material, which can enable these breakthroughs.

Despite the significant demand for assistive technology among vulnerable groups (e.g., the elderly, children, and the disabled) in daily tasks, research into advanced AI-driven assistive solutions that genuinely accommodate their diverse needs remains sparse. Traditional human-machine interaction tasks often require machines to simply help without nuanced consideration of human abilities and feelings, such as their opportunity for practice and learning, sense of self-improvement, and self-esteem. Addressing this gap, we define a pivotal and novel challenge Smart Help, which aims to provide proactive yet adaptive support to human agents with diverse disabilities and dynamic goals in various tasks and environments. To establish this challenge, we leverage AI2-THOR to build a new interactive 3D realistic household environment for the Smart Help task. We introduce an innovative opponent modeling module that provides a nuanced understanding of the main agent's capabilities and goals, in order to optimize the assisting agent's helping policy. Rigorous experiments validate the efficacy of our model components and show the superiority of our holistic approach against established baselines. Our findings illustrate the potential of AI-imbued assistive robots in improving the well-being of vulnerable groups.

In an industrial group like Safran, numerical simulations of physical phenomena are integral to most design processes. At Safran's corporate research center, we enhance these processes by developing fast and reliable surrogate models for various physics. We focus here on two technologies developed in recent years. The first is a physical reduced-order modeling method for non-linear structural mechanics and thermal analysis, used for calculating the lifespan of high-pressure turbine blades and performing heat analysis of high-pressure compressors. The second technology involves learning physics simulations with non-parameterized geometrical variability using classical machine learning tools, such as Gaussian process regression. Finally, we present our contributions to the open-source and open-data community.

To apply eyeshadow without a brush, should I use a cotton swab or a toothpick? Questions requiring this kind of physical commonsense pose a challenge to today's natural language understanding systems. While recent pretrained models (such as BERT) have made progress on question answering over more abstract domains - such as news articles and encyclopedia entries, where text is plentiful - in more physical domains, text is inherently limited due to reporting bias. Can AI systems learn to reliably answer physical common-sense questions without experiencing the physical world? In this paper, we introduce the task of physical commonsense reasoning and a corresponding benchmark dataset Physical Interaction: Question Answering or PIQA. Though humans find the dataset easy (95% accuracy), large pretrained models struggle (77%). We provide analysis about the dimensions of knowledge that existing models lack, which offers significant opportunities for future research.

Physics-informed neural networks (PINNs) are emerging as popular mesh-free solvers for partial differential equations (PDEs). Recent extensions decompose the domain, applying different PINNs to solve the equation in each subdomain and aligning the solution at the interface of the subdomains. Hence, they can further alleviate the problem complexity, reduce the computational cost, and allow parallelization. However, the performance of the multi-domain PINNs is sensitive to the choice of the interface conditions for solution alignment. While quite a few conditions have been proposed, there is no suggestion about how to select the conditions according to specific problems. To address this gap, we propose META Learning of Interface Conditions (METALIC), a simple, efficient yet powerful approach to dynamically determine the optimal interface conditions for solving a family of parametric PDEs. Specifically, we develop two contextual multi-arm bandit models. The first one applies to the entire training procedure, and online updates a Gaussian process (GP) reward surrogate that given the PDE parameters and interface conditions predicts the solution error. The second one partitions the training into two stages, one is the stochastic phase and the other deterministic phase; we update a GP surrogate for each phase to enable different condition selections at the two stages so as to further bolster the flexibility and performance. We have shown the advantage of METALIC on four bench-mark PDE families.

We adapt the ideas underlying the success of Deep Q-Learning to the continuous action domain. We present an actor-critic, model-free algorithm based on the deterministic policy gradient that can operate over continuous action spaces. Using the same learning algorithm, network architecture and hyper-parameters, our algorithm robustly solves more than 20 simulated physics tasks, including classic problems such as cartpole swing-up, dexterous manipulation, legged locomotion and car driving. Our algorithm is able to find policies whose performance is competitive with those found by a planning algorithm with full access to the dynamics of the domain and its derivatives. We further demonstrate that for many of the tasks the algorithm can learn policies end-to-end: directly from raw pixel inputs.

To facilitate research in the direction of fine-tuning foundation models from human feedback, we held the MineRL BASALT Competition on Fine-Tuning from Human Feedback at NeurIPS 2022. The BASALT challenge asks teams to compete to develop algorithms to solve tasks with hard-to-specify reward functions in Minecraft. Through this competition, we aimed to promote the development of algorithms that use human feedback as channels to learn the desired behavior. We describe the competition and provide an overview of the top solutions. We conclude by discussing the impact of the competition and future directions for improvement.

Increasingly sophisticated mathematical modelling processes from Machine Learning are being used to analyse complex data. However, the performance and explainability of these models within practical critical systems requires a rigorous and continuous verification of their safe utilisation. Working towards addressing this challenge, this paper presents a principled novel safety argument framework for critical systems that utilise deep neural networks. The approach allows various forms of predictions, e.g., future reliability of passing some demands, or confidence on a required reliability level. It is supported by a Bayesian analysis using operational data and the recent verification and validation techniques for deep learning. The prediction is conservative -- it starts with partial prior knowledge obtained from lifecycle activities and then determines the worst-case prediction. Open challenges are also identified.

Designing de novo proteins beyond those found in nature holds significant promise for advancements in both scientific and engineering applications. Current methodologies for protein design often rely on AI-based models, such as surrogate models that address end-to-end problems by linking protein structure to material properties or vice versa. However, these models frequently focus on specific material objectives or structural properties, limiting their flexibility when incorporating out-of-domain knowledge into the design process or comprehensive data analysis is required. In this study, we introduce ProtAgents, a platform for de novo protein design based on Large Language Models (LLMs), where multiple AI agents with distinct capabilities collaboratively address complex tasks within a dynamic environment. The versatility in agent development allows for expertise in diverse domains, including knowledge retrieval, protein structure analysis, physics-based simulations, and results analysis. The dynamic collaboration between agents, empowered by LLMs, provides a versatile approach to tackling protein design and analysis problems, as demonstrated through diverse examples in this study. The problems of interest encompass designing new proteins, analyzing protein structures and obtaining new first-principles data -- natural vibrational frequencies -- via physics simulations. The concerted effort of the system allows for powerful automated and synergistic design of de novo proteins with targeted mechanical properties. The flexibility in designing the agents, on one hand, and their capacity in autonomous collaboration through the dynamic LLM-based multi-agent environment on the other hand, unleashes great potentials of LLMs in addressing multi-objective materials problems and opens up new avenues for autonomous materials discovery and design.

The Alexa Prize program has empowered numerous university students to explore, experiment, and showcase their talents in building conversational agents through challenges like the SocialBot Grand Challenge and the TaskBot Challenge. As conversational agents increasingly appear in multimodal and embodied contexts, it is important to explore the affordances of conversational interaction augmented with computer vision and physical embodiment. This paper describes the SimBot Challenge, a new challenge in which university teams compete to build robot assistants that complete tasks in a simulated physical environment. This paper provides an overview of the SimBot Challenge, which included both online and offline challenge phases. We describe the infrastructure and support provided to the teams including Alexa Arena, the simulated environment, and the ML toolkit provided to teams to accelerate their building of vision and language models. We summarize the approaches the participating teams took to overcome research challenges and extract key lessons learned. Finally, we provide analysis of the performance of the competing SimBots during the competition.

The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab-initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study many technologically relevant phenomena, such as reactions, ion migrations, phase transformations, and degradation. In this work, we present the Crystal Hamiltonian Graph neural Network (CHGNet) as a novel machine-learning interatomic potential (MLIP), using a graph-neural-network-based force field to model a universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses, and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory static and relaxation trajectories of sim 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li_xMnO_2, the finite temperature phase diagram for Li_xFePO_4 and Li diffusion in garnet conductors. We critically analyze the significance of including charge information for capturing appropriate chemistry, and we provide new insights into ionic systems with additional electronic degrees of freedom that can not be observed by previous MLIPs.

Gameplay videos contain rich information about how players interact with the game and how the game responds. Sharing gameplay videos on social media platforms, such as Reddit, has become a common practice for many players. Often, players will share gameplay videos that showcase video game bugs. Such gameplay videos are software artifacts that can be utilized for game testing, as they provide insight for bug analysis. Although large repositories of gameplay videos exist, parsing and mining them in an effective and structured fashion has still remained a big challenge. In this paper, we propose a search method that accepts any English text query as input to retrieve relevant videos from large repositories of gameplay videos. Our approach does not rely on any external information (such as video metadata); it works solely based on the content of the video. By leveraging the zero-shot transfer capabilities of the Contrastive Language-Image Pre-Training (CLIP) model, our approach does not require any data labeling or training. To evaluate our approach, we present the GamePhysics dataset consisting of 26,954 videos from 1,873 games, that were collected from the GamePhysics section on the Reddit website. Our approach shows promising results in our extensive analysis of simple queries, compound queries, and bug queries, indicating that our approach is useful for object and event detection in gameplay videos. An example application of our approach is as a gameplay video search engine to aid in reproducing video game bugs. Please visit the following link for the code and the data: https://asgaardlab.github.io/CLIPxGamePhysics/

Despite the recent advances in the field of computational Schr\"odinger Bridges (SB), most existing SB solvers are still heavy-weighted and require complex optimization of several neural networks. It turns out that there is no principal solver which plays the role of simple-yet-effective baseline for SB just like, e.g., k-means method in clustering, logistic regression in classification or Sinkhorn algorithm in discrete optimal transport. We address this issue and propose a novel fast and simple SB solver. Our development is a smart combination of two ideas which recently appeared in the field: (a) parameterization of the Schr\"odinger potentials with sum-exp quadratic functions and (b) viewing the log-Schr\"odinger potentials as the energy functions. We show that combined together these ideas yield a lightweight, simulation-free and theoretically justified SB solver with a simple straightforward optimization objective. As a result, it allows solving SB in moderate dimensions in a matter of minutes on CPU without a painful hyperparameter selection. Our light solver resembles the Gaussian mixture model which is widely used for density estimation. Inspired by this similarity, we also prove an important theoretical result showing that our light solver is a universal approximator of SBs. Furthemore, we conduct the analysis of the generalization error of our light solver. The code for our solver can be found at https://github.com/ngushchin/LightSB

This research introduces a novel evaluation framework designed to assess large language models' (LLMs) ability to acknowledge uncertainty on 675 fundamentally unsolvable problems. Using a curated dataset of graduate-level grand challenge questions with intentionally unknowable answers, we evaluated twelve state-of-the-art LLMs, including both open and closed-source models, on their propensity to admit ignorance rather than generate plausible but incorrect responses. The best models scored in 62-68% accuracy ranges for admitting the problem solution was unknown in fields ranging from biology to philosophy and mathematics. We observed an inverse relationship between problem difficulty and model accuracy, with GPT-4 demonstrating higher rates of uncertainty acknowledgment on more challenging problems (35.8%) compared to simpler ones (20.0%). This pattern indicates that models may be more prone to generate speculative answers when problems appear more tractable. The study also revealed significant variations across problem categories, with models showing difficulty in acknowledging uncertainty in invention and NP-hard problems while performing relatively better on philosophical and psychological challenges. These results contribute to the growing body of research on artificial general intelligence (AGI) assessment by highlighting the importance of uncertainty recognition as a critical component of future machine intelligence evaluation. This impossibility test thus extends previous theoretical frameworks for universal intelligence testing by providing empirical evidence of current limitations in LLMs' ability to recognize their own knowledge boundaries, suggesting new directions for improving model training architectures and evaluation approaches.

A digital twin is a virtual replica of a real-world physical phenomena that uses mathematical modeling to characterize and simulate its defining features. By constructing digital twins for disease processes, we can perform in-silico simulations that mimic patients' health conditions and counterfactual outcomes under hypothetical interventions in a virtual setting. This eliminates the need for invasive procedures or uncertain treatment decisions. In this paper, we propose a method to identify digital twin model parameters using only noninvasive patient health data. We approach the digital twin modeling as a composite inverse problem, and observe that its structure resembles pretraining and finetuning in self-supervised learning (SSL). Leveraging this, we introduce a physics-informed SSL algorithm that initially pretrains a neural network on the pretext task of solving the physical model equations. Subsequently, the model is trained to reconstruct low-dimensional health measurements from noninvasive modalities while being constrained by the physical equations learned in pretraining. We apply our method to identify digital twins of cardiac hemodynamics using noninvasive echocardiogram videos, and demonstrate its utility in unsupervised disease detection and in-silico clinical trials.

We introduce PhysGaussian, a new method that seamlessly integrates physically grounded Newtonian dynamics within 3D Gaussians to achieve high-quality novel motion synthesis. Employing a custom Material Point Method (MPM), our approach enriches 3D Gaussian kernels with physically meaningful kinematic deformation and mechanical stress attributes, all evolved in line with continuum mechanics principles. A defining characteristic of our method is the seamless integration between physical simulation and visual rendering: both components utilize the same 3D Gaussian kernels as their discrete representations. This negates the necessity for triangle/tetrahedron meshing, marching cubes, "cage meshes," or any other geometry embedding, highlighting the principle of "what you see is what you simulate (WS^2)." Our method demonstrates exceptional versatility across a wide variety of materials--including elastic entities, metals, non-Newtonian fluids, and granular materials--showcasing its strong capabilities in creating diverse visual content with novel viewpoints and movements. Our project page is at: https://xpandora.github.io/PhysGaussian/

Large Language Models have recently gained significant attention in scientific discovery for their extensive knowledge and advanced reasoning capabilities. However, they encounter challenges in effectively simulating observational feedback and grounding it with language to propel advancements in physical scientific discovery. Conversely, human scientists undertake scientific discovery by formulating hypotheses, conducting experiments, and revising theories through observational analysis. Inspired by this, we propose to enhance the knowledge-driven, abstract reasoning abilities of LLMs with the computational strength of simulations. We introduce Scientific Generative Agent (SGA), a bilevel optimization framework: LLMs act as knowledgeable and versatile thinkers, proposing scientific hypotheses and reason about discrete components, such as physics equations or molecule structures; meanwhile, simulations function as experimental platforms, providing observational feedback and optimizing via differentiability for continuous parts, such as physical parameters. We conduct extensive experiments to demonstrate our framework's efficacy in constitutive law discovery and molecular design, unveiling novel solutions that differ from conventional human expectations yet remain coherent upon analysis.

Recent advancements in video-based large language models (Video LLMs) have witnessed the emergence of diverse capabilities to reason and interpret dynamic visual content. Among them, gameplay videos stand out as a distinctive data source, often containing glitches that defy physics commonsense. This characteristic renders them an effective benchmark for assessing the under-explored capability of physical commonsense understanding in video LLMs. In this paper, we propose PhysGame as a pioneering benchmark to evaluate physical commonsense violations in gameplay videos. PhysGame comprises 880 videos associated with glitches spanning four fundamental domains (i.e., mechanics, kinematics, optics, and material properties) and across 12 distinct physical commonsense. Through extensively evaluating various state-ofthe-art video LLMs, our findings reveal that the performance of current open-source video LLMs significantly lags behind that of proprietary counterparts. To bridge this gap, we curate an instruction tuning dataset PhysInstruct with 140,057 question-answering pairs to facilitate physical commonsense learning. In addition, we also propose a preference optimization dataset PhysDPO with 34,358 training pairs, where the dis-preferred responses are generated conditioned on misleading titles (i.e., meta information hacking), fewer frames (i.e., temporal hacking) and lower spatial resolutions (i.e., spatial hacking). Based on the suite of datasets, we propose PhysVLM as a physical knowledge-enhanced video LLM. Extensive experiments on both physical-oriented benchmark PhysGame and general video understanding benchmarks demonstrate the state-ofthe-art performance of PhysVLM.

In physics, Lagrangians provide a systematic way to describe laws governing physical systems. In the context of particle physics, they encode the interactions and behavior of the fundamental building blocks of our universe. By treating Lagrangians as complex, rule-based constructs similar to linguistic expressions, we trained a transformer model -- proven to be effective in natural language tasks -- to predict the Lagrangian corresponding to a given list of particles. We report on the transformer's performance in constructing Lagrangians respecting the Standard Model SU(3)times SU(2)times U(1) gauge symmetries. The resulting model is shown to achieve high accuracies (over 90\%) with Lagrangians up to six matter fields, with the capacity to generalize beyond the training distribution, albeit within architectural constraints. We show through an analysis of input embeddings that the model has internalized concepts such as group representations and conjugation operations as it learned to generate Lagrangians. We make the model and training datasets available to the community. An interactive demonstration can be found at: https://huggingface.co/spaces/JoseEliel/generate-lagrangians.

The field of quantum algorithms aims to find ways to speed up the solution of computational problems by using a quantum computer. A key milestone in this field will be when a universal quantum computer performs a computational task that is beyond the capability of any classical computer, an event known as quantum supremacy. This would be easier to achieve experimentally than full-scale quantum computing, but involves new theoretical challenges. Here we present the leading proposals to achieve quantum supremacy, and discuss how we can reliably compare the power of a classical computer to the power of a quantum computer.

A modified LAB algorithm is introduced in this paper. It builds upon the original LAB algorithm (Reddy et al. 2023), which is a socio-inspired algorithm that models competitive and learning behaviours within a group, establishing hierarchical roles. The proposed algorithm incorporates the roulette wheel approach and a reduction factor introducing inter-group competition and iteratively narrowing down the sample space. The algorithm is validated by solving the benchmark test problems from CEC 2005 and CEC 2017. The solutions are validated using standard statistical tests such as two-sided and pairwise signed rank Wilcoxon test and Friedman rank test. The algorithm exhibited improved and superior robustness as well as search space exploration capabilities. Furthermore, a Clustering-Based Search Space Reduction (C-SSR) method is proposed, making the algorithm capable to solve constrained problems. The C-SSR method enables the algorithm to identify clusters of feasible regions, satisfying the constraints and contributing to achieve the optimal solution. This method demonstrates its effectiveness as a potential alternative to traditional constraint handling techniques. The results obtained using the Modified LAB algorithm are then compared with those achieved by other recent metaheuristic algorithms.

State-of-the-art space science missions increasingly rely on automation due to spacecraft complexity and the costs of human oversight. The high volume of data, including scientific and telemetry data, makes manual inspection challenging. Machine learning offers significant potential to meet these demands. The Euclid space telescope, in its survey phase since February 2024, exemplifies this shift. Euclid's success depends on accurate monitoring and interpretation of housekeeping telemetry and science-derived data. Thousands of telemetry parameters, monitored as time series, may or may not impact the quality of scientific data. These parameters have complex interdependencies, often due to physical relationships (e.g., proximity of temperature sensors). Optimising science operations requires careful anomaly detection and identification of hidden parameter states. Moreover, understanding the interactions between known anomalies and physical quantities is crucial yet complex, as related parameters may display anomalies with varied timing and intensity. We address these challenges by analysing temperature anomalies in Euclid's telemetry from February to August 2024, focusing on eleven temperature parameters and 35 covariates. We use a predictive XGBoost model to forecast temperatures based on historical values, detecting anomalies as deviations from predictions. A second XGBoost model predicts anomalies from covariates, capturing their relationships to temperature anomalies. We identify the top three anomalies per parameter and analyse their interactions with covariates using SHAP (Shapley Additive Explanations), enabling rapid, automated analysis of complex parameter relationships. Our method demonstrates how machine learning can enhance telemetry monitoring, offering scalable solutions for other missions with similar data challenges.

We introduce a new class of spatially stochastic physics and data informed deep latent models for parametric partial differential equations (PDEs) which operate through scalable variational neural processes. We achieve this by assigning probability measures to the spatial domain, which allows us to treat collocation grids probabilistically as random variables to be marginalised out. Adapting this spatial statistics view, we solve forward and inverse problems for parametric PDEs in a way that leads to the construction of Gaussian process models of solution fields. The implementation of these random grids poses a unique set of challenges for inverse physics informed deep learning frameworks and we propose a new architecture called Grid Invariant Convolutional Networks (GICNets) to overcome these challenges. We further show how to incorporate noisy data in a principled manner into our physics informed model to improve predictions for problems where data may be available but whose measurement location does not coincide with any fixed mesh or grid. The proposed method is tested on a nonlinear Poisson problem, Burgers equation, and Navier-Stokes equations, and we provide extensive numerical comparisons. We demonstrate significant computational advantages over current physics informed neural learning methods for parametric PDEs while improving the predictive capabilities and flexibility of these models.

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this process. We explore the potential of LLMs to generate viable hypotheses that, once validated, can expedite materials discovery. Collaborating with materials science experts, we curated a novel dataset from recent journal publications, featuring real-world goals, constraints, and methods for designing real-world applications. Using this dataset, we test LLM-based agents that generate hypotheses for achieving given goals under specific constraints. To assess the relevance and quality of these hypotheses, we propose a novel scalable evaluation metric that emulates the process a materials scientist would use to evaluate a hypothesis critically. Our curated dataset, proposed method, and evaluation framework aim to advance future research in accelerating materials discovery and design with LLMs.

Recently, many mesh-based graph neural network (GNN) models have been proposed for modeling complex high-dimensional physical systems. Remarkable achievements have been made in significantly reducing the solving time compared to traditional numerical solvers. These methods are typically designed to i) reduce the computational cost in solving physical dynamics and/or ii) propose techniques to enhance the solution accuracy in fluid and rigid body dynamics. However, it remains under-explored whether they are effective in addressing the challenges of flexible body dynamics, where instantaneous collisions occur within a very short timeframe. In this paper, we present Hierarchical Contact Mesh Transformer (HCMT), which uses hierarchical mesh structures and can learn long-range dependencies (occurred by collisions) among spatially distant positions of a body -- two close positions in a higher-level mesh correspond to two distant positions in a lower-level mesh. HCMT enables long-range interactions, and the hierarchical mesh structure quickly propagates collision effects to faraway positions. To this end, it consists of a contact mesh Transformer and a hierarchical mesh Transformer (CMT and HMT, respectively). Lastly, we propose a flexible body dynamics dataset, consisting of trajectories that reflect experimental settings frequently used in the display industry for product designs. We also compare the performance of several baselines using well-known benchmark datasets. Our results show that HCMT provides significant performance improvements over existing methods. Our code is available at https://github.com/yuyudeep/hcmt.

Astrophysical uncertainties in dark matter direct detection experiments are typically addressed by parametrizing the velocity distribution in terms of a few uncertain parameters that vary around some central values. Here we propose a method to optimize over all velocity distributions lying within a given distance measure from a central distribution. We discretize the dark matter velocity distribution as a superposition of streams, and use a variety of information divergences to parametrize its uncertainties. With this, we bracket the limits on the dark matter-nucleon and dark matter-electron scattering cross sections, when the true dark matter velocity distribution deviates from the commonly assumed Maxwell-Boltzmann form. The methodology pursued is general and could be applied to other physics scenarios where a given physical observable depends on a function that is uncertain.

Much of the success of deep learning is drawn from building architectures that properly respect underlying symmetry and structure in the data on which they operate - a set of considerations that have been united under the banner of geometric deep learning. Often problems in the physical sciences deal with relatively small sets of points in two- or three-dimensional space wherein translation, rotation, and permutation equivariance are important or even vital for models to be useful in practice. In this work, we present rotation- and permutation-equivariant architectures for deep learning on these small point clouds, composed of a set of products of terms from the geometric algebra and reductions over those products using an attention mechanism. The geometric algebra provides valuable mathematical structure by which to combine vector, scalar, and other types of geometric inputs in a systematic way to account for rotation invariance or covariance, while attention yields a powerful way to impose permutation equivariance. We demonstrate the usefulness of these architectures by training models to solve sample problems relevant to physics, chemistry, and biology.

Existing diffusion-based text-to-3D generation methods primarily focus on producing visually realistic shapes and appearances, often neglecting the physical constraints necessary for downstream tasks. Generated models frequently fail to maintain balance when placed in physics-based simulations or 3D printed. This balance is crucial for satisfying user design intentions in interactive gaming, embodied AI, and robotics, where stable models are needed for reliable interaction. Additionally, stable models ensure that 3D-printed objects, such as figurines for home decoration, can stand on their own without requiring additional supports. To fill this gap, we introduce Atlas3D, an automatic and easy-to-implement method that enhances existing Score Distillation Sampling (SDS)-based text-to-3D tools. Atlas3D ensures the generation of self-supporting 3D models that adhere to physical laws of stability under gravity, contact, and friction. Our approach combines a novel differentiable simulation-based loss function with physically inspired regularization, serving as either a refinement or a post-processing module for existing frameworks. We verify Atlas3D's efficacy through extensive generation tasks and validate the resulting 3D models in both simulated and real-world environments.

Remarkable advancements in modern generative foundation models have enabled the development of sophisticated and highly capable autonomous agents that can observe their environment, invoke tools, and communicate with other agents to solve problems. Although such agents can communicate with users through natural language, their complexity and wide-ranging failure modes present novel challenges for human-AI interaction. Building on prior research and informed by a communication grounding perspective, we contribute to the study of human-agent communication by identifying and analyzing twelve key communication challenges that these systems pose. These include challenges in conveying information from the agent to the user, challenges in enabling the user to convey information to the agent, and overarching challenges that need to be considered across all human-agent communication. We illustrate each challenge through concrete examples and identify open directions of research. Our findings provide insights into critical gaps in human-agent communication research and serve as an urgent call for new design patterns, principles, and guidelines to support transparency and control in these systems.

This work introduces a highly efficient implementation of the transformer architecture on a Field-Programmable Gate Array (FPGA) by using the hls4ml tool. Given the demonstrated effectiveness of transformer models in addressing a wide range of problems, their application in experimental triggers within particle physics becomes a subject of significant interest. In this work, we have implemented critical components of a transformer model, such as multi-head attention and softmax layers. To evaluate the effectiveness of our implementation, we have focused on a particle physics jet flavor tagging problem, employing a public dataset. We recorded latency under 2 mus on the Xilinx UltraScale+ FPGA, which is compatible with hardware trigger requirements at the CERN Large Hadron Collider experiments.

Regardless of the particular task we want them to perform in an environment, there are often shared safety constraints we want our agents to respect. For example, regardless of whether it is making a sandwich or clearing the table, a kitchen robot should not break a plate. Manually specifying such a constraint can be both time-consuming and error-prone. We show how to learn constraints from expert demonstrations of safe task completion by extending inverse reinforcement learning (IRL) techniques to the space of constraints. Intuitively, we learn constraints that forbid highly rewarding behavior that the expert could have taken but chose not to. Unfortunately, the constraint learning problem is rather ill-posed and typically leads to overly conservative constraints that forbid all behavior that the expert did not take. We counter this by leveraging diverse demonstrations that naturally occur in multi-task settings to learn a tighter set of constraints. We validate our method with simulation experiments on high-dimensional continuous control tasks.

Energy-Based Models (EBMs) have emerged as a powerful framework in the realm of generative modeling, offering a unique perspective that aligns closely with principles of statistical mechanics. This review aims to provide physicists with a comprehensive understanding of EBMs, delineating their connection to other generative models such as Generative Adversarial Networks (GANs), Variational Autoencoders (VAEs), and Normalizing Flows. We explore the sampling techniques crucial for EBMs, including Markov Chain Monte Carlo (MCMC) methods, and draw parallels between EBM concepts and statistical mechanics, highlighting the significance of energy functions and partition functions. Furthermore, we delve into state-of-the-art training methodologies for EBMs, covering recent advancements and their implications for enhanced model performance and efficiency. This review is designed to clarify the often complex interconnections between these models, which can be challenging due to the diverse communities working on the topic.

The recent LLMs like GPT-4 and PaLM-2 have made tremendous progress in solving fundamental math problems like GSM8K by achieving over 90\% accuracy. However, their capabilities to solve more challenging math problems which require domain-specific knowledge (i.e. theorem) have yet to be investigated. In this paper, we introduce TheoremQA, the first theorem-driven question-answering dataset designed to evaluate AI models' capabilities to apply theorems to solve challenging science problems. \dataset is curated by domain experts containing 800 high-quality questions covering 350 theoremse.g. Taylor's theorem, Lagrange's theorem, Huffman coding, Quantum Theorem, Elasticity Theorem, etc from Math, Physics, EE\&CS, and Finance. We evaluate a wide spectrum of 16 large language and code models with different prompting strategies like Chain-of-Thoughts and Program-of-Thoughts. We found that GPT-4's capabilities to solve these problems are unparalleled, achieving an accuracy of 51\% with Program-of-Thoughts Prompting. All the existing open-sourced models are below 15\%, barely surpassing the random-guess baseline. Given the diversity and broad coverage of \dataset, we believe it can be used as a better benchmark to evaluate LLMs' capabilities to solve challenging science problems. The data and code are released in https://github.com/wenhuchen/TheoremQA.

Machine learning based surrogate models offer researchers powerful tools for accelerating simulation-based workflows. However, as standard datasets in this space often cover small classes of physical behavior, it can be difficult to evaluate the efficacy of new approaches. To address this gap, we introduce the Well: a large-scale collection of datasets containing numerical simulations of a wide variety of spatiotemporal physical systems. The Well draws from domain experts and numerical software developers to provide 15TB of data across 16 datasets covering diverse domains such as biological systems, fluid dynamics, acoustic scattering, as well as magneto-hydrodynamic simulations of extra-galactic fluids or supernova explosions. These datasets can be used individually or as part of a broader benchmark suite. To facilitate usage of the Well, we provide a unified PyTorch interface for training and evaluating models. We demonstrate the function of this library by introducing example baselines that highlight the new challenges posed by the complex dynamics of the Well. The code and data is available at https://github.com/PolymathicAI/the_well.

Large Language Models (LLMs) have demonstrated remarkable performance on various quantitative reasoning and knowledge benchmarks. However, many of these benchmarks are losing utility as LLMs get increasingly high scores, despite not yet reaching expert performance in these domains. We introduce ARB, a novel benchmark composed of advanced reasoning problems in multiple fields. ARB presents a more challenging test than prior benchmarks, featuring problems in mathematics, physics, biology, chemistry, and law. As a subset of ARB, we introduce a challenging set of math and physics problems which require advanced symbolic reasoning and domain knowledge. We evaluate recent models such as GPT-4 and Claude on ARB and demonstrate that current models score well below 50% on more demanding tasks. In order to improve both automatic and assisted evaluation capabilities, we introduce a rubric-based evaluation approach, allowing GPT-4 to score its own intermediate reasoning steps. Further, we conduct a human evaluation of the symbolic subset of ARB, finding promising agreement between annotators and GPT-4 rubric evaluation scores.

Systems of interacting objects often evolve under the influence of field effects that govern their dynamics, yet previous works have abstracted away from such effects, and assume that systems evolve in a vacuum. In this work, we focus on discovering these fields, and infer them from the observed dynamics alone, without directly observing them. We theorize the presence of latent force fields, and propose neural fields to learn them. Since the observed dynamics constitute the net effect of local object interactions and global field effects, recently popularized equivariant networks are inapplicable, as they fail to capture global information. To address this, we propose to disentangle local object interactions -- which are SE(n) equivariant and depend on relative states -- from external global field effects -- which depend on absolute states. We model interactions with equivariant graph networks, and combine them with neural fields in a novel graph network that integrates field forces. Our experiments show that we can accurately discover the underlying fields in charged particles settings, traffic scenes, and gravitational n-body problems, and effectively use them to learn the system and forecast future trajectories.

Recent advancements have seen Large Language Models (LLMs) and Large Multimodal Models (LMMs) surpassing general human capabilities in various tasks, approaching the proficiency level of human experts across multiple domains. With traditional benchmarks becoming less challenging for these models, new rigorous challenges are essential to gauge their advanced abilities. In this work, we present OlympiadBench, an Olympiad-level bilingual multimodal scientific benchmark, featuring 8,476 problems from Olympiad-level mathematics and physics competitions, including the Chinese college entrance exam. Each problem is detailed with expert-level annotations for step-by-step reasoning. Evaluating top-tier models on OlympiadBench, we implement a comprehensive assessment methodology to accurately evaluate model responses. Notably, the best-performing model, GPT-4V, attains an average score of 17.97% on OlympiadBench, with a mere 10.74% in physics, highlighting the benchmark rigor and the intricacy of physical reasoning. Our analysis orienting GPT-4V points out prevalent issues with hallucinations, knowledge omissions, and logical fallacies. We hope that our challenging benchmark can serve as a valuable resource for helping future AGI research endeavors. The data and evaluation code are available at https://github.com/OpenBMB/OlympiadBench

Numerical simulations in climate, chemistry, or astrophysics are computationally too expensive for uncertainty quantification or parameter-exploration at high-resolution. Reduced-order or surrogate models are multiple orders of magnitude faster, but traditional surrogates are inflexible or inaccurate and pure machine learning (ML)-based surrogates too data-hungry. We propose a hybrid, flexible surrogate model that exploits known physics for simulating large-scale dynamics and limits learning to the hard-to-model term, which is called parametrization or closure and captures the effect of fine- onto large-scale dynamics. Leveraging neural operators, we are the first to learn grid-independent, non-local, and flexible parametrizations. Our multiscale neural operator is motivated by a rich literature in multiscale modeling, has quasilinear runtime complexity, is more accurate or flexible than state-of-the-art parametrizations and demonstrated on the chaotic equation multiscale Lorenz96.

Interestingly, LLMs yet struggle with some basic tasks that humans find trivial to handle, e.g., counting the number of character r's in the word "strawberry". There are several popular conjectures (e.g., tokenization, architecture and training data) regarding the reason for deficiency of LLMs in simple word-based counting problems, sharing the similar belief that such failure stems from model pretraining hence probably inevitable during deployment. In this paper, we carefully design multiple evaluation settings to investigate validity of prevalent conjectures. Meanwhile, we measure transferability of advanced mathematical and coding reasoning capabilities from specialized LLMs to simple counting tasks. Although specialized LLMs suffer from counting problems as well, we find conjectures about inherent deficiency of LLMs invalid and further seek opportunities to elicit knowledge and capabilities from LLMs that are beneficial to counting tasks. Compared with strategies such as finetuning and in-context learning that are commonly adopted to enhance performance on new or challenging tasks, we show that engaging reasoning is the most robust and efficient way to help LLMs better perceive tasks with more accurate responses. We hope our conjecture validation design could provide insights into the study of future critical failure modes of LLMs. Based on challenges in transferring advanced capabilities to much simpler tasks, we call for more attention to model capability acquisition and evaluation. We also highlight the importance of cultivating consciousness of "reasoning before responding" during model pretraining.

The analysis of parametric and non-parametric uncertainties of very large dynamical systems requires the construction of a stochastic model of said system. Linear approaches relying on random matrix theory and principal componant analysis can be used when systems undergo low-frequency vibrations. In the case of fast dynamics and wave propagation, we investigate a random generator of boundary conditions for fast submodels by using machine learning. We show that the use of non-linear techniques in machine learning and data-driven methods is highly relevant. Physics-informed neural networks is a possible choice for a data-driven method to replace linear modal analysis. An architecture that support a random component is necessary for the construction of the stochastic model of the physical system for non-parametric uncertainties, since the goal is to learn the underlying probabilistic distribution of uncertainty in the data. Generative Adversarial Networks (GANs) are suited for such applications, where the Wasserstein-GAN with gradient penalty variant offers improved convergence results for our problem. The objective of our approach is to train a GAN on data from a finite element method code (Fenics) so as to extract stochastic boundary conditions for faster finite element predictions on a submodel. The submodel and the training data have both the same geometrical support. It is a zone of interest for uncertainty quantification and relevant to engineering purposes. In the exploitation phase, the framework can be viewed as a randomized and parametrized simulation generator on the submodel, which can be used as a Monte Carlo estimator.

The capability to transfer mastered skills to accomplish a range of similar yet novel tasks is crucial for intelligent robots. In this work, we introduce Diff-Transfer, a novel framework leveraging differentiable physics simulation to efficiently transfer robotic skills. Specifically, Diff-Transfer discovers a feasible path within the task space that brings the source task to the target task. At each pair of adjacent points along this task path, which is two sub-tasks, Diff-Transfer adapts known actions from one sub-task to tackle the other sub-task successfully. The adaptation is guided by the gradient information from differentiable physics simulations. We propose a novel path-planning method to generate sub-tasks, leveraging Q-learning with a task-level state and reward. We implement our framework in simulation experiments and execute four challenging transfer tasks on robotic manipulation, demonstrating the efficacy of Diff-Transfer through comprehensive experiments. Supplementary and Videos are on the website https://sites.google.com/view/difftransfer

Creating fast and accurate force fields is a long-standing challenge in computational chemistry and materials science. Recently, several equivariant message passing neural networks (MPNNs) have been shown to outperform models built using other approaches in terms of accuracy. However, most MPNNs suffer from high computational cost and poor scalability. We propose that these limitations arise because MPNNs only pass two-body messages leading to a direct relationship between the number of layers and the expressivity of the network. In this work, we introduce MACE, a new equivariant MPNN model that uses higher body order messages. In particular, we show that using four-body messages reduces the required number of message passing iterations to just two, resulting in a fast and highly parallelizable model, reaching or exceeding state-of-the-art accuracy on the rMD17, 3BPA, and AcAc benchmark tasks. We also demonstrate that using higher order messages leads to an improved steepness of the learning curves.

Nonlinear model order reduction has opened the door to parameter optimization and uncertainty quantification in complex physics problems governed by nonlinear equations. In particular, the computational cost of solving these equations can be reduced by means of local reduced-order bases. This article examines the benefits of a physics-informed cluster analysis for the construction of cluster-specific reduced-order bases. We illustrate that the choice of the dissimilarity measure for clustering is fundamental and highly affects the performances of the local reduced-order bases. It is shown that clustering with an angle-based dissimilarity on simulation data efficiently decreases the intra-cluster Kolmogorov N-width. Additionally, an a priori efficiency criterion is introduced to assess the relevance of a ROM-net, a methodology for the reduction of nonlinear physics problems introduced in our previous work in [T. Daniel, F. Casenave, N. Akkari, D. Ryckelynck, Model order reduction assisted by deep neural networks (ROM-net), Advanced Modeling and Simulation in Engineering Sciences 7 (16), 2020]. This criterion also provides engineers with a very practical method for ROM-nets' hyperparameters calibration under constrained computational costs for the training phase. On five different physics problems, our physics-informed clustering strategy significantly outperforms classic strategies for the construction of local reduced-order bases in terms of projection errors.

The abundance of data has given machine learning considerable momentum in natural sciences and engineering, though modeling of physical processes is often difficult. A particularly tough problem is the efficient representation of geometric boundaries. Triangularized geometric boundaries are well understood and ubiquitous in engineering applications. However, it is notoriously difficult to integrate them into machine learning approaches due to their heterogeneity with respect to size and orientation. In this work, we introduce an effective theory to model particle-boundary interactions, which leads to our new Boundary Graph Neural Networks (BGNNs) that dynamically modify graph structures to obey boundary conditions. The new BGNNs are tested on complex 3D granular flow processes of hoppers, rotating drums and mixers, which are all standard components of modern industrial machinery but still have complicated geometry. BGNNs are evaluated in terms of computational efficiency as well as prediction accuracy of particle flows and mixing entropies. BGNNs are able to accurately reproduce 3D granular flows within simulation uncertainties over hundreds of thousands of simulation timesteps. Most notably, in our experiments, particles stay within the geometric objects without using handcrafted conditions or restrictions.

We propose a hybrid neural network (NN) and PDE approach for learning generalizable PDE dynamics from motion observations. Many NN approaches learn an end-to-end model that implicitly models both the governing PDE and constitutive models (or material models). Without explicit PDE knowledge, these approaches cannot guarantee physical correctness and have limited generalizability. We argue that the governing PDEs are often well-known and should be explicitly enforced rather than learned. Instead, constitutive models are particularly suitable for learning due to their data-fitting nature. To this end, we introduce a new framework termed "Neural Constitutive Laws" (NCLaw), which utilizes a network architecture that strictly guarantees standard constitutive priors, including rotation equivariance and undeformed state equilibrium. We embed this network inside a differentiable simulation and train the model by minimizing a loss function based on the difference between the simulation and the motion observation. We validate NCLaw on various large-deformation dynamical systems, ranging from solids to fluids. After training on a single motion trajectory, our method generalizes to new geometries, initial/boundary conditions, temporal ranges, and even multi-physics systems. On these extremely out-of-distribution generalization tasks, NCLaw is orders-of-magnitude more accurate than previous NN approaches. Real-world experiments demonstrate our method's ability to learn constitutive laws from videos.

We introduce a new challenge to test the STEM skills of neural models. The problems in the real world often require solutions, combining knowledge from STEM (science, technology, engineering, and math). Unlike existing datasets, our dataset requires the understanding of multimodal vision-language information of STEM. Our dataset features one of the largest and most comprehensive datasets for the challenge. It includes 448 skills and 1,073,146 questions spanning all STEM subjects. Compared to existing datasets that often focus on examining expert-level ability, our dataset includes fundamental skills and questions designed based on the K-12 curriculum. We also add state-of-the-art foundation models such as CLIP and GPT-3.5-Turbo to our benchmark. Results show that the recent model advances only help master a very limited number of lower grade-level skills (2.5% in the third grade) in our dataset. In fact, these models are still well below (averaging 54.7%) the performance of elementary students, not to mention near expert-level performance. To understand and increase the performance on our dataset, we teach the models on a training split of our dataset. Even though we observe improved performance, the model performance remains relatively low compared to average elementary students. To solve STEM problems, we will need novel algorithmic innovations from the community.

Modern climate projections lack adequate spatial and temporal resolution due to computational constraints. A consequence is inaccurate and imprecise predictions of critical processes such as storms. Hybrid methods that combine physics with machine learning (ML) have introduced a new generation of higher fidelity climate simulators that can sidestep Moore's Law by outsourcing compute-hungry, short, high-resolution simulations to ML emulators. However, this hybrid ML-physics simulation approach requires domain-specific treatment and has been inaccessible to ML experts because of lack of training data and relevant, easy-to-use workflows. We present ClimSim, the largest-ever dataset designed for hybrid ML-physics research. It comprises multi-scale climate simulations, developed by a consortium of climate scientists and ML researchers. It consists of 5.7 billion pairs of multivariate input and output vectors that isolate the influence of locally-nested, high-resolution, high-fidelity physics on a host climate simulator's macro-scale physical state. The dataset is global in coverage, spans multiple years at high sampling frequency, and is designed such that resulting emulators are compatible with downstream coupling into operational climate simulators. We implement a range of deterministic and stochastic regression baselines to highlight the ML challenges and their scoring. The data (https://huggingface.co/datasets/LEAP/ClimSim_high-res, https://huggingface.co/datasets/LEAP/ClimSim_low-res, and https://huggingface.co/datasets/LEAP/ClimSim_low-res_aqua-planet) and code (https://leap-stc.github.io/ClimSim) are released openly to support the development of hybrid ML-physics and high-fidelity climate simulations for the benefit of science and society.

Recent advances in artificial intelligence have been driven by the presence of increasingly realistic and complex simulated environments. However, many of the existing environments provide either unrealistic visuals, inaccurate physics, low task complexity, restricted agent perspective, or a limited capacity for interaction among artificial agents. Furthermore, many platforms lack the ability to flexibly configure the simulation, making the simulated environment a black-box from the perspective of the learning system. In this work, we propose a novel taxonomy of existing simulation platforms and discuss the highest level class of general platforms which enable the development of learning environments that are rich in visual, physical, task, and social complexity. We argue that modern game engines are uniquely suited to act as general platforms and as a case study examine the Unity engine and open source Unity ML-Agents Toolkit. We then survey the research enabled by Unity and the Unity ML-Agents Toolkit, discussing the kinds of research a flexible, interactive and easily configurable general platform can facilitate.

Air quality prediction and modelling plays a pivotal role in public health and environment management, for individuals and authorities to make informed decisions. Although traditional data-driven models have shown promise in this domain, their long-term prediction accuracy can be limited, especially in scenarios with sparse or incomplete data and they often rely on black-box deep learning structures that lack solid physical foundation leading to reduced transparency and interpretability in predictions. To address these limitations, this paper presents a novel approach named Physics guided Neural Network for Air Quality Prediction (AirPhyNet). Specifically, we leverage two well-established physics principles of air particle movement (diffusion and advection) by representing them as differential equation networks. Then, we utilize a graph structure to integrate physics knowledge into a neural network architecture and exploit latent representations to capture spatio-temporal relationships within the air quality data. Experiments on two real-world benchmark datasets demonstrate that AirPhyNet outperforms state-of-the-art models for different testing scenarios including different lead time (24h, 48h, 72h), sparse data and sudden change prediction, achieving reduction in prediction errors up to 10%. Moreover, a case study further validates that our model captures underlying physical processes of particle movement and generates accurate predictions with real physical meaning.

In this work, we present a novel physics-based data-driven framework for reduced-order modeling of laser ignition in a model rocket combustor based on parameterized neural ordinary differential equations (PNODE). Deep neural networks are embedded as functions of high-dimensional parameters of laser ignition to predict various terms in a 0D flow model including the heat source function, pre-exponential factors, and activation energy. Using the governing equations of a 0D flow model, our PNODE needs only a limited number of training samples and predicts trajectories of various quantities such as temperature, pressure, and mass fractions of species while satisfying physical constraints. We validate our physics-based PNODE on solution snapshots of high-fidelity Computational Fluid Dynamics (CFD) simulations of laser-induced ignition in a prototype rocket combustor. We compare the performance of our physics-based PNODE with that of kernel ridge regression and fully connected neural networks. Our results show that our physics-based PNODE provides solutions with lower mean absolute errors of average temperature over time, thus improving the prediction of successful laser ignition with high-dimensional parameters.

Earth system models suffer from various structural and parametric errors in their representation of nonlinear, multi-scale processes, leading to uncertainties in their long-term projections. The effects of many of these errors (particularly those due to fast physics) can be quantified in short-term simulations, e.g., as differences between the predicted and observed states (analysis increments). With the increase in the availability of high-quality observations and simulations, learning nudging from these increments to correct model errors has become an active research area. However, most studies focus on using neural networks, which while powerful, are hard to interpret, are data-hungry, and poorly generalize out-of-distribution. Here, we show the capabilities of Model Error Discovery with Interpretability and Data Assimilation (MEDIDA), a general, data-efficient framework that uses sparsity-promoting equation-discovery techniques to learn model errors from analysis increments. Using two-layer quasi-geostrophic turbulence as the test case, MEDIDA is shown to successfully discover various linear and nonlinear structural/parametric errors when full observations are available. Discovery from spatially sparse observations is found to require highly accurate interpolation schemes. While NNs have shown success as interpolators in recent studies, here, they are found inadequate due to their inability to accurately represent small scales, a phenomenon known as spectral bias. We show that a general remedy, adding a random Fourier feature layer to the NN, resolves this issue enabling MEDIDA to successfully discover model errors from sparse observations. These promising results suggest that with further development, MEDIDA could be scaled up to models of the Earth system and real observations.

The discovery of novel materials and functional molecules can help to solve some of society's most urgent challenges, ranging from efficient energy harvesting and storage to uncovering novel pharmaceutical drug candidates. Traditionally matter engineering -- generally denoted as inverse design -- was based massively on human intuition and high-throughput virtual screening. The last few years have seen the emergence of significant interest in computer-inspired designs based on evolutionary or deep learning methods. The major challenge here is that the standard strings molecular representation SMILES shows substantial weaknesses in that task because large fractions of strings do not correspond to valid molecules. Here, we solve this problem at a fundamental level and introduce SELFIES (SELF-referencIng Embedded Strings), a string-based representation of molecules which is 100\% robust. Every SELFIES string corresponds to a valid molecule, and SELFIES can represent every molecule. SELFIES can be directly applied in arbitrary machine learning models without the adaptation of the models; each of the generated molecule candidates is valid. In our experiments, the model's internal memory stores two orders of magnitude more diverse molecules than a similar test with SMILES. Furthermore, as all molecules are valid, it allows for explanation and interpretation of the internal working of the generative models.

We present a web-based software tool, the Virtual Quantum Optics Laboratory (VQOL), that may be used for designing and executing realistic simulations of quantum optics experiments. A graphical user interface allows one to rapidly build and configure a variety of different optical experiments, while the runtime environment provides unique capabilities for visualization and analysis. All standard linear optical components are available as well as sources of thermal, coherent, and entangled Gaussian states. A unique aspect of VQOL is the introduction of non-Gaussian measurements using detectors modeled as deterministic devices that "click" when the amplitude of the light falls above a given threshold. We describe the underlying theoretical models and provide several illustrative examples. We find that VQOL provides a a faithful representation of many experimental quantum optics phenomena and may serve as both a useful instructional tool for students as well as a valuable research tool for practitioners.

Learning complex dynamics driven by partial differential equations directly from data holds great promise for fast and accurate simulations of complex physical systems. In most cases, this problem can be formulated as an operator learning task, where one aims to learn the operator representing the physics of interest, which entails discretization of the continuous system. However, preserving key continuous properties at the discrete level, such as boundary conditions, and addressing physical systems with complex geometries is challenging for most existing approaches. We introduce a family of operator learning architectures, structure-preserving operator networks (SPONs), that allows to preserve key mathematical and physical properties of the continuous system by leveraging finite element (FE) discretizations of the input-output spaces. SPONs are encode-process-decode architectures that are end-to-end differentiable, where the encoder and decoder follows from the discretizations of the input-output spaces. SPONs can operate on complex geometries, enforce certain boundary conditions exactly, and offer theoretical guarantees. Our framework provides a flexible way of devising structure-preserving architectures tailored to specific applications, and offers an explicit trade-off between performance and efficiency, all thanks to the FE discretization of the input-output spaces. Additionally, we introduce a multigrid-inspired SPON architecture that yields improved performance at higher efficiency. Finally, we release a software to automate the design and training of SPON architectures.

The rapid development in large language models (LLMs) has transformed the landscape of natural language processing and understanding (NLP/NLU), offering significant benefits across various domains. However, when applied to scientific research, these powerful models exhibit critical failure modes related to scientific integrity and trustworthiness. Existing general-purpose LLM guardrails are insufficient to address these unique challenges in the scientific domain. We provide comprehensive guidelines for deploying LLM guardrails in the scientific domain. We identify specific challenges -- including time sensitivity, knowledge contextualization, conflict resolution, and intellectual property concerns -- and propose a guideline framework for the guardrails that can align with scientific needs. These guardrail dimensions include trustworthiness, ethics & bias, safety, and legal aspects. We also outline in detail the implementation strategies that employ white-box, black-box, and gray-box methodologies that can be enforced within scientific contexts.

Learning physical simulations has been an essential and central aspect of many recent research efforts in machine learning, particularly for Navier-Stokes-based fluid mechanics. Classic numerical solvers have traditionally been computationally expensive and challenging to use in inverse problems, whereas Neural solvers aim to address both concerns through machine learning. We propose a general formulation for continuous convolutions using separable basis functions as a superset of existing methods and evaluate a large set of basis functions in the context of (a) a compressible 1D SPH simulation, (b) a weakly compressible 2D SPH simulation, and (c) an incompressible 2D SPH Simulation. We demonstrate that even and odd symmetries included in the basis functions are key aspects of stability and accuracy. Our broad evaluation shows that Fourier-based continuous convolutions outperform all other architectures regarding accuracy and generalization. Finally, using these Fourier-based networks, we show that prior inductive biases, such as window functions, are no longer necessary. An implementation of our approach, as well as complete datasets and solver implementations, is available at https://github.com/tum-pbs/SFBC.

This concept paper aims to provide a brief outline of quantum computers, explore existing methods of quantum image classification techniques, so focusing on remote sensing applications, and discuss the bottlenecks of performing these algorithms on currently available open source platforms. Initial results demonstrate feasibility. Next steps include expanding the size of the quantum hidden layer and increasing the variety of output image options.

Hall effect thrusters are one of the most versatile and popular electric propulsion systems for space use. Industry trends towards interplanetary missions arise advances in design development of such propulsion systems. It is understood that correct sizing of discharge channel in Hall effect thruster impact performance greatly. Since the complete physics model of such propulsion system is not yet optimized for fast computations and design iterations, most thrusters are being designed using so-called scaling laws. But this work focuses on rather novel approach, which is outlined less frequently than ordinary scaling design approach in literature. Using deep machine learning it is possible to create predictive performance model, which can be used to effortlessly get design of required hall thruster with required characteristics using way less computational power than design from scratch and way more flexible than usual scaling approach.

We introduce a large-scale dataset of math word problems and an interpretable neural math problem solver that learns to map problems to operation programs. Due to annotation challenges, current datasets in this domain have been either relatively small in scale or did not offer precise operational annotations over diverse problem types. We introduce a new representation language to model precise operation programs corresponding to each math problem that aim to improve both the performance and the interpretability of the learned models. Using this representation language, our new dataset, MathQA, significantly enhances the AQuA dataset with fully-specified operational programs. We additionally introduce a neural sequence-to-program model enhanced with automatic problem categorization. Our experiments show improvements over competitive baselines in our MathQA as well as the AQuA dataset. The results are still significantly lower than human performance indicating that the dataset poses new challenges for future research. Our dataset is available at: https://math-qa.github.io/math-QA/

The planning and control of a robot swarm in a complex environment have attracted increasing attention. To this end, the idea of virtual tubes has been taken up in our previous work. Specifically, a virtual tube with varying widths has been planned to avoid collisions with obstacles in a complex environment. Based on the planned virtual tube for a large number of speed-constrained robots, the average forward speed and density along the virtual tube are further planned in this paper to ensure safety and improve efficiency. Compared with the existing methods, the proposed method is based on global information and can be applied to traversing narrow spaces for speed-constrained robot swarms. Numerical simulations and experiments are conducted to show that the safety and efficiency of the passing-through process are improved. A video about simulations and experiments is available on https://youtu.be/lJHdMQMqSpc.

This paper introduces a novel Hamiltonian-inspired neural network approach to credit scoring, designed to address the challenges of class imbalance and out-of-time (OOT) prediction in financial risk management. Drawing from concepts in Hamiltonian mechanics, we develop a symplectic optimizer and a new loss function to capture the complex dynamics of credit risk evolution. Using the Freddie Mac Single-Family Loan-Level Dataset, we evaluate our model's performance against other machine learning approaches. Our method shows superior discriminative power in OOT scenarios, as measured by the Area Under the Curve (AUC), indicating better ranking ability and robustness to class imbalance. The Hamiltonian-inspired approach shows particular strength in maintaining consistent performance between in-sample and OOT test sets, suggesting improved generalization to future, unseen data. These findings suggest that physics-inspired techniques offer a promising direction for developing more robust and reliable credit scoring models, particularly in uncertain economic situations.

While the popularity of physics-informed neural networks (PINNs) is steadily rising, to this date PINNs have not been successful in simulating dynamical systems whose solution exhibits multi-scale, chaotic or turbulent behavior. In this work we attribute this shortcoming to the inability of existing PINNs formulations to respect the spatio-temporal causal structure that is inherent to the evolution of physical systems. We argue that this is a fundamental limitation and a key source of error that can ultimately steer PINN models to converge towards erroneous solutions. We address this pathology by proposing a simple re-formulation of PINNs loss functions that can explicitly account for physical causality during model training. We demonstrate that this simple modification alone is enough to introduce significant accuracy improvements, as well as a practical quantitative mechanism for assessing the convergence of a PINNs model. We provide state-of-the-art numerical results across a series of benchmarks for which existing PINNs formulations fail, including the chaotic Lorenz system, the Kuramoto-Sivashinsky equation in the chaotic regime, and the Navier-Stokes equations in the turbulent regime. To the best of our knowledge, this is the first time that PINNs have been successful in simulating such systems, introducing new opportunities for their applicability to problems of industrial complexity.

An obstacle to artificial general intelligence is set by continual learning of multiple tasks of different nature. Recently, various heuristic tricks, both from machine learning and from neuroscience angles, were proposed, but they lack a unified theory ground. Here, we focus on continual learning in single-layered and multi-layered neural networks of binary weights. A variational Bayesian learning setting is thus proposed, where the neural networks are trained in a field-space, rather than gradient-ill-defined discrete-weight space, and furthermore, weight uncertainty is naturally incorporated, and modulates synaptic resources among tasks. From a physics perspective, we translate the variational continual learning into Franz-Parisi thermodynamic potential framework, where previous task knowledge acts as a prior and a reference as well. We thus interpret the continual learning of the binary perceptron in a teacher-student setting as a Franz-Parisi potential computation. The learning performance can then be analytically studied with mean-field order parameters, whose predictions coincide with numerical experiments using stochastic gradient descent methods. Based on the variational principle and Gaussian field approximation of internal preactivations in hidden layers, we also derive the learning algorithm considering weight uncertainty, which solves the continual learning with binary weights using multi-layered neural networks, and performs better than the currently available metaplasticity algorithm. Our proposed principled frameworks also connect to elastic weight consolidation, weight-uncertainty modulated learning, and neuroscience inspired metaplasticity, providing a theory-grounded method for the real-world multi-task learning with deep networks.

Our work presents a novel angle for evaluating language models' (LMs) mathematical abilities, by investigating whether they can discern skills and concepts enabled by math content. We contribute two datasets: one consisting of 385 fine-grained descriptions of K-12 math skills and concepts, or standards, from Achieve the Core (ATC), and another of 9.9K problems labeled with these standards (MathFish). Working with experienced teachers, we find that LMs struggle to tag and verify standards linked to problems, and instead predict labels that are close to ground truth, but differ in subtle ways. We also show that LMs often generate problems that do not fully align with standards described in prompts. Finally, we categorize problems in GSM8k using math standards, allowing us to better understand why some problems are more difficult to solve for models than others.

In the face of escalating climate changes, typhoon intensities and their ensuing damage have surged. Accurate trajectory prediction is crucial for effective damage control. Traditional physics-based models, while comprehensive, are computationally intensive and rely heavily on the expertise of forecasters. Contemporary data-driven methods often rely on reanalysis data, which can be considered to be the closest to the true representation of weather conditions. However, reanalysis data is not produced in real-time and requires time for adjustment because prediction models are calibrated with observational data. This reanalysis data, such as ERA5, falls short in challenging real-world situations. Optimal preparedness necessitates predictions at least 72 hours in advance, beyond the capabilities of standard physics models. In response to these constraints, we present an approach that harnesses real-time Unified Model (UM) data, sidestepping the limitations of reanalysis data. Our model provides predictions at 6-hour intervals for up to 72 hours in advance and outperforms both state-of-the-art data-driven methods and numerical weather prediction models. In line with our efforts to mitigate adversities inflicted by typhoons, we release our preprocessed PHYSICS TRACK dataset, which includes ERA5 reanalysis data, typhoon best-track, and UM forecast data.

Scientific Machine Learning (SciML) is concerned with the development of learned emulators of physical systems governed by partial differential equations (PDE). In application domains such as weather forecasting, molecular dynamics, and inverse design, ML-based surrogate models are increasingly used to augment or replace inefficient and often non-differentiable numerical simulation algorithms. While a number of ML-based methods for approximating the solutions of PDEs have been proposed in recent years, they typically do not adapt to the parameters of the PDEs, making it difficult to generalize to PDE parameters not seen during training. We propose a Channel Attention mechanism guided by PDE Parameter Embeddings (CAPE) component for neural surrogate models and a simple yet effective curriculum learning strategy. The CAPE module can be combined with neural PDE solvers allowing them to adapt to unseen PDE parameters. The curriculum learning strategy provides a seamless transition between teacher-forcing and fully auto-regressive training. We compare CAPE in conjunction with the curriculum learning strategy using a popular PDE benchmark and obtain consistent and significant improvements over the baseline models. The experiments also show several advantages of CAPE, such as its increased ability to generalize to unseen PDE parameters without large increases inference time and parameter count.

Machine-learned force fields have transformed the atomistic modelling of materials by enabling simulations of ab initio quality on unprecedented time and length scales. However, they are currently limited by: (i) the significant computational and human effort that must go into development and validation of potentials for each particular system of interest; and (ii) a general lack of transferability from one chemical system to the next. Here, using the state-of-the-art MACE architecture we introduce a single general-purpose ML model, trained on a public database of 150k inorganic crystals, that is capable of running stable molecular dynamics on molecules and materials. We demonstrate the power of the MACE-MP-0 model -- and its qualitative and at times quantitative accuracy -- on a diverse set problems in the physical sciences, including the properties of solids, liquids, gases, and chemical reactions. The model can be applied out of the box and as a starting or "foundation model" for any atomistic system of interest and is thus a step towards democratising the revolution of ML force fields by lowering the barriers to entry.

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational quantum learning models to predict potential energy surfaces and atomic forces from ab initio training data. However, the trainability and scalability of such models are still limited, due to both theoretical and practical barriers. Inspired by recent developments in geometric classical and quantum machine learning, here we design quantum neural networks that explicitly incorporate, as a data-inspired prior, an extensive set of physically relevant symmetries. We find that our invariant quantum learning models outperform their more generic counterparts on individual molecules of growing complexity. Furthermore, we study a water dimer as a minimal example of a system with multiple components, showcasing the versatility of our proposed approach and opening the way towards larger simulations. Our results suggest that molecular force fields generation can significantly profit from leveraging the framework of geometric quantum machine learning, and that chemical systems represent, in fact, an interesting and rich playground for the development and application of advanced quantum machine learning tools.

Machine learning (ML) systems are rapidly increasing in size, are acquiring new capabilities, and are increasingly deployed in high-stakes settings. As with other powerful technologies, safety for ML should be a leading research priority. In response to emerging safety challenges in ML, such as those introduced by recent large-scale models, we provide a new roadmap for ML Safety and refine the technical problems that the field needs to address. We present four problems ready for research, namely withstanding hazards ("Robustness"), identifying hazards ("Monitoring"), reducing inherent model hazards ("Alignment"), and reducing systemic hazards ("Systemic Safety"). Throughout, we clarify each problem's motivation and provide concrete research directions.

We introduce Poseidon, a foundation model for learning the solution operators of PDEs. It is based on a multiscale operator transformer, with time-conditioned layer norms that enable continuous-in-time evaluations. A novel training strategy leveraging the semi-group property of time-dependent PDEs to allow for significant scaling-up of the training data is also proposed. Poseidon is pretrained on a diverse, large scale dataset for the governing equations of fluid dynamics. It is then evaluated on a suite of 15 challenging downstream tasks that include a wide variety of PDE types and operators. We show that Poseidon exhibits excellent performance across the board by outperforming baselines significantly, both in terms of sample efficiency and accuracy. Poseidon also generalizes very well to new physics that is not seen during pretraining. Moreover, Poseidon scales with respect to model and data size, both for pretraining and for downstream tasks. Taken together, our results showcase the surprising ability of Poseidon to learn effective representations from a very small set of PDEs during pretraining in order to generalize well to unseen and unrelated PDEs downstream, demonstrating its potential as an effective, general purpose PDE foundation model. Finally, the Poseidon model as well as underlying pretraining and downstream datasets are open sourced, with code being available at https://github.com/camlab-ethz/poseidon and pretrained models and datasets at https://huggingface.co/camlab-ethz.

We present a neural operator architecture to simulate Lagrangian dynamics, such as fluid flow, granular flows, and elastoplasticity. Traditional numerical methods, such as the finite element method (FEM), suffer from long run times and large memory consumption. On the other hand, approaches based on graph neural networks are faster but still suffer from long computation times on dense graphs, which are often required for high-fidelity simulations. Our model, GIOROM or Graph Interaction Operator for Reduced-Order Modeling, learns temporal dynamics within a reduced-order setting, capturing spatial features from a highly sparse graph representation of the input and generalizing to arbitrary spatial locations during inference. The model is geometry-aware and discretization-agnostic and can generalize to different initial conditions, velocities, and geometries after training. We show that point clouds of the order of 100,000 points can be inferred from sparse graphs with sim1000 points, with negligible change in computation time. We empirically evaluate our model on elastic solids, Newtonian fluids, Non-Newtonian fluids, Drucker-Prager granular flows, and von Mises elastoplasticity. On these benchmarks, our approach results in a 25times speedup compared to other neural network-based physics simulators while delivering high-fidelity predictions of complex physical systems and showing better performance on most benchmarks. The code and the demos are provided at https://github.com/HrishikeshVish/GIOROM.

Orientation of modern software systems towards data-intensive processing raises new difficulties in software engineering on how to build and maintain such systems. Some of the important challenges concern the design of software architecture. In this article, we survey the fundamental challenges when designing data-intensive computing systems and present some of the most popular software architectural styles together with their potential to tackle these challenges.

It is well known that the reversibility of Stokes flow makes it difficult for small microorganisms to swim. Inertial effects break this reversibility, allowing new mechanisms of propulsion and feeding. Therefore it is important to understand the effects of unsteady and fluid inertia on the dynamics of microorganisms in flow. In this work, we show how to translate known inertial effects for non-motile organisms to motile ones, from passive to active particles. The method relies on a principle used earlier by Legendre and Magnaudet (1997) to deduce inertial corrections to the lift force on a bubble from the inertial drag on a solid sphere, using the fact that small inertial effects are determined by the far field of the disturbance flow. The method allows for example to compute the inertial effect of unsteady fluid accelerations on motile organisms, and the inertial forces such organisms experience in steady shear flow. We explain why the method fails to describe the effect of convective fluid inertia.

Recent advances in large language models (LLMs) have demonstrated notable progress on many mathematical benchmarks. However, most of these benchmarks only feature problems grounded in junior and senior high school subjects, contain only multiple-choice questions, and are confined to a limited scope of elementary arithmetic operations. To address these issues, this paper introduces an expansive benchmark suite SciBench that aims to systematically examine the reasoning capabilities required for complex scientific problem solving. SciBench contains two carefully curated datasets: an open set featuring a range of collegiate-level scientific problems drawn from mathematics, chemistry, and physics textbooks, and a closed set comprising problems from undergraduate-level exams in computer science and mathematics. Based on the two datasets, we conduct an in-depth benchmark study of two representative LLMs with various prompting strategies. The results reveal that current LLMs fall short of delivering satisfactory performance, with an overall score of merely 35.80%. Furthermore, through a detailed user study, we categorize the errors made by LLMs into ten problem-solving abilities. Our analysis indicates that no single prompting strategy significantly outperforms others and some strategies that demonstrate improvements in certain problem-solving skills result in declines in other skills. We envision that SciBench will catalyze further developments in the reasoning abilities of LLMs, thereby ultimately contributing to scientific research and discovery.

Quantum Computing is a new and exciting field at the intersection of mathematics, computer science and physics. It concerns a utilization of quantum mechanics to improve the efficiency of computation. Here we present a gentle introduction to some of the ideas in quantum computing. The paper begins by motivating the central ideas of quantum mechanics and quantum computation with simple toy models. From there we move on to a formal presentation of the small fraction of (finite dimensional) quantum mechanics that we will need for basic quantum computation. Central notions of quantum architecture (qubits and quantum gates) are described. The paper ends with a presentation of one of the simplest quantum algorithms: Deutsch's algorithm. Our presentation demands neither advanced mathematics nor advanced physics.

Balancing game difficulty in video games is a key task to create interesting gaming experiences for players. Mismatching the game difficulty and a player's skill or commitment results in frustration or boredom on the player's side, and hence reduces time spent playing the game. In this work, we explore balancing game difficulty using machine learning-based agents to challenge players based on their current behavior. This is achieved by a combination of two agents, in which one learns to imitate the player, while the second is trained to beat the first. In our demo, we investigate the proposed framework for personalized dynamic difficulty adjustment of AI agents in the context of the fighting game AI competition.

We introduce a new type of programming challenge called programming puzzles, as an objective and comprehensive evaluation of program synthesis, and release an open-source dataset of Python Programming Puzzles (P3). Each puzzle is defined by a short Python program f, and the goal is to find an input which makes f return True. The puzzles are objective in that each one is specified entirely by the source code of its verifier f, so evaluating f is all that is needed to test a candidate solution. They do not require an answer key or input/output examples, nor do they depend on natural language understanding. The dataset is comprehensive in that it spans problems of a range of difficulties and domains, ranging from trivial string manipulation problems, to classic programming puzzles (e.g., Tower of Hanoi), to interview/competitive-programming problems (e.g., dynamic programming), to longstanding open problems in algorithms and mathematics (e.g., factoring). We develop baseline enumerative program synthesis, GPT-3 and Codex solvers that are capable of solving puzzles -- even without access to any reference solutions -- by learning from their own past solutions. Codex performs best, solving up to 18% of 397 test problems with a single try and 80% of the problems with 1,000 tries per problem. In a small user study, we find a positive correlation between puzzle-solving performance and coding experience, and between the puzzle difficulty for humans and AI solvers. Therefore, further improvements on P3 could have a significant impact on many program synthesis areas.

Detecting objects in real-world scenes is a complex task due to various challenges, including the vast range of object categories, and potential encounters with previously unknown or unseen objects. The challenges necessitate the development of public benchmarks and challenges to advance the field of object detection. Inspired by the success of previous COCO and LVIS Challenges, we organize the V3Det Challenge 2024 in conjunction with the 4th Open World Vision Workshop: Visual Perception via Learning in an Open World (VPLOW) at CVPR 2024, Seattle, US. This challenge aims to push the boundaries of object detection research and encourage innovation in this field. The V3Det Challenge 2024 consists of two tracks: 1) Vast Vocabulary Object Detection: This track focuses on detecting objects from a large set of 13204 categories, testing the detection algorithm's ability to recognize and locate diverse objects. 2) Open Vocabulary Object Detection: This track goes a step further, requiring algorithms to detect objects from an open set of categories, including unknown objects. In the following sections, we will provide a comprehensive summary and analysis of the solutions submitted by participants. By analyzing the methods and solutions presented, we aim to inspire future research directions in vast vocabulary and open-vocabulary object detection, driving progress in this field. Challenge homepage: https://v3det.openxlab.org.cn/challenge

Inverse design, where we seek to design input variables in order to optimize an underlying objective function, is an important problem that arises across fields such as mechanical engineering to aerospace engineering. Inverse design is typically formulated as an optimization problem, with recent works leveraging optimization across learned dynamics models. However, as models are optimized they tend to fall into adversarial modes, preventing effective sampling. We illustrate that by instead optimizing over the learned energy function captured by the diffusion model, we can avoid such adversarial examples and significantly improve design performance. We further illustrate how such a design system is compositional, enabling us to combine multiple different diffusion models representing subcomponents of our desired system to design systems with every specified component. In an N-body interaction task and a challenging 2D multi-airfoil design task, we demonstrate that by composing the learned diffusion model at test time, our method allows us to design initial states and boundary shapes that are more complex than those in the training data. Our method generalizes to more objects for N-body dataset and discovers formation flying to minimize drag in the multi-airfoil design task. Project website and code can be found at https://github.com/AI4Science-WestlakeU/cindm.

Intelligent agents powered by large language models (LLMs) have demonstrated substantial promise in autonomously conducting experiments and facilitating scientific discoveries across various disciplines. While their capabilities are promising, they also introduce novel vulnerabilities that demand careful consideration for safety. However, there exists a notable gap in the literature, as there has been no comprehensive exploration of these vulnerabilities. This position paper fills this gap by conducting a thorough examination of vulnerabilities in LLM-based agents within scientific domains, shedding light on potential risks associated with their misuse and emphasizing the need for safety measures. We begin by providing a comprehensive overview of the potential risks inherent to scientific LLM agents, taking into account user intent, the specific scientific domain, and their potential impact on the external environment. Then, we delve into the origins of these vulnerabilities and provide a scoping review of the limited existing works. Based on our analysis, we propose a triadic framework involving human regulation, agent alignment, and an understanding of environmental feedback (agent regulation) to mitigate these identified risks. Furthermore, we highlight the limitations and challenges associated with safeguarding scientific agents and advocate for the development of improved models, robust benchmarks, and comprehensive regulations to address these issues effectively.

We propose two medium-baseline, kiloton-scale neutrino experiments to study neutrinos from LHC proton-proton collisions: SINE, a surface-based scintillator panel detector observing muon neutrinos from the CMS interaction point, and UNDINE, a water Cherenkov detector submerged in lake Geneva observing all-flavor neutrinos from LHCb. Using a Monte Carlo simulation, we estimate millions of neutrino interactions during the high-luminosity LHC era. We show that these datasets can constrain neutrino cross sections, charm production in pp collisions, and strangeness enhancement as a solution to the cosmic-ray muon puzzle. SINE and UNDINE thus offer a cost-effective medium-baseline complement to the proposed short-baseline forward physics facility.

In this paper, we present the results of the NeurIPS-2022 Neural MMO Challenge, which attracted 500 participants and received over 1,600 submissions. Like the previous IJCAI-2022 Neural MMO Challenge, it involved agents from 16 populations surviving in procedurally generated worlds by collecting resources and defeating opponents. This year's competition runs on the latest v1.6 Neural MMO, which introduces new equipment, combat, trading, and a better scoring system. These elements combine to pose additional robustness and generalization challenges not present in previous competitions. This paper summarizes the design and results of the challenge, explores the potential of this environment as a benchmark for learning methods, and presents some practical reinforcement learning training approaches for complex tasks with sparse rewards. Additionally, we have open-sourced our baselines, including environment wrappers, benchmarks, and visualization tools for future research.

In modern data-driven science, reproducibility and reusability are key challenges. Scientists are well skilled in the process from data to publication. Although some publication channels require source code and data to be made accessible, rerunning and verifying experiments is usually hard due to a lack of standards. Therefore, reusing existing scientific data processing code from state-of-the-art research is hard as well. This is why we introduce CLAIMED, which has a proven track record in scientific research for addressing the repeatability and reusability issues in modern data-driven science. CLAIMED is a framework to build reusable operators and scalable scientific workflows by supporting the scientist to draw from previous work by re-composing workflows from existing libraries of coarse-grained scientific operators. Although various implementations exist, CLAIMED is programming language, scientific library, and execution environment agnostic.

Inverse design of solid-state materials with desired properties represents a formidable challenge in materials science. Although recent generative models have demonstrated potential, their adoption has been hindered by limitations such as inefficiency, architectural constraints and restricted open-source availability. The representation of crystal structures using the SLICES (Simplified Line-Input Crystal-Encoding System) notation as a string of characters enables the use of state-of-the-art natural language processing models, such as Transformers, for crystal design. Drawing inspiration from the success of GPT models in generating coherent text, we trained a generative Transformer on the next-token prediction task to generate solid-state materials with targeted properties. We demonstrate MatterGPT's capability to generate de novo crystal structures with targeted single properties, including both lattice-insensitive (formation energy) and lattice-sensitive (band gap) properties. Furthermore, we extend MatterGPT to simultaneously target multiple properties, addressing the complex challenge of multi-objective inverse design of crystals. Our approach showcases high validity, uniqueness, and novelty in generated structures, as well as the ability to generate materials with properties beyond the training data distribution. This work represents a significant step forward in computational materials discovery, offering a powerful and open tool for designing materials with tailored properties for various applications in energy, electronics, and beyond.

We identify five selected open problems in the theory of quantum information, which are rather simple to formulate, were well-studied in the literature, but are technically not easy. As these problems enjoy diverse mathematical connections, they offer a huge breakthrough potential. The first four concern existence of certain objects relevant for quantum information, namely a family of symmetric informationally complete generalized measurements in an infinite sequence of dimensions, mutually unbiased bases in dimension six, absolutely maximally entangled states for four subsystems with six levels each and bound entangled states with negative partial transpose. The fifth problem requires checking whether a certain state of a two-ququart system is 2-copy distillable. An award for solving each of them is announced.

The SoccerNet 2022 challenges were the second annual video understanding challenges organized by the SoccerNet team. In 2022, the challenges were composed of 6 vision-based tasks: (1) action spotting, focusing on retrieving action timestamps in long untrimmed videos, (2) replay grounding, focusing on retrieving the live moment of an action shown in a replay, (3) pitch localization, focusing on detecting line and goal part elements, (4) camera calibration, dedicated to retrieving the intrinsic and extrinsic camera parameters, (5) player re-identification, focusing on retrieving the same players across multiple views, and (6) multiple object tracking, focusing on tracking players and the ball through unedited video streams. Compared to last year's challenges, tasks (1-2) had their evaluation metrics redefined to consider tighter temporal accuracies, and tasks (3-6) were novel, including their underlying data and annotations. More information on the tasks, challenges and leaderboards are available on https://www.soccer-net.org. Baselines and development kits are available on https://github.com/SoccerNet.

We present QuantumLLMInstruct (QLMMI), an innovative dataset featuring over 500,000 meticulously curated instruction-following problem-solution pairs designed specifically for quantum computing - the largest and most comprehensive dataset of its kind. Originating from over 90 primary seed domains and encompassing hundreds of subdomains autonomously generated by LLMs, QLMMI marks a transformative step in the diversity and richness of quantum computing datasets. Designed for instruction fine-tuning, QLMMI seeks to significantly improve LLM performance in addressing complex quantum computing challenges across a wide range of quantum physics topics. While Large Language Models (LLMs) have propelled advancements in computational science with datasets like Omni-MATH and OpenMathInstruct, these primarily target Olympiad-level mathematics, leaving quantum computing largely unexplored. The creation of QLMMI follows a rigorous four-stage methodology. Initially, foundational problems are developed using predefined templates, focusing on critical areas such as synthetic Hamiltonians, QASM code generation, Jordan-Wigner transformations, and Trotter-Suzuki quantum circuit decompositions. Next, detailed and domain-specific solutions are crafted to ensure accuracy and relevance. In the third stage, the dataset is enriched through advanced reasoning techniques, including Chain-of-Thought (CoT) and Task-Oriented Reasoning and Action (ToRA), which enhance problem-solution diversity while adhering to strict mathematical standards. Lastly, a zero-shot Judge LLM performs self-assessments to validate the dataset's quality and reliability, minimizing human oversight requirements.

A growing number of papers are published in the area of superconducting materials science. However, novel text and data mining (TDM) processes are still needed to efficiently access and exploit this accumulated knowledge, paving the way towards data-driven materials design. Herein, we present SuperMat (Superconductor Materials), an annotated corpus of linked data derived from scientific publications on superconductors, which comprises 142 articles, 16052 entities, and 1398 links that are characterised into six categories: the names, classes, and properties of materials; links to their respective superconducting critical temperature (Tc); and parametric conditions such as applied pressure or measurement methods. The construction of SuperMat resulted from a fruitful collaboration between computer scientists and material scientists, and its high quality is ensured through validation by domain experts. The quality of the annotation guidelines was ensured by satisfactory Inter Annotator Agreement (IAA) between the annotators and the domain experts. SuperMat includes the dataset, annotation guidelines, and annotation support tools that use automatic suggestions to help minimise human errors.

We investigate the emergence of intuitive physics understanding in general-purpose deep neural network models trained to predict masked regions in natural videos. Leveraging the violation-of-expectation framework, we find that video prediction models trained to predict outcomes in a learned representation space demonstrate an understanding of various intuitive physics properties, such as object permanence and shape consistency. In contrast, video prediction in pixel space and multimodal large language models, which reason through text, achieve performance closer to chance. Our comparisons of these architectures reveal that jointly learning an abstract representation space while predicting missing parts of sensory input, akin to predictive coding, is sufficient to acquire an understanding of intuitive physics, and that even models trained on one week of unique video achieve above chance performance. This challenges the idea that core knowledge -- a set of innate systems to help understand the world -- needs to be hardwired to develop an understanding of intuitive physics.

As robots are increasingly deployed in real-world scenarios, a key question is how to best transfer knowledge learned in one environment to another, where shifting constraints and human preferences render adaptation challenging. A central challenge remains that often, it is difficult (perhaps even impossible) to capture the full complexity of the deployment environment, and therefore the desired tasks, at training time. Consequently, the representation, or abstraction, of the tasks the human hopes for the robot to perform in one environment may be misaligned with the representation of the tasks that the robot has learned in another. We postulate that because humans will be the ultimate evaluator of system success in the world, they are best suited to communicating the aspects of the tasks that matter to the robot. Our key insight is that effective learning from human input requires first explicitly learning good intermediate representations and then using those representations for solving downstream tasks. We highlight three areas where we can use this approach to build interactive systems and offer future directions of work to better create advanced collaborative robots.

We introduce WebGames, a comprehensive benchmark suite designed to evaluate general-purpose web-browsing AI agents through a collection of 50+ interactive challenges. These challenges are specifically crafted to be straightforward for humans while systematically testing the limitations of current AI systems across fundamental browser interactions, advanced input processing, cognitive tasks, workflow automation, and interactive entertainment. Our framework eliminates external dependencies through a hermetic testing environment, ensuring reproducible evaluation with verifiable ground-truth solutions. We evaluate leading vision-language models including GPT-4o, Claude Computer-Use, Gemini-1.5-Pro, and Qwen2-VL against human performance. Results reveal a substantial capability gap, with the best AI system achieving only 43.1% success rate compared to human performance of 95.7%, highlighting fundamental limitations in current AI systems' ability to handle common web interaction patterns that humans find intuitive. The benchmark is publicly available at webgames.convergence.ai, offering a lightweight, client-side implementation that facilitates rapid evaluation cycles. Through its modular architecture and standardized challenge specifications, WebGames provides a robust foundation for measuring progress in development of more capable web-browsing agents.

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

While the field of Quality-Diversity (QD) has grown into a distinct branch of stochastic optimization, a few problems, in particular locomotion and navigation tasks, have become de facto standards. Are such benchmarks sufficient? Are they representative of the key challenges faced by QD algorithms? Do they provide the ability to focus on one particular challenge by properly disentangling it from others? Do they have much predictive power in terms of scalability and generalization? Existing benchmarks are not standardized, and there is currently no MNIST equivalent for QD. Inspired by recent works on Reinforcement Learning benchmarks, we argue that the identification of challenges faced by QD methods and the development of targeted, challenging, scalable but affordable benchmarks is an important step. As an initial effort, we identify three problems that are challenging in sparse reward settings, and propose associated benchmarks: (1) Behavior metric bias, which can result from the use of metrics that do not match the structure of the behavior space. (2) Behavioral Plateaus, with varying characteristics, such that escaping them would require adaptive QD algorithms and (3) Evolvability Traps, where small variations in genotype result in large behavioral changes. The environments that we propose satisfy the properties listed above.

In this work, we consider the complex control problem of making a monopod reach a target with a jump. The monopod can jump in any direction and the terrain underneath its foot can be uneven. This is a template of a much larger class of problems, which are extremely challenging and computationally expensive to solve using standard optimisation-based techniques. Reinforcement Learning (RL) could be an interesting alternative, but the application of an end-to-end approach in which the controller must learn everything from scratch, is impractical. The solution advocated in this paper is to guide the learning process within an RL framework by injecting physical knowledge. This expedient brings to widespread benefits, such as a drastic reduction of the learning time, and the ability to learn and compensate for possible errors in the low-level controller executing the motion. We demonstrate the advantage of our approach with respect to both optimization-based and end-to-end RL approaches.

Based on the established task of identifying boosted, hadronically decaying top quarks, we compare a wide range of modern machine learning approaches. Unlike most established methods they rely on low-level input, for instance calorimeter output. While their network architectures are vastly different, their performance is comparatively similar. In general, we find that these new approaches are extremely powerful and great fun.

As synthetic data becomes higher quality and proliferates on the internet, machine learning models are increasingly trained on a mix of human- and machine-generated data. Despite the successful stories of using synthetic data for representation learning, using synthetic data for generative model training creates "self-consuming loops" which may lead to training instability or even collapse, unless certain conditions are met. Our paper aims to stabilize self-consuming generative model training. Our theoretical results demonstrate that by introducing an idealized correction function, which maps a data point to be more likely under the true data distribution, self-consuming loops can be made exponentially more stable. We then propose self-correction functions, which rely on expert knowledge (e.g. the laws of physics programmed in a simulator), and aim to approximate the idealized corrector automatically and at scale. We empirically validate the effectiveness of self-correcting self-consuming loops on the challenging human motion synthesis task, and observe that it successfully avoids model collapse, even when the ratio of synthetic data to real data is as high as 100%.

In this work, we explore two classes of density dependent relativistic mean-field models, their predictions of proton fractions at high densities and neutron star structure. We have used a metamodelling approach to these relativistic density functionals. We have generated a large ensemble of models with these classes and then applied constraints from theoretical and experimental nuclear physics and astrophysical observations. We find that both models produce similar equations of state and neutron star mass-radius sequences. But, their underlying compositions, denoted by the proton fraction in this case, are vastly different. This reinstates previous findings that information on composition gets masqueraded in beta-equilibrium. Additional observations of non-equilibrium phenomena are necessary to pin it down.

We present GPQA, a challenging dataset of 448 multiple-choice questions written by domain experts in biology, physics, and chemistry. We ensure that the questions are high-quality and extremely difficult: experts who have or are pursuing PhDs in the corresponding domains reach 65% accuracy (74% when discounting clear mistakes the experts identified in retrospect), while highly skilled non-expert validators only reach 34% accuracy, despite spending on average over 30 minutes with unrestricted access to the web (i.e., the questions are "Google-proof"). The questions are also difficult for state-of-the-art AI systems, with our strongest GPT-4 based baseline achieving 39% accuracy. If we are to use future AI systems to help us answer very hard questions, for example, when developing new scientific knowledge, we need to develop scalable oversight methods that enable humans to supervise their outputs, which may be difficult even if the supervisors are themselves skilled and knowledgeable. The difficulty of GPQA both for skilled non-experts and frontier AI systems should enable realistic scalable oversight experiments, which we hope can help devise ways for human experts to reliably get truthful information from AI systems that surpass human capabilities.

In mainstream computer vision and machine learning, public datasets such as ImageNet, COCO and KITTI have helped drive enormous improvements by enabling researchers to understand the strengths and limitations of different algorithms via performance comparison. However, this type of approach has had limited translation to problems in robotic assisted surgery as this field has never established the same level of common datasets and benchmarking methods. In 2015 a sub-challenge was introduced at the EndoVis workshop where a set of robotic images were provided with automatically generated annotations from robot forward kinematics. However, there were issues with this dataset due to the limited background variation, lack of complex motion and inaccuracies in the annotation. In this work we present the results of the 2017 challenge on robotic instrument segmentation which involved 10 teams participating in binary, parts and type based segmentation of articulated da Vinci robotic instruments.

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

This manuscript describes the first challenge on Federated Learning, namely the Federated Tumor Segmentation (FeTS) challenge 2021. International challenges have become the standard for validation of biomedical image analysis methods. However, the actual performance of participating (even the winning) algorithms on "real-world" clinical data often remains unclear, as the data included in challenges are usually acquired in very controlled settings at few institutions. The seemingly obvious solution of just collecting increasingly more data from more institutions in such challenges does not scale well due to privacy and ownership hurdles. Towards alleviating these concerns, we are proposing the FeTS challenge 2021 to cater towards both the development and the evaluation of models for the segmentation of intrinsically heterogeneous (in appearance, shape, and histology) brain tumors, namely gliomas. Specifically, the FeTS 2021 challenge uses clinically acquired, multi-institutional magnetic resonance imaging (MRI) scans from the BraTS 2020 challenge, as well as from various remote independent institutions included in the collaborative network of a real-world federation (https://www.fets.ai/). The goals of the FeTS challenge are directly represented by the two included tasks: 1) the identification of the optimal weight aggregation approach towards the training of a consensus model that has gained knowledge via federated learning from multiple geographically distinct institutions, while their data are always retained within each institution, and 2) the federated evaluation of the generalizability of brain tumor segmentation models "in the wild", i.e. on data from institutional distributions that were not part of the training datasets.

The application of superconducting materials is becoming more and more widespread. Traditionally, the discovery of new superconducting materials relies on the experience of experts and a large number of "trial and error" experiments, which not only increases the cost of experiments but also prolongs the period of discovering new superconducting materials. In recent years, machine learning has been increasingly applied to materials science. Based on this, this manuscript proposes the use of XGBoost model to identify superconductors; the first application of deep forest model to predict the critical temperature of superconductors; the first application of deep forest to predict the band gap of materials; and application of a new sub-network model to predict the Fermi energy level of materials. Compared with our known similar literature, all the above algorithms reach state-of-the-art. Finally, this manuscript uses the above models to search the COD public dataset and identify 50 candidate superconducting materials with possible critical temperature greater than 90 K.

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

We advocate for a strong integration of Computational Creativity (CC) with research in large language and vision models (LLVMs) to address a key limitation of these models, i.e., creative problem solving. We present preliminary experiments showing how CC principles can be applied to address this limitation. Our goal is to foster discussions on creative problem solving in LLVMs and CC at prestigious ML venues. Our code is available at: https://github.com/lnairGT/creative-problem-solving-LLMs

This paper presents the first ChatGPT4PCG Competition at the 2023 IEEE Conference on Games. The objective of this competition is for participants to create effective prompts for ChatGPT--enabling it to generate Science Birds levels with high stability and character-like qualities--fully using their creativity as well as prompt engineering skills. ChatGPT is a conversational agent developed by OpenAI. Science Birds is selected as the competition platform because designing an Angry Birds-like level is not a trivial task due to the in-game gravity; the quality of the levels is determined by their stability. To lower the entry barrier to the competition, we limit the task to the generation of capitalized English alphabetical characters. We also allow only a single prompt to be used for generating all the characters. Here, the quality of the generated levels is determined by their stability and similarity to the given characters. A sample prompt is provided to participants for their reference. An experiment is conducted to determine the effectiveness of several modified versions of this sample prompt on level stability and similarity by testing them on several characters. To the best of our knowledge, we believe that ChatGPT4PCG is the first competition of its kind and hope to inspire enthusiasm for prompt engineering in procedural content generation.

Multiobjective optimization plays an increasingly important role in modern applications, where several criteria are often of equal importance. The task in multiobjective optimization and multiobjective optimal control is therefore to compute the set of optimal compromises (the Pareto set) between the conflicting objectives. The advances in algorithms and the increasing interest in Pareto-optimal solutions have led to a wide range of new applications related to optimal and feedback control - potentially with non-smoothness both on the level of the objectives or in the system dynamics. This results in new challenges such as dealing with expensive models (e.g., governed by partial differential equations (PDEs)) and developing dedicated algorithms handling the non-smoothness. Since in contrast to single-objective optimization, the Pareto set generally consists of an infinite number of solutions, the computational effort can quickly become challenging, which is particularly problematic when the objectives are costly to evaluate or when a solution has to be presented very quickly. This article gives an overview of recent developments in the field of multiobjective optimization of non-smooth PDE-constrained problems. In particular we report on the advances achieved within Project 2 "Multiobjective Optimization of Non-Smooth PDE-Constrained Problems - Switches, State Constraints and Model Order Reduction" of the DFG Priority Programm 1962 "Non-smooth and Complementarity-based Distributed Parameter Systems: Simulation and Hierarchical Optimization".

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

We present the MULTIMODAL UNIVERSE, a large-scale multimodal dataset of scientific astronomical data, compiled specifically to facilitate machine learning research. Overall, the MULTIMODAL UNIVERSE contains hundreds of millions of astronomical observations, constituting 100\,TB of multi-channel and hyper-spectral images, spectra, multivariate time series, as well as a wide variety of associated scientific measurements and "metadata". In addition, we include a range of benchmark tasks representative of standard practices for machine learning methods in astrophysics. This massive dataset will enable the development of large multi-modal models specifically targeted towards scientific applications. All codes used to compile the MULTIMODAL UNIVERSE and a description of how to access the data is available at https://github.com/MultimodalUniverse/MultimodalUniverse

The last decade has seen a significant increase of interest in deep learning research, with many public successes that have demonstrated its potential. As such, these systems are now being incorporated into commercial products. With this comes an additional challenge: how can we build AI systems that solve tasks where there is not a crisp, well-defined specification? While multiple solutions have been proposed, in this competition we focus on one in particular: learning from human feedback. Rather than training AI systems using a predefined reward function or using a labeled dataset with a predefined set of categories, we instead train the AI system using a learning signal derived from some form of human feedback, which can evolve over time as the understanding of the task changes, or as the capabilities of the AI system improve. The MineRL BASALT competition aims to spur forward research on this important class of techniques. We design a suite of four tasks in Minecraft for which we expect it will be hard to write down hardcoded reward functions. These tasks are defined by a paragraph of natural language: for example, "create a waterfall and take a scenic picture of it", with additional clarifying details. Participants must train a separate agent for each task, using any method they want. Agents are then evaluated by humans who have read the task description. To help participants get started, we provide a dataset of human demonstrations on each of the four tasks, as well as an imitation learning baseline that leverages these demonstrations. Our hope is that this competition will improve our ability to build AI systems that do what their designers intend them to do, even when the intent cannot be easily formalized. Besides allowing AI to solve more tasks, this can also enable more effective regulation of AI systems, as well as making progress on the value alignment problem.

Radiation therapy plays a crucial role in cancer treatment, necessitating precise delivery of radiation to tumors while sparing healthy tissues over multiple days. Computed tomography (CT) is integral for treatment planning, offering electron density data crucial for accurate dose calculations. However, accurately representing patient anatomy is challenging, especially in adaptive radiotherapy, where CT is not acquired daily. Magnetic resonance imaging (MRI) provides superior soft-tissue contrast. Still, it lacks electron density information while cone beam CT (CBCT) lacks direct electron density calibration and is mainly used for patient positioning. Adopting MRI-only or CBCT-based adaptive radiotherapy eliminates the need for CT planning but presents challenges. Synthetic CT (sCT) generation techniques aim to address these challenges by using image synthesis to bridge the gap between MRI, CBCT, and CT. The SynthRAD2023 challenge was organized to compare synthetic CT generation methods using multi-center ground truth data from 1080 patients, divided into two tasks: 1) MRI-to-CT and 2) CBCT-to-CT. The evaluation included image similarity and dose-based metrics from proton and photon plans. The challenge attracted significant participation, with 617 registrations and 22/17 valid submissions for tasks 1/2. Top-performing teams achieved high structural similarity indices (>0.87/0.90) and gamma pass rates for photon (>98.1%/99.0%) and proton (>99.0%/97.3%) plans. However, no significant correlation was found between image similarity metrics and dose accuracy, emphasizing the need for dose evaluation when assessing the clinical applicability of sCT. SynthRAD2023 facilitated the investigation and benchmarking of sCT generation techniques, providing insights for developing MRI-only and CBCT-based adaptive radiotherapy.

Intuitive physics is pivotal for human understanding of the physical world, enabling prediction and interpretation of events even in infancy. Nonetheless, replicating this level of intuitive physics in artificial intelligence (AI) remains a formidable challenge. This study introduces X-VoE, a comprehensive benchmark dataset, to assess AI agents' grasp of intuitive physics. Built on the developmental psychology-rooted Violation of Expectation (VoE) paradigm, X-VoE establishes a higher bar for the explanatory capacities of intuitive physics models. Each VoE scenario within X-VoE encompasses three distinct settings, probing models' comprehension of events and their underlying explanations. Beyond model evaluation, we present an explanation-based learning system that captures physics dynamics and infers occluded object states solely from visual sequences, without explicit occlusion labels. Experimental outcomes highlight our model's alignment with human commonsense when tested against X-VoE. A remarkable feature is our model's ability to visually expound VoE events by reconstructing concealed scenes. Concluding, we discuss the findings' implications and outline future research directions. Through X-VoE, we catalyze the advancement of AI endowed with human-like intuitive physics capabilities.

We present a new question set, text corpus, and baselines assembled to encourage AI research in advanced question answering. Together, these constitute the AI2 Reasoning Challenge (ARC), which requires far more powerful knowledge and reasoning than previous challenges such as SQuAD or SNLI. The ARC question set is partitioned into a Challenge Set and an Easy Set, where the Challenge Set contains only questions answered incorrectly by both a retrieval-based algorithm and a word co-occurence algorithm. The dataset contains only natural, grade-school science questions (authored for human tests), and is the largest public-domain set of this kind (7,787 questions). We test several baselines on the Challenge Set, including leading neural models from the SQuAD and SNLI tasks, and find that none are able to significantly outperform a random baseline, reflecting the difficult nature of this task. We are also releasing the ARC Corpus, a corpus of 14M science sentences relevant to the task, and implementations of the three neural baseline models tested. Can your model perform better? We pose ARC as a challenge to the community.

This paper presents three open-source reinforcement learning environments developed on the MuJoCo physics engine with the Franka Emika Panda arm in MuJoCo Menagerie. Three representative tasks, push, slide, and pick-and-place, are implemented through the Gymnasium Robotics API, which inherits from the core of Gymnasium. Both the sparse binary and dense rewards are supported, and the observation space contains the keys of desired and achieved goals to follow the Multi-Goal Reinforcement Learning framework. Three different off-policy algorithms are used to validate the simulation attributes to ensure the fidelity of all tasks, and benchmark results are also given. Each environment and task are defined in a clean way, and the main parameters for modifying the environment are preserved to reflect the main difference. The repository, including all environments, is available at https://github.com/zichunxx/panda_mujoco_gym.

Despite the widespread applications of machine learning force field (MLFF) on solids and small molecules, there is a notable gap in applying MLFF to complex liquid electrolytes. In this work, we introduce BAMBOO (ByteDance AI Molecular Simulation Booster), a novel framework for molecular dynamics (MD) simulations, with a demonstration of its capabilities in the context of liquid electrolytes for lithium batteries. We design a physics-inspired graph equivariant transformer architecture as the backbone of BAMBOO to learn from quantum mechanical simulations. Additionally, we pioneer an ensemble knowledge distillation approach and apply it on MLFFs to improve the stability of MD simulations. Finally, we propose the density alignment algorithm to align BAMBOO with experimental measurements. BAMBOO demonstrates state-of-the-art accuracy in predicting key electrolyte properties such as density, viscosity, and ionic conductivity across various solvents and salt combinations. Our current model, trained on more than 15 chemical species, achieves the average density error of 0.01 g/cm^3 on various compositions compared with experimental data. Moreover, our model demonstrates transferability to molecules not included in the quantum mechanical dataset. We envision this work as paving the way to a "universal MLFF" capable of simulating properties of common organic liquids.

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work, we generate a big dataset of structure-property relationships for strut-based lattices. The dataset is made available to the community which can fuel the development of methods anchored in physical principles for the fitting of fourth-order tensors. In addition, we present a higher-order GNN model trained on this dataset. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate its benefits in terms of predictive performance and reduced training requirements. Finally, we demonstrate an example application of the model to an architected material design task. The methods which we developed are applicable to fourth-order tensors beyond elasticity such as piezo-optical tensor etc.

We present a trainable framework for efficiently generating gauge configurations, and discuss ongoing work in this direction. In particular, we consider the problem of sampling configurations from a 4D SU(3) lattice gauge theory, and consider a generalized leapfrog integrator in the molecular dynamics update that can be trained to improve sampling efficiency. Code is available online at https://github.com/saforem2/l2hmc-qcd.

Quantum algorithms based on variational approaches are one of the most promising methods to construct quantum solutions and have found a myriad of applications in the last few years. Despite the adaptability and simplicity, their scalability and the selection of suitable ans\"atzs remain key challenges. In this work, we report an algorithmic framework based on nested Monte-Carlo Tree Search (MCTS) coupled with the combinatorial multi-armed bandit (CMAB) model for the automated design of quantum circuits. Through numerical experiments, we demonstrated our algorithm applied to various kinds of problems, including the ground energy problem in quantum chemistry, quantum optimisation on a graph, solving systems of linear equations, and finding encoding circuit for quantum error detection codes. Compared to the existing approaches, the results indicate that our circuit design algorithm can explore larger search spaces and optimise quantum circuits for larger systems, showing both versatility and scalability.

The field of Deep Learning (DL) has undergone explosive growth during the last decade, with a substantial impact on Natural Language Processing (NLP) as well. Yet, compared to more established disciplines, a lack of common experimental standards remains an open challenge to the field at large. Starting from fundamental scientific principles, we distill ongoing discussions on experimental standards in NLP into a single, widely-applicable methodology. Following these best practices is crucial to strengthen experimental evidence, improve reproducibility and support scientific progress. These standards are further collected in a public repository to help them transparently adapt to future needs.

sec:abstract Large Language Models (LLMs) have shown promise in assisting scientific discovery. However, such applications are currently limited by LLMs' deficiencies in understanding intricate scientific concepts, deriving symbolic equations, and solving advanced numerical calculations. To bridge these gaps, we introduce SciGLM, a suite of scientific language models able to conduct college-level scientific reasoning. Central to our approach is a novel self-reflective instruction annotation framework to address the data scarcity challenge in the science domain. This framework leverages existing LLMs to generate step-by-step reasoning for unlabelled scientific questions, followed by a process of self-reflective critic-and-revise. Applying this framework, we curated SciInstruct, a diverse and high-quality dataset encompassing mathematics, physics, chemistry, and formal proofs. We fine-tuned the ChatGLM family of language models with SciInstruct, enhancing their capabilities in scientific and mathematical reasoning. Remarkably, SciGLM consistently improves both the base model (ChatGLM3-6B-Base) and larger-scale models (12B and 32B), without sacrificing the language understanding capabilities of the base model. This makes SciGLM a suitable foundational model to facilitate diverse scientific discovery tasks. For the benefit of the wider research community, we release SciInstruct, SciGLM, alongside a self-reflective framework and fine-tuning code at https://github.com/THUDM/SciGLM.

Automatically generating novel and interesting games is a complex task. Challenges include representing game rules in a computationally workable form, searching through the large space of potential games under most such representations, and accurately evaluating the originality and quality of previously unseen games. Prior work in automated game generation has largely focused on relatively restricted rule representations and relied on domain-specific heuristics. In this work, we explore the generation of novel games in the comparatively expansive Ludii game description language, which encodes the rules of over 1000 board games in a variety of styles and modes of play. We draw inspiration from recent advances in large language models and evolutionary computation in order to train a model that intelligently mutates and recombines games and mechanics expressed as code. We demonstrate both quantitatively and qualitatively that our approach is capable of generating new and interesting games, including in regions of the potential rules space not covered by existing games in the Ludii dataset. A sample of the generated games are available to play online through the Ludii portal.

The field of deep generative modeling has grown rapidly and consistently over the years. With the availability of massive amounts of training data coupled with advances in scalable unsupervised learning paradigms, recent large-scale generative models show tremendous promise in synthesizing high-resolution images and text, as well as structured data such as videos and molecules. However, we argue that current large-scale generative AI models do not sufficiently address several fundamental issues that hinder their widespread adoption across domains. In this work, we aim to identify key unresolved challenges in modern generative AI paradigms that should be tackled to further enhance their capabilities, versatility, and reliability. By identifying these challenges, we aim to provide researchers with valuable insights for exploring fruitful research directions, thereby fostering the development of more robust and accessible generative AI solutions.

Benchmarks play a crucial role in the development and analysis of reinforcement learning (RL) algorithms. We identify that existing benchmarks used for research into open-ended learning fall into one of two categories. Either they are too slow for meaningful research to be performed without enormous computational resources, like Crafter, NetHack and Minecraft, or they are not complex enough to pose a significant challenge, like Minigrid and Procgen. To remedy this, we first present Craftax-Classic: a ground-up rewrite of Crafter in JAX that runs up to 250x faster than the Python-native original. A run of PPO using 1 billion environment interactions finishes in under an hour using only a single GPU and averages 90% of the optimal reward. To provide a more compelling challenge we present the main Craftax benchmark, a significant extension of the Crafter mechanics with elements inspired from NetHack. Solving Craftax requires deep exploration, long term planning and memory, as well as continual adaptation to novel situations as more of the world is discovered. We show that existing methods including global and episodic exploration, as well as unsupervised environment design fail to make material progress on the benchmark. We believe that Craftax can for the first time allow researchers to experiment in a complex, open-ended environment with limited computational resources.

Deep Reinforcement Learning is emerging as a promising approach for the continuous control task of robotic arm movement. However, the challenges of learning robust and versatile control capabilities are still far from being resolved for real-world applications, mainly because of two common issues of this learning paradigm: the exploration strategy and the slow learning speed, sometimes known as "the curse of dimensionality". This work aims at exploring and assessing the advantages of the application of Quantum Computing to one of the state-of-art Reinforcement Learning techniques for continuous control - namely Soft Actor-Critic. Specifically, the performance of a Variational Quantum Soft Actor-Critic on the movement of a virtual robotic arm has been investigated by means of digital simulations of quantum circuits. A quantum advantage over the classical algorithm has been found in terms of a significant decrease in the amount of required parameters for satisfactory model training, paving the way for further promising developments.

Modifying the fundamental commutation relation of quantum mechanics to reflect the influence of gravity is an important approach to reconcile the contradiction between quantum field theory and general relativity. In the past two decades, researchers have conducted extensive research on geometric phase problems in non-commutative spaces, but few have mentioned the correction of geometric phase problems using the Generalized Uncertainty Principle (GUP). This paper is the first to study the phase correction of Aharonov-Bohm (AB) effect by GUP.

In recent years, groundbreaking advancements in natural language processing have culminated in the emergence of powerful large language models (LLMs), which have showcased remarkable capabilities across a vast array of domains, including the understanding, generation, and translation of natural language, and even tasks that extend beyond language processing. In this report, we delve into the performance of LLMs within the context of scientific discovery, focusing on GPT-4, the state-of-the-art language model. Our investigation spans a diverse range of scientific areas encompassing drug discovery, biology, computational chemistry (density functional theory (DFT) and molecular dynamics (MD)), materials design, and partial differential equations (PDE). Evaluating GPT-4 on scientific tasks is crucial for uncovering its potential across various research domains, validating its domain-specific expertise, accelerating scientific progress, optimizing resource allocation, guiding future model development, and fostering interdisciplinary research. Our exploration methodology primarily consists of expert-driven case assessments, which offer qualitative insights into the model's comprehension of intricate scientific concepts and relationships, and occasionally benchmark testing, which quantitatively evaluates the model's capacity to solve well-defined domain-specific problems. Our preliminary exploration indicates that GPT-4 exhibits promising potential for a variety of scientific applications, demonstrating its aptitude for handling complex problem-solving and knowledge integration tasks. Broadly speaking, we evaluate GPT-4's knowledge base, scientific understanding, scientific numerical calculation abilities, and various scientific prediction capabilities.

Since language models (LMs) now outperform average humans on many challenging tasks, it has become increasingly difficult to develop challenging, high-quality, and realistic evaluations. We address this issue by examining LMs' capabilities to generate code for solving real scientific research problems. Incorporating input from scientists and AI researchers in 16 diverse natural science sub-fields, including mathematics, physics, chemistry, biology, and materials science, we created a scientist-curated coding benchmark, SciCode. The problems in SciCode naturally factorize into multiple subproblems, each involving knowledge recall, reasoning, and code synthesis. In total, SciCode contains 338 subproblems decomposed from 80 challenging main problems. It offers optional descriptions specifying useful scientific background information and scientist-annotated gold-standard solutions and test cases for evaluation. Claude3.5-Sonnet, the best-performing model among those tested, can solve only 4.6% of the problems in the most realistic setting. We believe that SciCode demonstrates both contemporary LMs' progress towards becoming helpful scientific assistants and sheds light on the development and evaluation of scientific AI in the future.

The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged by the recent surge in computer power and artificial intelligence development, many algorithms have been developed to tackle this problem. However, despite the emergence of many new approaches in recent years, comparatively little progress has been made in developing realistic benchmarks that reflect the complexity of molecular design for real-world applications. In this work, we develop a set of practical benchmark tasks relying on physical simulation of molecular systems mimicking real-life molecular design problems for materials, drugs, and chemical reactions. Additionally, we demonstrate the utility and ease of use of our new benchmark set by demonstrating how to compare the performance of several well-established families of algorithms. Surprisingly, we find that model performance can strongly depend on the benchmark domain. We believe that our benchmark suite will help move the field towards more realistic molecular design benchmarks, and move the development of inverse molecular design algorithms closer to designing molecules that solve existing problems in both academia and industry alike.

Modern techniques for physical simulations rely on numerical schemes and mesh-refinement methods to address trade-offs between precision and complexity, but these handcrafted solutions are tedious and require high computational power. Data-driven methods based on large-scale machine learning promise high adaptivity by integrating long-range dependencies more directly and efficiently. In this work, we focus on fluid dynamics and address the shortcomings of a large part of the literature, which are based on fixed support for computations and predictions in the form of regular or irregular grids. We propose a novel setup to perform predictions in a continuous spatial and temporal domain while being trained on sparse observations. We formulate the task as a double observation problem and propose a solution with two interlinked dynamical systems defined on, respectively, the sparse positions and the continuous domain, which allows to forecast and interpolate a solution from the initial condition. Our practical implementation involves recurrent GNNs and a spatio-temporal attention observer capable of interpolating the solution at arbitrary locations. Our model not only generalizes to new initial conditions (as standard auto-regressive models do) but also performs evaluation at arbitrary space and time locations. We evaluate on three standard datasets in fluid dynamics and compare to strong baselines, which are outperformed both in classical settings and in the extended new task requiring continuous predictions.

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly small percentage are thermodynamically stable, which is a key indicator of the materials that can be experimentally realized. Two fundamental tasks in this area are to (a) predict the stable crystal structure of a known composition of elements and (b) propose novel compositions along with their stable structures. We present FlowMM, a pair of generative models that achieve state-of-the-art performance on both tasks while being more efficient and more flexible than competing methods. We generalize Riemannian Flow Matching to suit the symmetries inherent to crystals: translation, rotation, permutation, and periodic boundary conditions. Our framework enables the freedom to choose the flow base distributions, drastically simplifying the problem of learning crystal structures compared with diffusion models. In addition to standard benchmarks, we validate FlowMM's generated structures with quantum chemistry calculations, demonstrating that it is about 3x more efficient, in terms of integration steps, at finding stable materials compared to previous open methods.

In a systematic way, we investigate a widely asked question: Do LLMs really understand what they say?, which relates to the more familiar term Stochastic Parrot. To this end, we propose a summative assessment over a carefully designed physical concept understanding task, PhysiCo. Our task alleviates the memorization issue via the usage of grid-format inputs that abstractly describe physical phenomena. The grids represents varying levels of understanding, from the core phenomenon, application examples to analogies to other abstract patterns in the grid world. A comprehensive study on our task demonstrates: (1) state-of-the-art LLMs, including GPT-4o, o1 and Gemini 2.0 flash thinking, lag behind humans by ~40%; (2) the stochastic parrot phenomenon is present in LLMs, as they fail on our grid task but can describe and recognize the same concepts well in natural language; (3) our task challenges the LLMs due to intrinsic difficulties rather than the unfamiliar grid format, as in-context learning and fine-tuning on same formatted data added little to their performance.

A key component of successfully reading a passage of text is the ability to apply knowledge gained from the passage to a new situation. In order to facilitate progress on this kind of reading, we present ROPES, a challenging benchmark for reading comprehension targeting Reasoning Over Paragraph Effects in Situations. We target expository language describing causes and effects (e.g., "animal pollinators increase efficiency of fertilization in flowers"), as they have clear implications for new situations. A system is presented a background passage containing at least one of these relations, a novel situation that uses this background, and questions that require reasoning about effects of the relationships in the background passage in the context of the situation. We collect background passages from science textbooks and Wikipedia that contain such phenomena, and ask crowd workers to author situations, questions, and answers, resulting in a 14,322 question dataset. We analyze the challenges of this task and evaluate the performance of state-of-the-art reading comprehension models. The best model performs only slightly better than randomly guessing an answer of the correct type, at 61.6% F1, well below the human performance of 89.0%.

Inspired by the Kolmogorov-Arnold representation theorem, we propose Kolmogorov-Arnold Networks (KANs) as promising alternatives to Multi-Layer Perceptrons (MLPs). While MLPs have fixed activation functions on nodes ("neurons"), KANs have learnable activation functions on edges ("weights"). KANs have no linear weights at all -- every weight parameter is replaced by a univariate function parametrized as a spline. We show that this seemingly simple change makes KANs outperform MLPs in terms of accuracy and interpretability. For accuracy, much smaller KANs can achieve comparable or better accuracy than much larger MLPs in data fitting and PDE solving. Theoretically and empirically, KANs possess faster neural scaling laws than MLPs. For interpretability, KANs can be intuitively visualized and can easily interact with human users. Through two examples in mathematics and physics, KANs are shown to be useful collaborators helping scientists (re)discover mathematical and physical laws. In summary, KANs are promising alternatives for MLPs, opening opportunities for further improving today's deep learning models which rely heavily on MLPs.

Many intellectual endeavors require mathematical problem solving, but this skill remains beyond the capabilities of computers. To measure this ability in machine learning models, we introduce MATH, a new dataset of 12,500 challenging competition mathematics problems. Each problem in MATH has a full step-by-step solution which can be used to teach models to generate answer derivations and explanations. To facilitate future research and increase accuracy on MATH, we also contribute a large auxiliary pretraining dataset which helps teach models the fundamentals of mathematics. Even though we are able to increase accuracy on MATH, our results show that accuracy remains relatively low, even with enormous Transformer models. Moreover, we find that simply increasing budgets and model parameter counts will be impractical for achieving strong mathematical reasoning if scaling trends continue. While scaling Transformers is automatically solving most other text-based tasks, scaling is not currently solving MATH. To have more traction on mathematical problem solving we will likely need new algorithmic advancements from the broader research community.

Invasive species in water bodies pose a major threat to the environment and biodiversity globally. Due to increased transportation and trade, non-native species have been introduced to new environments, causing damage to ecosystems and leading to economic losses in agriculture, forestry, and fisheries. Therefore, there is a pressing need for risk assessment and management techniques to mitigate the impact of these invasions. This study aims to develop a new physics-inspired model to forecast maritime shipping traffic and thus inform risk assessment of invasive species spread through global transportation networks. Inspired by the gravity model for international trades, our model considers various factors that influence the likelihood and impact of vessel activities, such as shipping flux density, distance between ports, trade flow, and centrality measures of transportation hubs. Additionally, by analyzing the risk network of invasive species, we provide a comprehensive framework for assessing the invasion threat level given a pair of origin and destination. Accordingly, this paper introduces transformers to gravity models to rebuild the short- and long-term dependencies that make the risk analysis feasible. Thus, we introduce a physics-inspired framework that achieves an 89% segmentation accuracy for existing and non-existing trajectories and an 84.8% accuracy for the number of vessels flowing between key port areas, representing more than 10% improvement over the traditional deep-gravity model. Along these lines, this research contributes to a better understanding of invasive species risk assessment. It allows policymakers, conservationists, and stakeholders to prioritize management actions by identifying high-risk invasion pathways. Besides, our model is versatile and can include new data sources, making it suitable for assessing species invasion risks in a changing global landscape.

Statistics of grain sizes and orientations in metals correlate to the material's mechanical properties. Reproducing representative volume elements for further analysis of deformation and failure in metals, like 316L stainless steel, is particularly important due to their wide use in manufacturing goods today. Two approaches, initially created for video games, were considered for the procedural generation of representative grain microstructures. The first is the Wave Function Collapse (WFC) algorithm, and the second is constraint propagation and probabilistic inference through Markov Junior, a free and open-source software. This study aimed to investigate these two algorithms' effectiveness in using reference electron backscatter diffraction (EBSD) maps and recreating a statistically similar one that could be used in further research. It utilized two stainless steel EBSD maps as references to test both algorithms. First, the WFC algorithm was too constricting and, thus, incapable of producing images that resembled EBSDs. The second, MarkovJunior, was much more effective in creating a Voronoi tessellation that could be used to create an EBSD map in Python. When comparing the results between the reference and the generated EBSD, we discovered that the orientation and volume fractions were extremely similar. With the study, it was concluded that MarkovJunior is an effective machine learning tool that can reproduce representative grain microstructures.

About 90% of the computing resources available to the LHCb experiment has been spent to produce simulated data samples for Run 2 of the Large Hadron Collider at CERN. The upgraded LHCb detector will be able to collect larger data samples, requiring many more simulated events to analyze the data to be collected in Run 3. Simulation is a key necessity of analysis to interpret signal, reject background and measure efficiencies. The needed simulation will far exceed the pledged resources, requiring an evolution in technologies and techniques to produce these simulated data samples. In this contribution, we discuss Lamarr, a Gaudi-based framework to speed-up the simulation production parameterizing both the detector response and the reconstruction algorithms of the LHCb experiment. Deep Generative Models powered by several algorithms and strategies are employed to effectively parameterize the high-level response of the single components of the LHCb detector, encoding within neural networks the experimental errors and uncertainties introduced in the detection and reconstruction phases. Where possible, models are trained directly on real data, statistically subtracting any background components by applying appropriate reweighing procedures. Embedding Lamarr in the general LHCb Gauss Simulation framework allows to combine its execution with any of the available generators in a seamless way. The resulting software package enables a simulation process independent of the detailed simulation used to date.

Post-merger gravitational wave echoes provide a unique opportunity to probe the near-horizon structure of astrophysical black holes, that may be modified due to non-perturbative quantum gravity phenomena. However, since the waveform is subject to large theoretical uncertainties, it is necessary to develop model-agnostic search methods for detecting echoes from observational data. A promising strategy is to identify the characteristic quasinormal modes (QNMs) associated with echoes, {\it in frequency space}, which complements existing searches of quasiperiodic pulses in time. In this study, we build upon our previous work targeting these modes by incorporating relative phase information to optimize the Bayesian search algorithm. Using a new phase-marginalized likelihood, the performance can be significantly improved for well-resolved QNMs. This enables an efficient model-agnostic search for QNMs of different shapes by using a simple search template. To demonstrate the robustness of the search algorithm, we construct four complementary benchmarks for the echo waveform that span a diverse range of different theoretical possibilities for the near-horizon structure. We then validate our Bayesian search algorithms by injecting the benchmark models into different realizations of Gaussian noise. Using two types of phase-marginalized likelihoods, we find that the search algorithm can efficiently detect the corresponding QNMs. Therefore, our search strategy provides a concrete Bayesian and model-agnostic approach to "quantum black hole seismology".

This study investigates the application of deep residual networks for predicting the dynamics of interacting three-dimensional rigid bodies. We present a framework combining a 3D physics simulator implemented in C++ with a deep learning model constructed using PyTorch. The simulator generates training data encompassing linear and angular motion, elastic collisions, fluid friction, gravitational effects, and damping. Our deep residual network, consisting of an input layer, multiple residual blocks, and an output layer, is designed to handle the complexities of 3D dynamics. We evaluate the network's performance using a datasetof 10,000 simulated scenarios, each involving 3-5 interacting rigid bodies. The model achieves a mean squared error of 0.015 for position predictions and 0.022 for orientation predictions, representing a 25% improvement over baseline methods. Our results demonstrate the network's ability to capture intricate physical interactions, with particular success in predicting elastic collisions and rotational dynamics. This work significantly contributes to physics-informed machine learning by showcasing the immense potential of deep residual networks in modeling complex 3D physical systems. We discuss our approach's limitations and propose future directions for improving generalization to more diverse object shapes and materials.

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propose the Spherical Channel Network (SCN) to model atomic energies and forces. The SCN is a graph neural network where nodes represent atoms and edges their neighboring atoms. The atom embeddings are a set of spherical functions, called spherical channels, represented using spherical harmonics. We demonstrate, that by rotating the embeddings based on the 3D edge orientation, more information may be utilized while maintaining the rotational equivariance of the messages. While equivariance is a desirable property, we find that by relaxing this constraint in both message passing and aggregation, improved accuracy may be achieved. We demonstrate state-of-the-art results on the large-scale Open Catalyst dataset in both energy and force prediction for numerous tasks and metrics.

Programming is a powerful and ubiquitous problem-solving tool. Developing systems that can assist programmers or even generate programs independently could make programming more productive and accessible, yet so far incorporating innovations in AI has proven challenging. Recent large-scale language models have demonstrated an impressive ability to generate code, and are now able to complete simple programming tasks. However, these models still perform poorly when evaluated on more complex, unseen problems that require problem-solving skills beyond simply translating instructions into code. For example, competitive programming problems which require an understanding of algorithms and complex natural language remain extremely challenging. To address this gap, we introduce AlphaCode, a system for code generation that can create novel solutions to these problems that require deeper reasoning. In simulated evaluations on recent programming competitions on the Codeforces platform, AlphaCode achieved on average a ranking of top 54.3% in competitions with more than 5,000 participants. We found that three key components were critical to achieve good and reliable performance: (1) an extensive and clean competitive programming dataset for training and evaluation, (2) large and efficient-to-sample transformer-based architectures, and (3) large-scale model sampling to explore the search space, followed by filtering based on program behavior to a small set of submissions.

Learning the continuous dynamics of a system from snapshots of its temporal marginals is a problem which appears throughout natural sciences and machine learning, including in quantum systems, single-cell biological data, and generative modeling. In these settings, we assume access to cross-sectional samples that are uncorrelated over time, rather than full trajectories of samples. In order to better understand the systems under observation, we would like to learn a model of the underlying process that allows us to propagate samples in time and thereby simulate entire individual trajectories. In this work, we propose Action Matching, a method for learning a rich family of dynamics using only independent samples from its time evolution. We derive a tractable training objective, which does not rely on explicit assumptions about the underlying dynamics and does not require back-propagation through differential equations or optimal transport solvers. Inspired by connections with optimal transport, we derive extensions of Action Matching to learn stochastic differential equations and dynamics involving creation and destruction of probability mass. Finally, we showcase applications of Action Matching by achieving competitive performance in a diverse set of experiments from biology, physics, and generative modeling.

Quantum computers offer a new paradigm of computing with the potential to vastly outperform any imagineable classical computer. This has caused a gold rush towards new quantum algorithms and hardware. In light of the growing expectations and hype surrounding quantum computing we ask the question which are the promising applications to realize quantum advantage. We argue that small data problems and quantum algorithms with super-quadratic speedups are essential to make quantum computers useful in practice. With these guidelines one can separate promising applications for quantum computing from those where classical solutions should be pursued. While most of the proposed quantum algorithms and applications do not achieve the necessary speedups to be considered practical, we already see a huge potential in material science and chemistry. We expect further applications to be developed based on our guidelines.

In October 2007, a Research Proposal for the University of Sydney, Australia, the author suggested that biovie-physical phenomenon as `electrodynamic dependant biological vision', is governed by relativistic quantum laws and biovision. The phenomenon on the basis of `biovielectroluminescence', satisfies man/microbio/megabio/computer vision (MMMCV), as a robust candidate for physical and visual sciences. The general aim of this addendum is to present a refined text of Sections 1-3 of that proposal and highlighting the contents of its Appendix in form of a `Mechanisms' Section. We then briefly remind in an article aimed for December 2007, by appending two more equations into Section 3, a theoretical II-time scenario as a time model well-proposed for the phenomenon. The time model within the core of the proposal, plays a significant role in emphasizing the principle points on Objectives no. 1-8, Sub-hypothesis 3.1.2, mentioned in Article [arXiv:0710.0410]. It also expresses the time concept in terms of causing quantized energy f(|E|) of time |t|, emit in regard to shortening the probability of particle loci as predictable patterns of particle's un-occurred motion, a solution to Heisenberg's uncertainty principle (HUP) into a simplistic manner. We conclude that, practical frames via a time algorithm to this model, fixates such predictable patterns of motion of scenery bodies onto recordable observation points of a MMMCV system. It even suppresses/predicts superposition phenomena coming from a human subject and/or other bio-subjects for any decision making event, e.g., brainwave quantum patterns based on vision. Maintaining the existential probability of Riemann surfaces of II-time scenarios in the context of biovielectroluminescence, makes motion-prediction a possibility.

We report a mixture of expert strategy to create fine-tuned large language models using a deep layer-wise token-level approach based on low-rank adaptation (LoRA). Starting with a set of pre-trained LoRA adapters, we propose a gating strategy that uses the hidden states to dynamically mix adapted layers, allowing the resulting X-LoRA model to draw upon different capabilities and create never-before-used deep layer-wise combinations of adaptations are established to solve specific tasks. The design is inspired by the biological principles of universality and diversity, where neural network building blocks are reused in different hierarchical manifestations. Hence, the X-LoRA model can be easily implemented for any existing large language model (LLM) without a need for modifications of the underlying structure. We develop a tailored X-LoRA model that offers scientific capabilities including forward/inverse analysis tasks and enhanced reasoning capability, focused on biomaterial analysis, protein mechanics and design. The impact of this work include access to readily expandable, adaptable and changeable models with strong domain knowledge and the capability to integrate across areas of knowledge. With the X-LoRA model featuring experts in biology, mathematics, reasoning, bio-inspired materials, mechanics and materials, chemistry, and protein mechanics we conduct a series of physics-focused case studies. We examine knowledge recall, protein mechanics forward/inverse tasks, protein design, and adversarial agentic modeling including ontological knowledge graphs. The model is capable not only of making quantitative predictions of nanomechanical properties of proteins, but also reasons over the results and correctly predicts likely mechanisms that explain distinct molecular behaviors.

Character animation in real-world scenarios necessitates a variety of constraints, such as trajectories, key-frames, interactions, etc. Existing methodologies typically treat single or a finite set of these constraint(s) as separate control tasks. They are often specialized, and the tasks they address are rarely extendable or customizable. We categorize these as solutions to the close-set motion control problem. In response to the complexity of practical motion control, we propose and attempt to solve the open-set motion control problem. This problem is characterized by an open and fully customizable set of motion control tasks. To address this, we introduce a new paradigm, programmable motion generation. In this paradigm, any given motion control task is broken down into a combination of atomic constraints. These constraints are then programmed into an error function that quantifies the degree to which a motion sequence adheres to them. We utilize a pre-trained motion generation model and optimize its latent code to minimize the error function of the generated motion. Consequently, the generated motion not only inherits the prior of the generative model but also satisfies the required constraints. Experiments show that we can generate high-quality motions when addressing a wide range of unseen tasks. These tasks encompass motion control by motion dynamics, geometric constraints, physical laws, interactions with scenes, objects or the character own body parts, etc. All of these are achieved in a unified approach, without the need for ad-hoc paired training data collection or specialized network designs. During the programming of novel tasks, we observed the emergence of new skills beyond those of the prior model. With the assistance of large language models, we also achieved automatic programming. We hope that this work will pave the way for the motion control of general AI agents.

Accelerating material discovery holds the potential to greatly help mitigate the climate crisis. Discovering new solid-state materials such as electrocatalysts, super-ionic conductors or photovoltaic materials can have a crucial impact, for instance, in improving the efficiency of renewable energy production and storage. In this paper, we introduce Crystal-GFN, a generative model of crystal structures that sequentially samples structural properties of crystalline materials, namely the space group, composition and lattice parameters. This domain-inspired approach enables the flexible incorporation of physical and structural hard constraints, as well as the use of any available predictive model of a desired physicochemical property as an objective function. To design stable materials, one must target the candidates with the lowest formation energy. Here, we use as objective the formation energy per atom of a crystal structure predicted by a new proxy machine learning model trained on MatBench. The results demonstrate that Crystal-GFN is able to sample highly diverse crystals with low (median -3.1 eV/atom) predicted formation energy.

Solving mathematical problems requires advanced reasoning abilities and presents notable challenges for large language models. Previous works usually synthesize data from proprietary models to augment existing datasets, followed by instruction tuning to achieve top-tier results. However, our analysis of these datasets reveals severe biases towards easy queries, with frequent failures to generate any correct response for the most challenging queries. Hypothesizing that difficult queries are crucial to learn complex reasoning, we propose Difficulty-Aware Rejection Tuning (DART), a method that allocates difficult queries more trials during the synthesis phase, enabling more extensive training on difficult samples. Utilizing DART, we have created new datasets for mathematical problem-solving that focus more on difficult queries and are substantially smaller than previous ones. Remarkably, our synthesis process solely relies on a 7B-sized open-weight model, without reliance on the commonly used proprietary GPT-4. We fine-tune various base models on our datasets ranging from 7B to 70B in size, resulting in a series of strong models called DART-MATH. In comprehensive in-domain and out-of-domain evaluation on 6 mathematical benchmarks, DART-MATH outperforms vanilla rejection tuning significantly, being superior or comparable to previous arts, despite using much smaller datasets and no proprietary models. Furthermore, our results position our synthetic datasets as the most effective and cost-efficient publicly available resources for advancing mathematical problem-solving.

Math word problems are critical K-8 educational tools, but writing them is time-consuming and requires domain expertise. We suggest that language models can support K-8 math education by automatically generating problems at scale. To be educational, generated problems must be 1) solvable, 2) accurate, and 3) appropriate. Existing datasets are unlabeled for these criteria, making them ill-suited for training problem generators. We introduce MATHWELL, a Llama-2 (70B) model iteratively finetuned to generate K-8 math word problems using data from expert annotation. Using MATHWELL, we generate the largest English word problem dataset to date, containing 20,490 problems. 3,484 are scored by domain experts who find MATHWELL has a 40% higher share of problems that have executable solutions and meet all criteria than alternatives, with 74% of its problems with executable solutions being solvable, accurate, and appropriate.

Robotic systems that aspire to operate in uninstrumented real-world environments must perceive the world directly via onboard sensing. Vision-based learning systems aim to eliminate the need for environment instrumentation by building an implicit understanding of the world based on raw pixels, but navigating the contact-rich high-dimensional search space from solely sparse visual reward signals significantly exacerbates the challenge of exploration. The applicability of such systems is thus typically restricted to simulated or heavily engineered environments since agent exploration in the real-world without the guidance of explicit state estimation and dense rewards can lead to unsafe behavior and safety faults that are catastrophic. In this study, we isolate the root causes behind these limitations to develop a system, called MoDem-V2, capable of learning contact-rich manipulation directly in the uninstrumented real world. Building on the latest algorithmic advancements in model-based reinforcement learning (MBRL), demo-bootstrapping, and effective exploration, MoDem-V2 can acquire contact-rich dexterous manipulation skills directly in the real world. We identify key ingredients for leveraging demonstrations in model learning while respecting real-world safety considerations -- exploration centering, agency handover, and actor-critic ensembles. We empirically demonstrate the contribution of these ingredients in four complex visuo-motor manipulation problems in both simulation and the real world. To the best of our knowledge, our work presents the first successful system for demonstration-augmented visual MBRL trained directly in the real world. Visit https://sites.google.com/view/modem-v2 for videos and more details.

This paper presents the Nexar Dashcam Collision Prediction Dataset and Challenge, designed to support research in traffic event analysis, collision prediction, and autonomous vehicle safety. The dataset consists of 1,500 annotated video clips, each approximately 40 seconds long, capturing a diverse range of real-world traffic scenarios. Videos are labeled with event type (collision/near-collision vs. normal driving), environmental conditions (lighting conditions and weather), and scene type (urban, rural, highway, etc.). For collision and near-collision cases, additional temporal labels are provided, including the precise moment of the event and the alert time, marking when the collision first becomes predictable. To advance research on accident prediction, we introduce the Nexar Dashcam Collision Prediction Challenge, a public competition on top of this dataset. Participants are tasked with developing machine learning models that predict the likelihood of an imminent collision, given an input video. Model performance is evaluated using the average precision (AP) computed across multiple intervals before the accident (i.e. 500 ms, 1000 ms, and 1500 ms prior to the event), emphasizing the importance of early and reliable predictions. The dataset is released under an open license with restrictions on unethical use, ensuring responsible research and innovation.

Based on a time-dependent Ginzburg-Landau system of equations and finite element modeling, we present novel results related with the physics of phase-slippage in superconducting wires surrounded by a non-superconductive environment. These results are obtained within our previously reported approach related to superconducting rings and superconductive gravitational wave detector transducers. It is shown that the phase-slip centers (PSCs) can be effective in originating not only positive but also negative thermal fluxes. With an appropriate design utilizing thermal diodes, PSCs can serve as cryocooling engines. Operating at Tsim 1 K cryostat cold-finger, they can achieve sub-Kelvin temperatures without using ^3He.

Physics-Informed Neural Networks (PINNs) have emerged as a promising deep learning framework for approximating numerical solutions to partial differential equations (PDEs). However, conventional PINNs, relying on multilayer perceptrons (MLP), neglect the crucial temporal dependencies inherent in practical physics systems and thus fail to propagate the initial condition constraints globally and accurately capture the true solutions under various scenarios. In this paper, we introduce a novel Transformer-based framework, termed PINNsFormer, designed to address this limitation. PINNsFormer can accurately approximate PDE solutions by utilizing multi-head attention mechanisms to capture temporal dependencies. PINNsFormer transforms point-wise inputs into pseudo sequences and replaces point-wise PINNs loss with a sequential loss. Additionally, it incorporates a novel activation function, Wavelet, which anticipates Fourier decomposition through deep neural networks. Empirical results demonstrate that PINNsFormer achieves superior generalization ability and accuracy across various scenarios, including PINNs failure modes and high-dimensional PDEs. Moreover, PINNsFormer offers flexibility in integrating existing learning schemes for PINNs, further enhancing its performance.

We propose prioritized unit propagation with periodic resetting, which is a simple but surprisingly effective algorithm for solving random SAT instances that are meant to be hard. In particular, an evaluation on the Random Track of the 2017 and 2018 SAT competitions shows that a basic prototype of this simple idea already ranks at second place in both years. We share this observation in the hope that it helps the SAT community better understand the hardness of random instances used in competitions and inspire other interesting ideas on SAT solving.

Recent work in scientific machine learning (SciML) has focused on incorporating partial differential equation (PDE) information into the learning process. Much of this work has focused on relatively ``easy'' PDE operators (e.g., elliptic and parabolic), with less emphasis on relatively ``hard'' PDE operators (e.g., hyperbolic). Within numerical PDEs, the latter problem class requires control of a type of volume element or conservation constraint, which is known to be challenging. Delivering on the promise of SciML requires seamlessly incorporating both types of problems into the learning process. To address this issue, we propose ProbConserv, a framework for incorporating conservation constraints into a generic SciML architecture. To do so, ProbConserv combines the integral form of a conservation law with a Bayesian update. We provide a detailed analysis of ProbConserv on learning with the Generalized Porous Medium Equation (GPME), a widely-applicable parameterized family of PDEs that illustrates the qualitative properties of both easier and harder PDEs. ProbConserv is effective for easy GPME variants, performing well with state-of-the-art competitors; and for harder GPME variants it outperforms other approaches that do not guarantee volume conservation. ProbConserv seamlessly enforces physical conservation constraints, maintains probabilistic uncertainty quantification (UQ), and deals well with shocks and heteroscedasticities. In each case, it achieves superior predictive performance on downstream tasks.

Robotic simulators are crucial for academic research and education as well as the development of safety-critical applications. Reinforcement learning environments -- simple simulations coupled with a problem specification in the form of a reward function -- are also important to standardize the development (and benchmarking) of learning algorithms. Yet, full-scale simulators typically lack portability and parallelizability. Vice versa, many reinforcement learning environments trade-off realism for high sample throughputs in toy-like problems. While public data sets have greatly benefited deep learning and computer vision, we still lack the software tools to simultaneously develop -- and fairly compare -- control theory and reinforcement learning approaches. In this paper, we propose an open-source OpenAI Gym-like environment for multiple quadcopters based on the Bullet physics engine. Its multi-agent and vision based reinforcement learning interfaces, as well as the support of realistic collisions and aerodynamic effects, make it, to the best of our knowledge, a first of its kind. We demonstrate its use through several examples, either for control (trajectory tracking with PID control, multi-robot flight with downwash, etc.) or reinforcement learning (single and multi-agent stabilization tasks), hoping to inspire future research that combines control theory and machine learning.

In this study, we propose a multi branched network approach to predict the dynamics of a physics attractor characterized by intricate and chaotic behavior. We introduce a unique neural network architecture comprised of Radial Basis Function (RBF) layers combined with an attention mechanism designed to effectively capture nonlinear inter-dependencies inherent in the attractor's temporal evolution. Our results demonstrate successful prediction of the attractor's trajectory across 100 predictions made using a real-world dataset of 36,700 time-series observations encompassing approximately 28 minutes of activity. To further illustrate the performance of our proposed technique, we provide comprehensive visualizations depicting the attractor's original and predicted behaviors alongside quantitative measures comparing observed versus estimated outcomes. Overall, this work showcases the potential of advanced machine learning algorithms in elucidating hidden structures in complex physical systems while offering practical applications in various domains requiring accurate short-term forecasting capabilities.

ARC Challenge appears more difficult than ARC Easy for modern LLMs primarily due to an evaluation setup that prevents direct comparison of answer choices rather than inherent complexity. Although some researchers have quietly shifted to a more appropriate scheme over the last year, the implications of this change have yet to be widely acknowledged. We highlight this overlooked shift, show how similar evaluation practices falsely imply reasoning deficits in other benchmarks, and demonstrate that fairer methods dramatically reduce performance gaps (e.g. on SIQA) and even yield superhuman results (OpenBookQA). In doing so, we reveal how evaluation shapes perceived difficulty and offer guidelines to ensure that multiple-choice evaluations accurately reflect actual model capabilities.

Science and Engineering fairs offer K-12 students opportunities to engage with authentic STEM practices. Particularly, students are given the chance to experience authentic and open inquiry processes, by defining which themes, questions and approaches will guide their scientific endeavors. In this study, we analyzed data from over 5,000 projects presented at a nationwide science fair in Brazil over the past 20 years using topic modeling to identify the main topics that have driven students' inquiry and design. Our analysis identified a broad range of topics being explored, with significant variations over time, region, and school setting. We argue those results and proposed methodology can not only support further research in the context of science fairs, but also inform instruction and design of contexts-specific resources to support students in open inquiry experiences in different settings.

Estimating the difficulty of multiple-choice questions would be great help for educators who must spend substantial time creating and piloting stimuli for their tests, and for learners who want to practice. Supervised approaches to difficulty estimation have yielded to date mixed results. In this contribution we leverage an aspect of generative large models which might be seen as a weakness when answering questions, namely their uncertainty, and exploit it towards exploring correlations between two different metrics of uncertainty, and the actual student response distribution. While we observe some present but weak correlations, we also discover that the models' behaviour is different in the case of correct vs wrong answers, and that correlations differ substantially according to the different question types which are included in our fine-grained, previously unused dataset of 451 questions from a Biopsychology course. In discussing our findings, we also suggest potential avenues to further leverage model uncertainty as an additional proxy for item difficulty.

Math reasoning is becoming an ever increasing area of focus as we scale large language models. However, even the previously-toughest evals like MATH are now close to saturated by frontier models (90.0% for o1-mini and 86.5% for Gemini 1.5 Pro). We introduce HARP, Human Annotated Reasoning Problems (for Math), consisting of 5,409 problems from the US national math competitions (A(J)HSME, AMC, AIME, USA(J)MO). Of these, 4,780 have answers that are automatically check-able (with libraries such as SymPy). These problems range six difficulty levels, with frontier models performing relatively poorly on the hardest bracket of 197 problems (average accuracy 41.1% for o1-mini, and 9.6% for Gemini 1.5 Pro). Our dataset also features multiple choices (for 4,110 problems) and an average of two human-written, ground-truth solutions per problem, offering new avenues of research that we explore briefly. We report evaluations for many frontier models and share some interesting analyses, such as demonstrating that frontier models across families intrinsically scale their inference-time compute for more difficult problems. Finally, we open source all code used for dataset construction (including scraping) and all code for evaluation (including answer checking) to enable future research at: https://github.com/aadityasingh/HARP.

Rapid progress in machine learning and artificial intelligence (AI) has brought increasing attention to the potential impacts of AI technologies on society. In this paper we discuss one such potential impact: the problem of accidents in machine learning systems, defined as unintended and harmful behavior that may emerge from poor design of real-world AI systems. We present a list of five practical research problems related to accident risk, categorized according to whether the problem originates from having the wrong objective function ("avoiding side effects" and "avoiding reward hacking"), an objective function that is too expensive to evaluate frequently ("scalable supervision"), or undesirable behavior during the learning process ("safe exploration" and "distributional shift"). We review previous work in these areas as well as suggesting research directions with a focus on relevance to cutting-edge AI systems. Finally, we consider the high-level question of how to think most productively about the safety of forward-looking applications of AI.

Self-supervised learning (SSL) has emerged as a powerful framework to learn representations from raw data without supervision. Yet in practice, engineers face issues such as instability in tuning optimizers and collapse of representations during training. Such challenges motivate the need for a theory to shed light on the complex interplay between the choice of data augmentation, network architecture, and training algorithm. We study such an interplay with a precise analysis of generalization performance on both pretraining and downstream tasks in a theory friendly setup, and highlight several insights for SSL practitioners that arise from our theory.

A large amount of effort has recently been put into understanding the barren plateau phenomenon. In this perspective article, we face the increasingly loud elephant in the room and ask a question that has been hinted at by many but not explicitly addressed: Can the structure that allows one to avoid barren plateaus also be leveraged to efficiently simulate the loss classically? We present strong evidence that commonly used models with provable absence of barren plateaus are also classically simulable, provided that one can collect some classical data from quantum devices during an initial data acquisition phase. This follows from the observation that barren plateaus result from a curse of dimensionality, and that current approaches for solving them end up encoding the problem into some small, classically simulable, subspaces. Thus, while stressing quantum computers can be essential for collecting data, our analysis sheds serious doubt on the non-classicality of the information processing capabilities of parametrized quantum circuits for barren plateau-free landscapes. We end by discussing caveats in our arguments, the role of smart initializations and the possibility of provably superpolynomial, or simply practical, advantages from running parametrized quantum circuits.