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Applications/Neuroscience, Cognitive Science

Hsiao-Yu Tung, Mingyu Ding, Zhenfang Chen, Daniel Bear, Chuang Gan, Josh Tenenbaum, Dan Yamins, Judith Fan, Kevin Smith

General physical scene understanding requires more than simply localizing and recognizing objects -- it requires knowledge that objects can have different latent properties (e.g., mass or elasticity), and that those properties affect the outcome of physical events. While there has been great progress in physical and video prediction models in recent years, benchmarks to test their performance typically do not require an understanding that objects have individual physical properties, or at best test only those properties that are directly observable (e.g., size or color). This work proposes a novel dataset and benchmark, termed Physion++, that rigorously evaluates visual physical prediction in artificial systems under circumstances where those predictions rely on accurate estimates of the latent physical properties of objects in the scene. Specifically, we test scenarios where accurate prediction relies on estimates of properties such as mass, friction, elasticity, and deformability, and where the values of those properties can only be inferred by observing how objects move and interact with other objects or fluids. We evaluate the performance of a number of state-of-the-art prediction models that span a variety of levels of learning vs. built-in knowledge, and compare that performance to a set of human predictions. We find that models that have been trained using standard regimes and datasets do not spontaneously learn to make inferences about latent properties, but also that models that encode objectness and physical states tend to make better predictions. However, there is still a huge gap between all models and human performance, and all models' predictions correlate poorly with those made by humans, suggesting that no state-of-the-art model is learning to make physical predictions in a human-like way. These results show that current deep learning models that succeed in some settings nevertheless fail to achieve human-level physical prediction in other cases, especially those where latent property inference is required. Project page: https://dingmyu.github.io/physion_v2/

Applications/Climate

Sebastian Gerard, Yu Zhao, Josephine Sullivan

We present a multi-temporal, multi-modal remote-sensing dataset for predicting how active wildfires will spread at a resolution of 24 hours. The dataset consists of 13607 images across 607 fire events in the United States from January 2018 to October 2021. For each fire event, the dataset contains a full time series of daily observations, containing detected active fires and variables related to fuel, topography and weather conditions. The dataset is challenging due to: a) its inputs being multi-temporal, b) the high number of 23 multi-modal input channels, c) highly imbalanced labels and d) noisy labels, due to smoke, clouds, and inaccuracies in the active fire detection. The underlying complexity of the physical processes adds to these challenges. Compared to existing public datasets in this area, WildfireSpreadTS allows for multi-temporal modeling of spreading wildfires, due to its time series structure. Furthermore, we provide additional input modalities and a high spatial resolution of 375m for the active fire maps. We publish this dataset to encourage further research on this important task with multi-temporal, noise-resistant or generative methods, uncertainty estimation or advanced optimization techniques that deal with the high-dimensional input space.

Applications/Physics

Atul Kumar Sinha, Daniele Paliotta, Bálint Máté, John Raine, Tobias Golling, François Fleuret

Deep learning methods have gained popularity in high energy physics for fast modeling of particle showers in detectors. Detailed simulation frameworks such as the gold standard \textsc{Geant4} are computationally intensive, and current deep generative architectures work on discretized, lower resolution versions of the detailed simulation. The development of models that work at higher spatial resolutions is currently hindered by the complexity of the full simulation data, and by the lack of simpler, more interpretable benchmarks. Our contribution is \textsc{SUPA}, the SUrrogate PArticle propagation simulator, an algorithm and software package for generating data by simulating simplified particle propagation, scattering and shower development in matter. The generation is extremely fast and easy to use compared to \textsc{Geant4}, but still exhibits the key characteristics and challenges of the detailed simulation. The proposed simulator generates thousands of particle showers per second on a desktop machine, a speed up of up to 6 orders of magnitudes over \textsc{Geant4}, and stores detailed geometric information about the shower propagation. \textsc{\textsc{SUPA}} provides much greater flexibility for setting initial conditions and defining multiple benchmarks for the development of models. Moreover, interpreting particle showers as point clouds creates a connection to geometric machine learning and provides challenging and fundamentally new datasets for the field.

Applications/Physics

Xiao-Yang Liu, Zeliang Zhang

Google's quantum supremacy announcement has received broad questions from academia and industry due to the debatable estimate of 10,000 years' running time for the classical simulation task on the Summit supercomputer. Has quantum supremacy already come? Or will it come in one or two decades later? To avoid hasty advertisements of quantum supremacy by tech giants or quantum startups and eliminate the cost of dedicating a team to the classical simulation task, we advocate an open-source approach to maintain a trustable benchmark performance. In this paper, we take a reinforcement learning approach for the classical simulation of quantum circuits and demonstrate its great potential by reporting an estimated simulation time of less than 4 days, a speedup of 5.40x over the state-of-the-art method. Specifically, we formulate the classical simulation task as a tensor network contraction ordering problem using the K-spin Ising model and employ a novel Hamiltonina-based reinforcement learning algorithm. Then, we establish standard criteria to evaluate the performance of classical simulation of quantum circuits. We develop a dozen of massively parallel environments to simulate quantum circuits. We open-source our parallel gym environments and benchmarks. We hope the AI/ML community and quantum physics community will collaborate to maintain reference curves for validating an unequivocal first demonstration of empirical quantum supremacy.

Applications/Computer Vision

Hong-Xing Yu, Yang Zheng, Yuan Gao, Yitong Deng, Bo Zhu, Jiajun Wu

We study recovering fluid density and velocity from sparse multiview videos. Existing neural dynamic reconstruction methods predominantly rely on optical flows; therefore, they cannot accurately estimate the density and uncover the underlying velocity due to the inherent visual ambiguities of fluid velocity, as fluids are often shapeless and lack stable visual features. The challenge is further pronounced by the turbulent nature of fluid flows, which calls for properly designed fluid velocity representations. To address these challenges, we propose hybrid neural fluid fields (HyFluid), a neural approach to jointly infer fluid density and velocity fields. Specifically, to deal with visual ambiguities of fluid velocity, we introduce a set of physics-based losses that enforce inferring a physically plausible velocity field, which is divergence-free and drives the transport of density. To deal with the turbulent nature of fluid velocity, we design a hybrid neural velocity representation that includes a base neural velocity field that captures most irrotational energy and a vortex particle-based velocity that models residual turbulent velocity. We show that our method enables recovering vortical flow details. Our approach opens up possibilities for various learning and reconstruction applications centered around 3D incompressible flow, including fluid re-simulation and editing, future prediction, and neural dynamic scene composition. Project website: https://kovenyu.com/HyFluid/

Applications/Computer Vision

Tom Monnier, Jake Austin, Angjoo Kanazawa, Alexei Efros, Mathieu Aubry

Given a set of calibrated images of a scene, we present an approach that produces a simple, compact, and actionable 3D world representation by means of 3D primitives. While many approaches focus on recovering high-fidelity 3D scenes, we focus on parsing a scene into mid-level 3D representations made of a small set of textured primitives. Such representations are interpretable, easy to manipulate and suited for physics-based simulations. Moreover, unlike existing primitive decomposition methods that rely on 3D input data, our approach operates directly on images through differentiable rendering. Specifically, we model primitives as textured superquadric meshes and optimize their parameters from scratch with an image rendering loss. We highlight the importance of modeling transparency for each primitive, which is critical for optimization and also enables handling varying numbers of primitives. We show that the resulting textured primitives faithfully reconstruct the input images and accurately model the visible 3D points, while providing amodal shape completions of unseen object regions. We compare our approach to the state of the art on diverse scenes from DTU, and demonstrate its robustness on real-life captures from BlendedMVS and Nerfstudio. We also showcase how our results can be used to effortlessly edit a scene or perform physical simulations. Code and video results are available at https://www.tmonnier.com/DBW.

Deep Learning/Generative Models and Autoencoders

Jiawei Ren, Mingyuan Zhang, Cunjun Yu, Xiao Ma, Liang Pan, Ziwei Liu

Generating animation of physics-based characters with intuitive control has long been a desirable task with numerous applications. However, generating physically simulated animations that reflect high-level human instructions remains a difficult problem due to the complexity of physical environments and the richness of human language. In this paper, we present $\textbf{InsActor}$, a principled generative framework that leverages recent advancements in diffusion-based human motion models to produce instruction-driven animations of physics-based characters.Our framework empowers InsActor to capture complex relationships between high-level human instructions and character motions by employing diffusion policies for flexibly conditioned motion planning.To overcome invalid states and infeasible state transitions in planned motions, InsActor discovers low-level skills and maps plans to latent skill sequences in a compact latent space. Extensive experiments demonstrate that InsActor achieves state-of-the-art results on various tasks, including instruction-driven motion generation and instruction-driven waypoint heading. Notably, the ability of InsActor to generate physically simulated animations using high-level human instructions makes it a valuable tool, particularly in executing long-horizon tasks with a rich set of instructions. Our project page is available at [jiawei-ren.github.io/projects/insactor/index.html](https://jiawei-ren.github.io/projects/insactor/index.html)

Deep Learning/Attention Mechanisms

Jerry Yao-Chieh Hu, Donglin Yang, Dennis Wu, Chenwei Xu, Bo-Yu Chen, Han Liu

We introduce the sparse modern Hopfield model as a sparse extension of the modern Hopfield model.Like its dense counterpart, the sparse modern Hopfield model equips a memory-retrieval dynamics whose one-step approximation corresponds to the sparse attention mechanism. Theoretically, our key contribution is a principled derivation of a closed-form sparse Hopfield energy using the convex conjugate of the sparse entropic regularizer.Building upon this, we derive the sparse memory retrieval dynamics from the sparse energy function and show its one-step approximation is equivalent to the sparse-structured attention.Importantly, we provide a sparsity-dependent memory retrieval error bound which is provably tighter than its dense analog.The conditions for the benefits of sparsity to arise are therefore identified and discussed.In addition, we show that the sparse modern Hopfield model maintains the robust theoretical properties of its dense counterpart, including rapid fixed point convergence and exponential memory capacity.Empirically, we use both synthetic and real-world datasets to demonstrate that the sparse Hopfield model outperforms its dense counterpart in many situations.

Deep Learning/Theory

‪Yotam Alexander‬‏, Nimrod De La Vega, Noam Razin, Nadav Cohen

The question of what makes a data distribution suitable for deep learning is a fundamental open problem. Focusing on locally connected neural networks (a prevalent family of architectures that includes convolutional and recurrent neural networks as well as local self-attention models), we address this problem by adopting theoretical tools from quantum physics. Our main theoretical result states that a certain locally connected neural network is capable of accurate prediction over a data distribution if and only if the data distribution admits low quantum entanglement under certain canonical partitions of features. As a practical application of this result, we derive a preprocessing method for enhancing the suitability of a data distribution to locally connected neural networks. Experiments with widespread models over various datasets demonstrate our findings. We hope that our use of quantum entanglement will encourage further adoption of tools from physics for formally reasoning about the relation between deep learning and real-world data.

Applications/Physics

Benjamin Holzschuh, Simona Vegetti, Nils Thuerey

We propose to solve inverse problems involving the temporal evolution of physics systems by leveraging recent advances from diffusion models. Our method moves the system's current state backward in time step by step by combining an approximate inverse physics simulator and a learned correction function. A central insight of our work is that training the learned correction with a single-step loss is equivalent to a score matching objective, while recursively predicting longer parts of the trajectory during training relates to maximum likelihood training of a corresponding probability flow.We highlight the advantages of our algorithm compared to standard denoising score matching and implicit score matching, as well as fully learned baselines for a wide range of inverse physics problems. The resulting inverse solver has excellent accuracy and temporal stability and, in contrast to other learned inverse solvers, allows for sampling the posterior of the solutions. Code and experiments are available at https://github.com/tum-pbs/SMDP.

Applications/Chemistry and Drug Discovery

Karolis Martinkus, Jan Ludwiczak, WEI-CHING LIANG, Julien Lafrance-Vanasse, Isidro Hotzel, Arvind Rajpal, Yan Wu, Kyunghyun Cho, Richard Bonneau, Vladimir Gligorijevic 等

We introduce AbDiffuser, an equivariant and physics-informed diffusion model for the joint generation of antibody 3D structures and sequences. AbDiffuser is built on top of a new representation of protein structure, relies on a novel architecture for aligned proteins, and utilizes strong diffusion priors to improve the denoising process. Our approach improves protein diffusion by taking advantage of domain knowledge and physics-based constraints; handles sequence-length changes; and reduces memory complexity by an order of magnitude, enabling backbone and side chain generation. We validate AbDiffuser in silico and in vitro. Numerical experiments showcase the ability of AbDiffuser to generate antibodies that closely track the sequence and structural properties of a reference set. Laboratory experiments confirm that all 16 HER2 antibodies discovered were expressed at high levels and that 57.1% of the selected designs were tight binders.

Applications/Computer Vision

Rong Wang, Wei Mao, Hongdong Li

This paper addresses the task of 3D pose estimation for a hand interacting with an object from a single image observation. When modeling hand-object interaction, previous works mainly exploit proximity cues, while overlooking the dynamical nature that the hand must stably grasp the object to counteract gravity and thus preventing the object from slipping or falling. These works fail to leverage dynamical constraints in the estimation and consequently often produce unstable results. Meanwhile, refining unstable configurations with physics-based reasoning remains challenging, both by the complexity of contact dynamics and by the lack of effective and efficient physics inference in the data-driven learning framework. To address both issues, we present DeepSimHO: a novel deep-learning pipeline that combines forward physics simulation and backward gradient approximation with a neural network. Specifically, for an initial hand-object pose estimated by a base network, we forward it to a physics simulator to evaluate its stability. However, due to non-smooth contact geometry and penetration, existing differentiable simulators can not provide reliable state gradient. To remedy this, we further introduce a deep network to learn the stability evaluation process from the simulator, while smoothly approximating its gradient and thus enabling effective back-propagation. Extensive experiments show that our method noticeably improves the stability of the estimation and achieves superior efficiency over test-time optimization. The code is available at https://github.com/rongakowang/DeepSimHO.

Deep Learning/Graph Neural Networks

Johann Brehmer, Pim de Haan, Sönke Behrends, Taco Cohen

Problems involving geometric data arise in physics, chemistry, robotics, computer vision, and many other fields. Such data can take numerous forms, for instance points, direction vectors, translations, or rotations, but to date there is no single architecture that can be applied to such a wide variety of geometric types while respecting their symmetries. In this paper we introduce the Geometric Algebra Transformer (GATr), a general-purpose architecture for geometric data. GATr represents inputs, outputs, and hidden states in the projective geometric (or Clifford) algebra, which offers an efficient 16-dimensional vector-space representation of common geometric objects as well as operators acting on them. GATr is equivariant with respect to E(3), the symmetry group of 3D Euclidean space. As a Transformer, GATr is versatile, efficient, and scalable. We demonstrate GATr in problems from n-body modeling to wall-shear-stress estimation on large arterial meshes to robotic motion planning. GATr consistently outperforms both non-geometric and equivariant baselines in terms of error, data efficiency, and scalability.

Deep Learning/Generative Models and Autoencoders

Zhihan Gao, Xingjian Shi, Boran Han, Hao Wang, Xiaoyong Jin, Danielle Maddix, Yi Zhu, Mu Li, Yuyang (Bernie) Wang

Earth system forecasting has traditionally relied on complex physical models that are computationally expensive and require significant domain expertise.In the past decade, the unprecedented increase in spatiotemporal Earth observation data has enabled data-driven forecasting models using deep learning techniques.These models have shown promise for diverse Earth system forecasting tasks but either struggle with handling uncertainty or neglect domain-specific prior knowledge, resulting in averaging possible futures to blurred forecasts or generating physically implausible predictions.To address these limitations, we propose a two-stage pipeline for probabilistic spatiotemporal forecasting: 1) We develop *PreDiff*, a conditional latent diffusion model capable of probabilistic forecasts. 2) We incorporate an explicit knowledge alignment mechanism to align forecasts with domain-specific physical constraints. This is achieved by estimating the deviation from imposed constraints at each denoising step and adjusting the transition distribution accordingly.We conduct empirical studies on two datasets: N-body MNIST, a synthetic dataset with chaotic behavior, and SEVIR, a real-world precipitation nowcasting dataset. Specifically, we impose the law of conservation of energy in N-body MNIST and anticipated precipitation intensity in SEVIR. Experiments demonstrate the effectiveness of PreDiff in handling uncertainty, incorporating domain-specific prior knowledge, and generating forecasts that exhibit high operational utility.

Applications/Neuroscience, Cognitive Science

Aran Nayebi, Rishi Rajalingham, Mehrdad Jazayeri, Guangyu Robert Yang

Humans and animals have a rich and flexible understanding of the physical world, which enables them to infer the underlying dynamical trajectories of objects and events, plausible future states, and use that to plan and anticipate the consequences of actions.However, the neural mechanisms underlying these computations are unclear.We combine a goal-driven modeling approach with dense neurophysiological data and high-throughput human behavioral readouts that contain thousands of comparisons to directly impinge on this question.Specifically, we construct and evaluate several classes of sensory-cognitive networks to predict the future state of rich, ethologically-relevant environments, ranging from self-supervised end-to-end models with pixel-wise or object-slot objectives, to models that future predict in the latent space of purely static image-pretrained or dynamic video-pretrained foundation models.We find that ``scale is \emph{not} all you need'', and that many state-of-the-art machine learning models fail to perform well on our neural and behavioral benchmarks for future prediction.In fact, only one class of models matches these data well overall.We find that neural responses are currently best predicted by models trained to predict the future state of their environment in the \emph{latent} space of pretrained foundation models optimized for \emph{dynamic} scenes in a self-supervised manner.These models also approach the neurons' ability to predict the environmental state variables that are visually hidden from view, despite not being explicitly trained to do so.Finally, we find that not all foundation model latents are equal.Notably, models that future predict in the latent space of video foundation models that are optimized to support a \emph{diverse} range of egocentric sensorimotor tasks, reasonably match \emph{both} human behavioral error patterns and neural dynamics across all environmental scenarios that we were able to test.Overall, these findings suggest that the neural mechanisms and behaviors of primate mental simulation have strong inductive biases associated with them, and are thus far most consistent with being optimized to future predict on \emph{reusable} visual representations that are useful for Embodied AI more generally.

Applications/Chemistry and Drug Discovery

Wengong Jin, Siranush Sarkizova, Xun Chen, Nir HaCohen, Caroline Uhler

Protein-ligand binding prediction is a fundamental problem in AI-driven drug discovery. Previous work focused on supervised learning methods for small molecules where binding affinity data is abundant, but it is hard to apply the same strategy to other ligand classes like antibodies where labelled data is limited. In this paper, we explore unsupervised approaches and reformulate binding energy prediction as a generative modeling task. Specifically, we train an energy-based model on a set of unlabelled protein-ligand complexes using SE(3) denoising score matching (DSM) and interpret its log-likelihood as binding affinity. Our key contribution is a new equivariant rotation prediction network called Neural Euler's Rotation Equations (NERE) for SE(3) DSM. It predicts a rotation by modeling the force and torque between protein and ligand atoms, where the force is defined as the gradient of an energy function with respect to atom coordinates. Using two protein-ligand and antibody-antigen binding affinity prediction benchmarks, we show that NERE outperforms all unsupervised baselines (physics-based potentials and protein language models) in both cases and surpasses supervised baselines in the antibody case.

Deep Learning/Graph Neural Networks

Liming Wu, Zhichao Hou, Jirui Yuan, Yu Rong, Wenbing Huang

Learning to represent and simulate the dynamics of physical systems is a crucial yet challenging task. Existing equivariant Graph Neural Network (GNN) based methods have encapsulated the symmetry of physics, \emph{e.g.}, translations, rotations, etc, leading to better generalization ability. Nevertheless, their frame-to-frame formulation of the task overlooks the non-Markov property mainly incurred by unobserved dynamics in the environment. In this paper, we reformulate dynamics simulation as a spatio-temporal prediction task, by employing the trajectory in the past period to recover the Non-Markovian interactions. We propose Equivariant Spatio-Temporal Attentive Graph Networks (ESTAG), an equivariant version of spatio-temporal GNNs, to fulfil our purpose. At its core, we design a novel Equivariant Discrete Fourier Transform (EDFT) to extract periodic patterns from the history frames, and then construct an Equivariant Spatial Module (ESM) to accomplish spatial message passing, and an Equivariant Temporal Module (ETM) with the forward attention and equivariant pooling mechanisms to aggregate temporal message. We evaluate our model on three real datasets corresponding to the molecular-, protein- and macro-level. Experimental results verify the effectiveness of ESTAG compared to typical spatio-temporal GNNs and equivariant GNNs.

Applications/Physics

Laurence Midgley, Vincent Stimper, Javier Antorán, Emile Mathieu, Bernhard Schölkopf, José Miguel Hernández-Lobato

Coupling normalizing flows allow for fast sampling and density evaluation, making them the tool of choice for probabilistic modeling of physical systems. However, the standard coupling architecture precludes endowing flows that operate on the Cartesian coordinates of atoms with the SE(3) and permutation invariances of physical systems. This work proposes a coupling flow that preserves SE(3) and permutation equivariance by performing coordinate splits along additional augmented dimensions. At each layer, the flow maps atoms' positions into learned SE(3) invariant bases, where we apply standard flow transformations, such as monotonic rational-quadratic splines, before returning to the original basis.Crucially, our flow preserves fast sampling and density evaluation, and may be used to produce unbiased estimates of expectations with respect to the target distribution via importance sampling.When trained on the DW4, LJ13, and QM9-positional datasets, our flow is competitive with equivariant continuous normalizing flows and diffusion models, while allowing sampling more than an order of magnitude faster.Moreover, to the best of our knowledge, we are the first to learn the full Boltzmann distribution of alanine dipeptide by only modeling the Cartesian positions of its atoms.Lastly, we demonstrate that our flow can be trained to approximately sample from the Boltzmann distribution of the DW4 and LJ13 particle systems using only their energy functions.

Deep Learning/Algorithms

Alexander Borzunov, Max Ryabinin, Artem Chumachenko, Dmitry Baranchuk, Tim Dettmers, Younes Belkada, Pavel Samygin, Colin Raffel

Large language models (LLMs) are useful in many NLP tasks and become more capable with size, with the best open-source models having over 50 billion parameters. However, using these 50B+ models requires high-end hardware, making them inaccessible to most researchers. In this work, we investigate methods for cost-efficient inference and fine-tuning of LLMs, comparing local and distributed strategies. We observe that a large enough model (50B+) can run efficiently even on geodistributed devices in a consumer-grade network. This could allow running LLM efficiently by pooling together idle compute resources of multiple research groups and volunteers. We address two open problems: (1) how to perform inference and fine-tuning reliably if any device can disconnect abruptly and (2) how to partition LLMs between devices with uneven hardware, joining and leaving at will. In order to do that, we develop special fault-tolerant inference algorithms and load-balancing protocols that automatically assign devices to maximize the total system throughput. We showcase these algorithms in Petals — a decentralized system that runs Llama 2 (70B) and BLOOM (176B) over the Internet up to $10\times$ faster than offloading for interactive generation. We evaluate the performance of our system in simulated conditions and a real-world setup spanning two continents.

Deep Learning/Generative Models and Autoencoders

Alexander Shmakov, Kevin Greif, Michael Fenton, Aishik Ghosh, Pierre Baldi, Daniel Whiteson

High-energy collisions at the Large Hadron Collider (LHC) provide valuable insights into open questions in particle physics. However, detector effects must be corrected before measurements can be compared to certain theoretical predictions or measurements from other detectors. Methods to solve this inverse problem of mapping detector observations to theoretical quantities of the underlying collision are essential parts of many physics analyses at the LHC. We investigate and compare various generative deep learning methods to approximate this inverse mapping. We introduce a novel unified architecture, termed latent variational diffusion models, which combines the latent learning of cutting-edge generative art approaches with an end-to-end variational framework. We demonstrate the effectiveness of this approach for reconstructing global distributions of theoretical kinematic quantities, as well as for ensuring the adherence of the learned posterior distributions to known physics constraints. Our unified approach achieves a distribution-free distance to the truth of over 20 times smaller than non-latent state-of-the-art baseline and 3 times smaller than traditional latent diffusion models.