论文检索

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/Physics

Junwoo Cho, Seungtae Nam, Hyunmo Yang, Seok-Bae Yun, Youngjoon Hong, Eunbyung Park

Physics-informed neural networks (PINNs) have recently emerged as promising data-driven PDE solvers showing encouraging results on various PDEs. However, there is a fundamental limitation of training PINNs to solve multi-dimensional PDEs and approximate very complex solution functions.The number of training points (collocation points) required on these challenging PDEs grows substantially, and it is severely limited due to the expensive computational costs and heavy memory overhead.To overcome this limit, we propose a network architecture and training algorithm for PINNs.The proposed method, separable PINN (SPINN), operates on a per-axis basis to decrease the number of network propagations in multi-dimensional PDEs instead of point-wise processing in conventional PINNs.We also propose using forward-mode automatic differentiation to reduce the computational cost of computing PDE residuals, enabling a large number of collocation points ($>10^7$) on a single commodity GPU. The experimental results show significantly reduced computational costs ($62\times$ in wall-clock time, $1,394\times$ in FLOPs given the same number of collocation points) in multi-dimensional PDEs while achieving better accuracy.Furthermore, we present that SPINN can solve a chaotic (2+1)-d Navier-Stokes equation much faster than the best-performing prior method (9 minutes vs. 10 hours in a single GPU), maintaining accuracy.Finally, we showcase that SPINN can accurately obtain the solution of a highly nonlinear and multi-dimensional PDE, a (3+1)-d Navier-Stokes equation.For visualized results and code, please see https://jwcho5576.github.io/spinn.github.io/.

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.

Miscellaneous Aspects of Machine Learning/Representation Learning

Guillaume Huguet, Alexander Tong, Edward De Brouwer, Yanlei Zhang, Guy Wolf, Ian Adelstein, Smita Krishnaswamy

Diffusion-based manifold learning methods have proven useful in representation learning and dimensionality reduction of modern high dimensional, high throughput, noisy datasets. Such datasets are especially present in fields like biology and physics. While it is thought that these methods preserve underlying manifold structure of data by learning a proxy for geodesic distances, no specific theoretical links have been established. Here, we establish such a link via results in Riemannian geometry explicitly connecting heat diffusion to manifold distances. In this process, we also formulate a more general heat kernel based manifold embedding method that we call heat geodesic embeddings. This novel perspective makes clearer the choices available in manifold learning and denoising. Results show that our method outperforms existing state of the art in preserving ground truth manifold distances, and preserving cluster structure in toy datasets. We also showcase our method on single cell RNA-sequencing datasets with both continuum and cluster structure, where our method enables interpolation of withheld timepoints of data. Finally, we show that parameters of our more general method can be configured to give results similar to PHATE (a state-of-the-art diffusion based manifold learning method) as well as SNE (an attraction/repulsion neighborhood based method that forms the basis of t-SNE).

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.

Miscellaneous Aspects of Machine Learning/Causality

Mateusz Olko, Michał Zając, Aleksandra Nowak, Nino Scherrer, Yashas Annadani, Stefan Bauer, Łukasz Kuciński, Piotr Miłoś

Inferring causal structure from data is a challenging task of fundamental importance in science. Often, observational data alone is not enough to uniquely identify a system’s causal structure. The use of interventional data can address this issue, however, acquiring these samples typically demands a considerable investment of time and physical or financial resources. In this work, we are concerned with the acquisition of interventional data in a targeted manner to minimize the number of required experiments. We propose a novel Gradient-based Intervention Targeting method, abbreviated GIT, that ’trusts’ the gradient estimator of a gradient-based causal discovery framework to provide signals for the intervention targeting function. We provide extensive experiments in simulated and real-world datasets and demonstrate that GIT performs on par with competitive baselines, surpassing them in the low-data regime.

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/Robotics

Ruihai Wu, Kai Cheng, Yan Zhao, Chuanruo Ning, Guanqi Zhan, Hao Dong

Perceiving and manipulating 3D articulated objects in diverse environments is essential for home-assistant robots. Recent studies have shown that point-level affordance provides actionable priors for downstream manipulation tasks. However, existing works primarily focus on single-object scenarios with homogeneous agents, overlooking the realistic constraints imposed by the environment and the agent's morphology, e.g., occlusions and physical limitations. In this paper, we propose an environment-aware affordance framework that incorporates both object-level actionable priors and environment constraints. Unlike object-centric affordance approaches, learning environment-aware affordance faces the challenge of combinatorial explosion due to the complexity of various occlusions, characterized by their quantities, geometries, positions and poses. To address this and enhance data efficiency, we introduce a novel contrastive affordance learning framework capable of training on scenes containing a single occluder and generalizing to scenes with complex occluder combinations. Experiments demonstrate the effectiveness of our proposed approach in learning affordance considering environment constraints.

Applications/Computer Vision

Jiajun Tang, Haofeng Zhong, Shuchen Weng, Boxin Shi

We present the ilLumination-Aware conditional Image Repainting (LuminAIRe) task to address the unrealistic lighting effects in recent conditional image repainting (CIR) methods. The environment lighting and 3D geometry conditions are explicitly estimated from given background images and parsing masks using a parametric lighting representation and learning-based priors. These 3D conditions are then converted into illumination images through the proposed physically-based illumination rendering and illumination attention module. With the injection of illumination images, physically-correct lighting information is fed into the lighting-realistic generation process and repainted images with harmonized lighting effects in both foreground and background regions can be acquired, whose superiority over the results of state-of-the-art methods is confirmed through extensive experiments. For facilitating and validating the LuminAIRe task, a new dataset Car-LuminAIRe with lighting annotations and rich appearance variants is collected.

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/Computer Vision

DI QI, Tong Yang, Xiangyu Zhang

We present a novel framework for 3D object-centric representation learning. Our approach effectively decomposes complex scenes into individual objects from a single image in an unsupervised fashion. This method, called \underline{s}lot-guided \underline{V}olumetric \underline{O}bject \underline{R}adiance \underline{F}ields~(sVORF), composes volumetric object radiance fields with object slots as a guidance to implement unsupervised 3D scene decomposition. Specifically, sVORF obtains object slots from a single image via a transformer module, maps these slots to volumetric object radiance fields with a hypernetwork and composes object radiance fields with the guidance of object slots at a 3D location. Moreover, sVORF significantly reduces memory requirement due to small-sized pixel rendering during training. We demonstrate the effectiveness of our approach by showing top results in scene decomposition and generation tasks of complex synthetic datasets (e.g., Room-Diverse). Furthermore, we also confirm the potential of sVORF to segment objects in real-world scenes (e.g., the LLFF dataset). We hope our approach can provide preliminary understanding of the physical world and help ease future research in 3D object-centric representation learning.

Deep Learning/Self-Supervised Learning

Shengzhong Liu, Tomoyoshi Kimura, Dongxin Liu, Ruijie Wang, Jinyang Li, Suhas Diggavi, Mani Srivastava, Tarek Abdelzaher

This paper proposes a novel contrastive learning framework, called FOCAL, for extracting comprehensive features from multimodal time-series sensing signals through self-supervised training. Existing multimodal contrastive frameworks mostly rely on the shared information between sensory modalities, but do not explicitly consider the exclusive modality information that could be critical to understanding the underlying sensing physics. Besides, contrastive frameworks for time series have not handled the temporal information locality appropriately. FOCAL solves these challenges by making the following contributions: First, given multimodal time series, it encodes each modality into a factorized latent space consisting of shared features and private features that are orthogonal to each other. The shared space emphasizes feature patterns consistent across sensory modalities through a modal-matching objective. In contrast, the private space extracts modality-exclusive information through a transformation-invariant objective. Second, we propose a temporal structural constraint for modality features, such that the average distance between temporally neighboring samples is no larger than that of temporally distant samples. Extensive evaluations are performed on four multimodal sensing datasets with two backbone encoders and two classifiers to demonstrate the superiority of FOCAL. It consistently outperforms the state-of-the-art baselines in downstream tasks with a clear margin, under different ratios of available labels. The code and self-collected dataset are available at https://github.com/tomoyoshki/focal.

Applications/Physics

Bogdan Raonic, Roberto Molinaro, Tim De Ryck, Tobias Rohner, Francesca Bartolucci, Rima Alaifari, Siddhartha Mishra, Emmanuel de Bézenac

Although very successfully used in conventional machine learning, convolution based neural network architectures -- believed to be inconsistent in function space -- have been largely ignored in the context of learning solution operators of PDEs. Here, we present novel adaptations for convolutional neural networks to demonstrate that they are indeed able to process functions as inputs and outputs. The resulting architecture, termed as convolutional neural operators (CNOs), is designed specifically to preserve its underlying continuous nature, even when implemented in a discretized form on a computer. We prove a universality theorem to show that CNOs can approximate operators arising in PDEs to desired accuracy. CNOs are tested on a novel suite of benchmarks, encompassing a diverse set of PDEs with multi-scale solutions and are observed to significantly outperform baselines, paving the way for an alternative framework for robust and accurate operator learning.