论文检索

Reinforcement Learning · Everything Else

Minjong Yoo, Jinwoo Jang, Wei-Jin Park, Honguk Woo

This study presents an Exploratory Retrieval-Augmented Planning (ExRAP) framework, designed to tackle continual instruction following tasks of embodied agents in dynamic, non-stationary environments. The framework enhances Large Language Models' (LLMs) embodied reasoning capabilities by efficiently exploring the physical environment and establishing the environmental context memory, thereby effectively grounding the task planning process in time-varying environment contexts. In ExRAP, given multiple continual instruction following tasks, each instruction is decomposed into queries on the environmental context memory and task executions conditioned on the query results. To efficiently handle these multiple tasks that are performed continuously and simultaneously, we implement an exploration-integrated task planning scheme by incorporating the information-based exploration into the LLM-based planning process. Combined with memory-augmented query evaluation, this integrated scheme not only allows for a better balance between the validity of the environmental context memory and the load of environment exploration, but also improves overall task performance. Furthermore, we devise a temporal consistency refinement scheme for query evaluation to address the inherent decay of knowledge in the memory. Through experiments with VirtualHome, ALFRED, and CARLA, our approach demonstrates robustness against a variety of embodied instruction following scenarios involving different instruction scales and types, and non-stationarity degrees, and it consistently outperforms other state-of-the-art LLM-based task planning approaches in terms of both goal success rate and execution efficiency.

Physical Models · Physics

Arya Grayeli, Atharva Sehgal, Omar Costilla Reyes, Miles Cranmer, Swarat Chaudhuri

We present a novel method for symbolic regression (SR), the task of searching for compact programmatic hypotheses that best explain a dataset. The problem is commonly solved using genetic algorithms; we show that we can enhance such methods by inducing a library of abstract textual concepts. Our algorithm, called LaSR, uses zero-shot queries to a large language model (LLM) to discover and evolve concepts occurring in known high-performing hypotheses. We discover new hypotheses using a mix of standard evolutionary steps and LLM-guided steps (obtained through zero-shot LLM queries) conditioned on discovered concepts. Once discovered, hypotheses are used in a new round of concept abstraction and evolution. We validate LaSR on the Feynman equations, a popular SR benchmark, as well as a set of synthetic tasks. On these benchmarks, LaSR substantially outperforms a variety of state-of-the-art SR approaches based on deep learning and evolutionary algorithms. Moreover, we show that LASR can be used to discover a new and powerful scaling law for LLMs.

Generative Models · Diffusion models

Quentin Leboutet, Nina Wiedemann, zhipeng cai, Michael Paulitsch, Kai Yuan

Providing functionality through articulation and interaction with objects is a key objective in 3D generation. We introduce MIDGArD (Modular Interpretable Diffusion over Graphs for Articulated Designs), a novel diffusion-based framework for articulated 3D asset generation. MIDGArD improves over foundational work in the field by enhancing quality, consistency, and controllability in the generation process. This is achieved through MIDGArD's modular approach that separates the problem into two primary components: structure generation and shape generation. The structure generation module of MIDGArD aims at producing coherent articulation features from noisy or incomplete inputs. It acts on the object's structural and kinematic attributes, represented as features of a graph that are being progressively denoised to issue coherent and interpretable articulation solutions. This denoised graph then serves as an advanced conditioning mechanism for the shape generation module, a 3D generative model that populates each link of the articulated structure with consistent 3D meshes. Experiments show the superiority of MIDGArD on the quality, consistency, and interpretability of the generated assets. Importantly, the generated models are fully simulatable, i.e., can be seamlessly integrated into standard physics engines such as MuJoCo, broadening MIDGArD's applicability to fields such as digital content creation, meta realities, and robotics.

Physical Models

Sebastian Zeng, Florian Graf, Martin Uray, Stefan Huber, Roland Kwitt

We consider the problem of learning the dynamics in the topology of time-evolving point clouds, the prevalent spatiotemporal model for systems exhibiting collective behavior, such as swarms of insects and birds or particles in physics. In such systems, patterns emerge from (local) interactions among self-propelled entities. While several well-understood governing equations for motion and interaction exist, they are notoriously difficult to fit to data, as most prior work requires knowledge about individual motion trajectories, i.e., a requirement that is challenging to satisfy with an increasing number of entities. To evade such confounding factors, we investigate collective behavior from a _topological perspective_, but instead of summarizing entire observation sequences (as done previously), we propose learning a latent dynamical model from topological features _per time point_. The latter is then used to formulate a downstream regression task to predict the parametrization of some a priori specified governing equation. We implement this idea based on a latent ODE learned from vectorized (static) persistence diagrams and show that a combination of recent stability results for persistent homology justifies this modeling choice. Various (ablation) experiments not only demonstrate the relevance of each model component but provide compelling empirical evidence that our proposed model -- _Neural Persistence Dynamics_ -- substantially outperforms the state-of-the-art across a diverse set of parameter regression tasks.

Computer Vision · Video Generation

Antonio Montanaro, Luca Savant Aira, Emanuele Aiello, Diego Valsesia, Enrico Magli

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.

Deep Learning · Robustness

Zhi Cheng, Zhanhao Hu, Yuqiu Liu, Jianmin Li, Hang Su, Xiaolin Hu

Many studies have proposed attack methods to generate adversarial patterns for evading pedestrian detection, alarming the computer vision community about the need for more attention to the robustness of detectors. However, adversarial patterns optimized by these methods commonly have limited performance at medium to long distances in the physical world. To overcome this limitation, we identify two main challenges. First, in existing methods, there is commonly an appearance gap between simulated distant adversarial patterns and their physical world counterparts, leading to incorrect optimization. Second, there exists a conflict between adversarial losses at different distances, which causes difficulties in optimization. To overcome these challenges, we introduce a Full Distance Attack (FDA) method. Our physical world experiments demonstrate the effectiveness of our FDA patterns across various detection models like YOLOv5, Deformable-DETR, and Mask RCNN. Codes available at https://github.com/zhicheng2T0/Full-Distance-Attack.git

Generative Models

Nikita Kornilov, Petr Mokrov, Alexander Gasnikov, Aleksandr Korotin

Over the several recent years, there has been a boom in development of Flow Matching (FM) methods for generative modeling. One intriguing property pursued by the community is the ability to learn flows with straight trajectories which realize the Optimal Transport (OT) displacements. Straightness is crucial for the fast integration (inference) of the learned flow's paths. Unfortunately, most existing flow straightening methods are based on non-trivial iterative FM procedures which accumulate the error during training or exploit heuristics based on minibatch OT. To address these issues, we develop and theoretically justify the novel Optimal Flow Matching approach which allows recovering the straight OT displacement for the quadratic transport in just one FM step. The main idea of our approach is the employment of vector field for FM which are parameterized by convex functions. The code of our OFM implementation and the conducted experiments is available at https://github.com/Jhomanik/Optimal-Flow-Matching

Computer Vision

Meng Wei, Qianyi Wu, Jianmin Zheng, Hamid Rezatofighi, Jianfei Cai

Rendering and reconstruction are long-standing topics in computer vision and graphics. Achieving both high rendering quality and accurate geometry is a challenge. Recent advancements in 3D Gaussian Splatting (3DGS) have enabled high-fidelity novel view synthesis at real-time speeds. However, the noisy and discrete nature of 3D Gaussian primitives hinders accurate surface estimation. Previous attempts to regularize 3D Gaussian normals often degrade rendering quality due to the fundamental disconnect between normal vectors and the rendering pipeline in 3DGS-based methods. Therefore, we introduce Normal-GS, a novel approach that integrates normal vectors into the 3DGS rendering pipeline. The core idea is to model the interaction between normals and incident lighting using the physically-based rendering equation. Our approach re-parameterizes surface colors as the product of normals and a designed Integrated Directional Illumination Vector (IDIV). To optimize memory usage and simplify optimization, we employ an anchor-based 3DGS to implicitly encode locally-shared IDIVs. Additionally, Normal-GS leverages optimized normals and Integrated Directional Encoding (IDE) to accurately model specular effects, enhancing both rendering quality and surface normal precision. Extensive experiments demonstrate that Normal-GS achieves near state-of-the-art visual quality while obtaining accurate surface normals and preserving real-time rendering performance.

Physical Models · Climate

Niloufar Zakariaei, Siddharth Rout, Eldad Haber, Moshe Eliasof

Many problems in physical sciences are characterized by the prediction of space-time sequences. Such problems range from weather prediction to the analysis of disease propagation and video prediction. Modern techniques for the solution of these problems typically combine Convolution Neural Networks (CNN) architecture with a time prediction mechanism. However, oftentimes, such approaches underperform in the long-range propagation of information and lack explainability. In this work, we introduce a physically inspired architecture for the solution of such problems. Namely, we propose to augment CNNs with advection by designing a novel semi-Lagrangian push operator. We show that the proposed operator allows for the non-local transformation of information compared with standard convolutional kernels. We then complement it with Reaction and Diffusion neural components to form a network that mimics the Reaction-Advection-Diffusion equation, in high dimensions. We demonstrate the effectiveness of our network on a number of spatio-temporal datasets that show their merit. Our code is available at https://github.com/Siddharth-Rout/deepADRnet.

Physical Models · Physics

Zijie Huang, Wanjia Zhao, Jingdong Gao, Ziniu Hu, Xiao Luo, Yadi Cao, Yuanzhou Chen, Yizhou Sun, Wei Wang

Learning complex physical dynamics purely from data is challenging due to the intrinsic properties of systems to be satisfied. Incorporating physics-informed priors, such as in Hamiltonian Neural Networks (HNNs), achieves high-precision modeling for energy-conservative systems. However, real-world systems often deviate from strict energy conservation and follow different physical priors. To address this, we present a framework that achieves high-precision modeling for a wide range of dynamical systems from the numerical aspect, by enforcing Time-Reversal Symmetry (TRS) via a novel regularization term. It helps preserve energies for conservative systems while serving as a strong inductive bias for non-conservative, reversible systems. While TRS is a domain-specific physical prior, we present the first theoretical proof that TRS loss can universally improve modeling accuracy by minimizing higher-order Taylor terms in ODE integration, which is numerically beneficial to various systems regardless of their properties, even for irreversible systems. By integrating the TRS loss within neural ordinary differential equation models, the proposed model TREAT demonstrates superior performance on diverse physical systems. It achieves a significant 11.5% MSE improvement in a challenging chaotic triple-pendulum scenario, underscoring TREAT’s broad applicability and effectiveness.

Physical Models · Physics

Jan van Delden, Julius Schultz, Christopher Blech, Sabine Langer, Timo Lüddecke

In mechanical structures like airplanes, cars and houses, noise is generated and transmitted through vibrations. To take measures to reduce this noise, vibrations need to be simulated with expensive numerical computations. Deep learning surrogate models present a promising alternative to classical numerical simulations as they can be evaluated magnitudes faster, while trading-off accuracy. To quantify such trade-offs systematically and foster the development of methods, we present a benchmark on the task of predicting the vibration of harmonically excited plates. The benchmark features a total of 12,000 plate geometries with varying forms of beadings, material, boundary conditions, load position and sizes with associated numerical solutions. To address the benchmark task, we propose a new network architecture, named \modelname, which predicts vibration patterns of plate geometries given a specific excitation frequency. Applying principles from operator learning and implicit models for shape encoding, our approach effectively addresses the prediction of highly variable frequency response functions occurring in dynamic systems. To quantify the prediction quality, we introduce a set of evaluation metrics and evaluate the method on our vibrating-plates benchmark. Our method outperforms DeepONets, Fourier Neural Operators and more traditional neural network architectures and can be used for design optimization.Code, dataset and visualizations: https://github.com/ecker-lab/Learning_Vibrating_Plates

Deep Learning · Attention Mechanisms

Yue Yu, Ning Liu, Fei Lu, Tian Gao, Siavash Jafarzadeh, Stewart A Silling

Despite recent popularity of attention-based neural architectures in core AI fields like natural language processing (NLP) and computer vision (CV), their potential in modeling complex physical systems remains under-explored. Learning problems in physical systems are often characterized as discovering operators that map between function spaces based on a few instances of function pairs. This task frequently presents a severely ill-posed PDE inverse problem. In this work, we propose a novel neural operator architecture based on the attention mechanism, which we coin Nonlocal Attention Operator (NAO), and explore its capability towards developing a foundation physical model. In particular, we show that the attention mechanism is equivalent to a double integral operator that enables nonlocal interactions among spatial tokens, with a data-dependent kernel characterizing the inverse mapping from data to the hidden parameter field of the underlying operator. As such, the attention mechanism extracts global prior information from training data generated by multiple systems, and suggests the exploratory space in the form of a nonlinear kernel map. Consequently, NAO can address ill-posedness and rank deficiency in inverse PDE problems by encoding regularization and achieving generalizability. Lastly, we empirically demonstrate the advantages of NAO over baseline neural models in terms of the generalizability to unseen data resolutions and system states. Our work not only suggests a novel neural operator architecture for learning an interpretable foundation model of physical systems, but also offers a new perspective towards understanding the attention mechanism.

Computer Vision · Video Generation

Sunjae Yoon, Gwanhyeong Koo, Younghwan Lee, Chang Yoo

Human image animation aims to generate a human motion video from the inputs of a reference human image and a target motion video. Current diffusion-based image animation systems exhibit high precision in transferring human identity into targeted motion, yet they still exhibit irregular quality in their outputs. Their optimal precision is achieved only when the physical compositions (i.e., scale and rotation) of the human shapes in the reference image and target pose frame are aligned. In the absence of such alignment, there is a noticeable decline in fidelity and consistency. Especially, in real-world environments, this compositional misalignment commonly occurs, posing significant challenges to the practical usage of current systems. To this end, we propose Test-time Procrustes Calibration (TPC), which enhances the robustness of diffusion-based image animation systems by maintaining optimal performance even when faced with compositional misalignment, effectively addressing real-world scenarios. The TPC provides a calibrated reference image for the diffusion model, enhancing its capability to understand the correspondence between human shapes in the reference and target images. Our method is simple and can be applied to any diffusion-based image animation system in a model-agnostic manner, improving the effectiveness at test time without additional training.

Applications

Jin Woo Lee, Jaehyun Park, Min Jun Choi, Kyogu Lee

While significant advancements have been made in music generation and differentiable sound synthesis within machine learning and computer audition, the simulation of instrument vibration guided by physical laws has been underexplored. To address this gap, we introduce a novel model for simulating the spatio-temporal motion of nonlinear strings, integrating modal synthesis and spectral modeling within a neural network framework. Our model leverages mechanical properties and fundamental frequencies as inputs, outputting string states across time and space that solve the partial differential equation characterizing the nonlinear string. Empirical evaluations demonstrate that the proposed architecture achieves superior accuracy in string motion simulation compared to existing baseline architectures. The code and demo are available online.

Physical Models

Michael McCabe, Bruno Régaldo-Saint Blancard, Liam Parker, Ruben Ohana, Miles Cranmer, Alberto Bietti, Michael Eickenberg, Siavash Golkar, Geraud Krawezik, Francois Lanusse 等

We introduce multiple physics pretraining (MPP), an autoregressive task-agnostic pretraining approach for physical surrogate modeling of spatiotemporal systems with transformers. In MPP, rather than training one model on a specific physical system, we train a backbone model to predict the dynamics of multiple heterogeneous physical systems simultaneously in order to learn features that are broadly useful across systems and facilitate transfer. In order to learn effectively in this setting, we introduce a shared embedding and normalization strategy that projects the fields of multiple systems into a shared embedding space. We validate the efficacy of our approach on both pretraining and downstream tasks over a broad fluid mechanics-oriented benchmark. We show that a single MPP-pretrained transformer is able to match or outperform task-specific baselines on all pretraining sub-tasks without the need for finetuning. For downstream tasks, we demonstrate that finetuning MPP-trained models results in more accurate predictions across multiple time-steps on systems with previously unseen physical components or higher dimensional systems compared to training from scratch or finetuning pretrained video foundation models. We open-source our code and model weights trained at multiple scales for reproducibility.

Computational Biology

Jiakai Zhang, Qihe Chen, Yan Zeng, Wenyuan Gao, Xuming He, Zhijie Liu, Jingyi Yu

In the past decade, deep conditional generative models have revolutionized the generation of realistic images, extending their application from entertainment to scientific domains. Single-particle cryo-electron microscopy (cryo-EM) is crucial in resolving near-atomic resolution 3D structures of proteins, such as the SARS-COV-2 spike protein. To achieve high-resolution reconstruction, a comprehensive data processing pipeline has been adopted. However, its performance is still limited as it lacks high-quality annotated datasets for training. To address this, we introduce physics-informed generative cryo-electron microscopy (CryoGEM), which for the first time integrates physics-based cryo-EM simulation with a generative unpaired noise translation to generate physically correct synthetic cryo-EM datasets with realistic noises. Initially, CryoGEM simulates the cryo-EM imaging process based on a virtual specimen. To generate realistic noises, we leverage an unpaired noise translation via contrastive learning with a novel mask-guided sampling scheme. Extensive experiments show that CryoGEM is capable of generating authentic cryo-EM images. The generated dataset can be used as training data for particle picking and pose estimation models, eventually improving the reconstruction resolution.

Datasets and Benchmarks

Yury Kuratov, Aydar Bulatov, Petr Anokhin, Ivan Rodkin, Dmitry Sorokin, Artyom Sorokin, Mikhail Burtsev

In recent years, the input context sizes of large language models (LLMs) have increased dramatically. However, existing evaluation methods have not kept pace, failing to comprehensively assess the efficiency of models in handling long contexts. To bridge this gap, we introduce the BABILong benchmark, designed to test language models' ability to reason across facts distributed in extremely long documents. BABILong includes a diverse set of 20 reasoning tasks, including fact chaining, simple induction, deduction, counting, and handling lists/sets. These tasks are challenging on their own, and even more demanding when the required facts are scattered across long natural text. Our evaluations show that popular LLMs effectively utilize only 10-20% of the context and their performance declines sharply with increased reasoning complexity. Among alternatives to in-context reasoning, Retrieval-Augmented Generation methods achieve a modest 60% accuracy on single-fact question answering, independent of context length. Among context extension methods, the highest performance is demonstrated by recurrent memory transformers after fine-tuning, enabling the processing of lengths up to 50 million tokens. The BABILong benchmark is extendable to any length to support the evaluation of new upcoming models with increased capabilities, and we provide splits up to 10 million token lengths.

Datasets and Benchmarks

Mehran Kazemi, Nishanth Dikkala, Ankit Anand, Petar Devic, Ishita Dasgupta, Fangyu Liu, Bahare Fatemi, Pranjal Awasthi, Sreenivas Gollapudi, Dee Guo 等

With the continuous advancement of large language models (LLMs), it is essential to create new benchmarks to evaluate their expanding capabilities and identify areas for improvement. This work focuses on multi-image reasoning, an emerging capability in state-of-the-art LLMs. We introduce ReMI, a dataset designed to assess LLMs' ability to reason with multiple images. This dataset encompasses a diverse range of tasks, spanning various reasoning domains such as math, physics, logic, code, table/chart understanding, and spatial and temporal reasoning. It also covers a broad spectrum of characteristics found in multi-image reasoning scenarios. We have benchmarked several cutting-edge LLMs using ReMI and found a substantial gap between their performance and human-level proficiency. This highlights the challenges in multi-image reasoning and the need for further research. Our analysis also reveals the strengths and weaknesses of different models, shedding light on the types of reasoning that are currently attainable and areas where future models require improvement. We anticipate that ReMI will be a valuable resource for developing and evaluating more sophisticated LLMs capable of handling real-world multi-image understanding tasks.

Applications

Kuzma Khrabrov, Anton Ber, Artem Tsypin, Konstantin Ushenin, Egor Rumiantsev, Alexander Telepov, Dmitry Protasov, Ilya Shenbin, Anton Alekseev, Mikhail Shirokikh 等

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applications.Neural network potentials (NNPs) are a promising alternative to quantum chemistry methods, but they require large and diverse datasets for training.This work presents a new dataset and benchmark called $\nabla^2$DFT that is based on the nablaDFT.It contains twice as much molecular structures, three times more conformations, new data types and tasks, and state-of-the-art models.The dataset includes energies, forces, 17 molecular properties, Hamiltonian and overlap matrices, and a wavefunction object.All calculations were performed at the DFT level ($\omega$B97X-D/def2-SVP) for each conformation. Moreover, $\nabla^2$DFT is the first dataset that contains relaxation trajectories for a substantial number of drug-like molecules. We also introduce a novel benchmark for evaluating NNPs in molecular property prediction, Hamiltonian prediction, and conformational optimization tasks. Finally, we propose an extendable framework for training NNPs and implement 10 models within it.

Generative Models · Reasoning

Yizhang Zhu, Shiyin Du, Boyan Li, Yuyu Luo, Nan Tang

Large Language Models (LLMs) have demonstrated impressive capabilities across a range of scientific tasks including mathematics, physics, and chemistry. Despite their successes, the effectiveness of LLMs in handling complex statistical tasks remains systematically under-explored. To bridge this gap, we introduce StatQA, a new benchmark designed for statistical analysis tasks. StatQA comprises 11,623 examples tailored to evaluate LLMs' proficiency in specialized statistical tasks and their applicability assessment capabilities, particularly for hypothesis testing methods. We systematically experiment with representative LLMs using various prompting strategies and show that even state-of-the-art models such as GPT-4o achieve a best performance of only 64.83%, indicating significant room for improvement. Notably, while open-source LLMs (e.g. LLaMA-3) show limited capability, those fine-tuned ones exhibit marked improvements, outperforming all in-context learning-based methods (e.g. GPT-4o). Moreover, our comparative human experiments highlight a striking contrast in error types between LLMs and humans: LLMs primarily make applicability errors, whereas humans mostly make statistical task confusion errors. This divergence highlights distinct areas of proficiency and deficiency, suggesting that combining LLM and human expertise could lead to complementary strengths, inviting further investigation into their collaborative potential. Our source code and data are available at https://statqa.github.io/.