论文检索

Deep Learning · Generative Models and Autoencoders

Xiangming Zhu, Huayu Deng, Haochen Yuan, Yunbo Wang, Xiaokang Yang

We introduce latent intuitive physics, a transfer learning framework for physics simulation that can infer hidden properties of fluids from a single 3D video and simulate the observed fluid in novel scenes. Our key insight is to use latent features drawn from a learnable prior distribution conditioned on the underlying particle states to capture the invisible and complex physical properties. To achieve this, we train a parametrized prior learner given visual observations to approximate the visual posterior of inverse graphics, and both the particle states and the visual posterior are obtained from a learned neural renderer. The converged prior learner is embedded in our probabilistic physics engine, allowing us to perform novel simulations on unseen geometries, boundaries, and dynamics without knowledge of the true physical parameters. We validate our model in three ways: (i) novel scene simulation with the learned visual-world physics, (ii) future prediction of the observed fluid dynamics, and (iii) supervised particle simulation. Our model demonstrates strong performance in all three tasks.

Deep Learning · Generative Models and Autoencoders

Haoyu Lu, Guoxing Yang, Nanyi Fei, Yuqi Huo, Zhiwu Lu, Ping Luo, Mingyu Ding

This work introduces Video Diffusion Transformer (VDT), which pioneers the use of transformers in diffusion-based video generation.It features transformer blocks with modularized temporal and spatial attention modules to leverage the rich spatial-temporal representation inherited in transformers. Additionally, we propose a unified spatial-temporal mask modeling mechanism, seamlessly integrated with the model, to cater to diverse video generation scenarios.VDT offers several appealing benefits. (1) It excels at capturing temporal dependencies to produce temporally consistent video frames and even simulate the physics and dynamics of 3D objects over time. (2) It facilitates flexible conditioning information, e.g., simple concatenation in the token space, effectively unifying different token lengths and modalities. (3) Pairing with our proposed spatial-temporal mask modeling mechanism, it becomes a general-purpose video diffuser for harnessing a range of tasks, including unconditional generation, video prediction, interpolation, animation, and completion, etc. Extensive experiments on these tasks spanning various scenarios, including autonomous driving, natural weather, human action, and physics-based simulation, demonstrate the effectiveness of VDT. Moreover, we provide a comprehensive study on the capabilities of VDT in capturing accurate temporal dependencies, handling conditioning information, and the spatial-temporal mask modeling mechanism. Additionally, we present comprehensive studies on how VDT handles conditioning information with the mask modeling mechanism, which we believe will benefit future research and advance the field. Codes and models are available at the https://VDT-2023.github.io.

Reinforcement Learning · Multi-agent

Kai Cui, Sascha Hauck, Christian Fabian, Heinz Koeppl

Recent reinforcement learning (RL) methods have achieved success in various domains. However, multi-agent RL (MARL) remains a challenge in terms of decentralization, partial observability and scalability to many agents. Meanwhile, collective behavior requires resolution of the aforementioned challenges, and remains of importance to many state-of-the-art applications such as active matter physics, self-organizing systems, opinion dynamics, and biological or robotic swarms. Here, MARL via mean field control (MFC) offers a potential solution to scalability, but fails to consider decentralized and partially observable systems. In this paper, we enable decentralized behavior of agents under partial information by proposing novel models for decentralized partially observable MFC (Dec-POMFC), a broad class of problems with permutation-invariant agents allowing for reduction to tractable single-agent Markov decision processes (MDP) with single-agent RL solution. We provide rigorous theoretical results, including a dynamic programming principle, together with optimality guarantees for Dec-POMFC solutions applied to finite swarms of interest. Algorithmically, we propose Dec-POMFC-based policy gradient methods for MARL via centralized training and decentralized execution, together with policy gradient approximation guarantees. In addition, we improve upon state-of-the-art histogram-based MFC by kernel methods, which is of separate interest also for fully observable MFC. We evaluate numerically on representative collective behavior tasks such as adapted Kuramoto and Vicsek swarming models, being on par with state-of-the-art MARL. Overall, our framework takes a step towards RL-based engineering of artificial collective behavior via MFC.

Applications · Robotics

Yanwei Wang, Johnson (Tsun-Hsuan) Wang, Jiayuan Mao, Michael Hagenow, Julie Shah

Grounding the common-sense reasoning of Large Language Models in physical domains remains a pivotal yet unsolved problem for embodied AI. Whereas prior works have focused on leveraging LLMs directly for planning in symbolic spaces, this work uses LLMs to guide the search of task structures and constraints implicit in multi-step demonstrations. Specifically, we borrow from manipulation planning literature the concept of mode families, which group robot configurations by specific motion constraints, to serve as an abstraction layer between the high-level language representations of an LLM and the low-level physical trajectories of a robot. By replaying a few human demonstrations with synthetic perturbations, we generate coverage over the demonstrations' state space with additional successful executions as well as counterfactuals that fail the task. Our explanation-based learning framework trains an end-to-end differentiable neural network to predict successful trajectories from failures and as a by-product learns classifiers that ground low-level states and images in mode families without dense labeling. The learned grounding classifiers can further be used to translate language plans into reactive policies in the physical domain in an interpretable manner. We show our approach improves the interpretability and reactivity of imitation learning through 2D navigation and simulated and real robot manipulation tasks. Website: https://yanweiw.github.io/glide/

Applications · Physics

Haixin Wang, Jiaxin Li, Anubhav Dwivedi, Kentaro Hara, Tailin Wu

Elliptic partial differential equations (PDEs) are a major class of time-independent PDEs that play a key role in many scientific and engineering domains such as fluid dynamics, plasma physics, and solid mechanics. Recently, neural operators have emerged as a promising technique to solve elliptic PDEs more efficiently by directly mapping the input to solutions. However, existing networks typically neglect complex geometries and inhomogeneous boundary values present in the real world. Here we introduce Boundary-Embedded Neural Operators (BENO), a novel neural operator architecture that embeds the complex geometries and inhomogeneous boundary values into the solving of elliptic PDEs. Inspired by classical Green's function, BENO consists of two Graph Neural Networks (GNNs) for interior source term and boundary values, respectively. Furthermore, a Transformer encoder maps the global boundary geometry into a latent vector which influences each message passing layer of the GNNs. We test our model and strong baselines extensively in elliptic PDEs with complex boundary conditions. We show that all existing baseline methods fail to learn the solution operator. In contrast, our model, endowed with boundary-embedded architecture, outperforms state-of-the-art neural operators and strong baselines by an average of 60.96%.

Social Aspects · Everything Else

Ahmad Faiz, Sotaro Kaneda, Ruhan Wang, Rita Osi, Prateek Sharma, Fan Chen, Lei Jiang

The carbon footprint associated with large language models (LLMs) is a significant concern, encompassing emissions from their training, inference, experimentation, and storage processes, including operational and embodied carbon emissions. An essential aspect is accurately estimating the carbon impact of emerging LLMs even before their training, which heavily relies on GPU usage. Existing studies have reported the carbon footprint of LLM training, but only one tool, mlco2, can predict the carbon footprint of new neural networks prior to physical training. However, mlco2 has several serious limitations. It cannot extend its estimation to dense or mixture-of-experts (MoE) LLMs, disregards critical architectural parameters, focuses solely on GPUs, and cannot model embodied carbon footprints. Addressing these gaps, we introduce \textit{\carb}, an end-to-end carbon footprint projection model designed for both dense and MoE LLMs. Compared to mlco2, \carb~significantly enhances the accuracy of carbon footprint estimations for various LLMs. The source code is released at \url{https://github.com/SotaroKaneda/MLCarbon}.

Probabilistic Methods · Monte Carlo and Sampling Methods

Jorge Fernandez-de-Cossio-Diaz, Clément Roussel, Simona Cocco, Remi Monasson

Sampling complex distributions is an important but difficult objective in various fields, including physics, chemistry, and statistics. An improvement of standard Monte Carlo (MC) methods, intensively used in particular in the context of disordered systems, is Parallel Tempering, also called replica exchange MC, in which a sequence of MC Markov chains at decreasing temperatures are run in parallel and can swap their configurations. In this work we apply the ideas of parallel tempering in the context of restricted Boltzmann machines (RBM), a paradigm of unsupervised architectures, capable to learn complex, multimodal distributions. Inspired by Deep Tempering, an approach introduced for deep belief networks, we show how to learn on top of the first RBM a stack of nested RBMs, using the representations of a RBM as ’data’ for the next one along the stack. In our Stacked Tempering approach the hidden configurations of a machine can be exchanged with the visible configurations of the next one in the stack. Replica exchanges between the different RBMs is facilitated by the increasingly clustered representations learnt by deeper RBMs, allowing for fast transitions between the different modes of the data distribution. Analytical calculations of mixing times in a simplified theoretical setting shed light on why Stacked Tempering works, and how hyperparameters, such as the aspect ratios of the RBMs and weight regularization should be chosen. We illustrate the efficiency of the Stacked Tempering method with respect to standard and replica exchange MC on several datasets: MNIST, in-silico Lattice Proteins, and the 2D-Ising model.

Ahmed Abdulaal, Adamos Hadjivasiliou, Nina Montaña-Brown, Tiantian He, Ayodeji Ijishakin, Ivana Drobnjak, Daniel Castro, Daniel Alexander

Scientific discovery hinges on the effective integration of metadata, which refers to a set of 'cognitive' operations such as determining what information is relevant for inquiry, and data, which encompasses physical operations such as observation and experimentation. This paper introduces the Causal Modelling Agent (CMA), a novel framework that synergizes the metadata-based reasoning capabilities of Large Language Models (LLMs) with the data-driven modelling of Deep Structural Causal Models (DSCMs) for the task of causal discovery. We evaluate the CMA's performance on a number of benchmarks, as well as on the real-world task of modelling the clinical and radiological phenotype of Alzheimer's Disease (AD). Our experimental results indicate that the CMA can outperform previous data-driven or metadata-driven approaches to causal discovery. In our real-world application, we use the CMA to derive new insights into the causal relationships among biomarkers of AD.

Applications · Physics

Yehui Tang, Hao Xiong, Nianzu Yang, Tailong Xiao, Junchi Yan

Estimating the properties of quantum systems such as quantum phase has been critical in addressing the essential quantum many-body problems in physics and chemistry. Deep learning models have been recently introduced to property estimation, surpassing conventional statistical approaches. However, these methods are tailored to the specific task and quantum data at hand. It remains an open and attractive question for devising a more universal task-agnostic pretraining model for quantum property estimation. In this paper, we propose LLM4QPE, a large language model style quantum task-agnostic pretraining and finetuning paradigm that 1) performs unsupervised pretraining on diverse quantum systems with different physical conditions; 2) uses the pretrained model for supervised finetuning and delivers high performance with limited training data, on downstream tasks. It mitigates the cost for quantum data collection and speeds up convergence. Extensive experiments show the promising efficacy of LLM4QPE in various tasks including classifying quantum phases of matter on Rydberg atom model and predicting two-body correlation function on anisotropic Heisenberg model.

Applications · Computer Vision

Ruoyu Wang, Yongqi Yang, Zhihao Qian, Ye Zhu, Yu Wu

Originating from the diffusion phenomenon in physics that describes particle movement, the diffusion generative models inherit the characteristics of stochastic random walk in the data space along the denoising trajectory. However, the intrinsic mutual interference among image regions contradicts the need for practical downstream application scenarios where the preservation of low-level pixel information from given conditioning is desired (e.g., customization tasks like personalized generation and inpainting based on a user-provided single image). In this work, we investigate the diffusion (physics) in diffusion (machine learning) properties and propose our Cyclic One-Way Diffusion (COW) method to control the direction of diffusion phenomenon given a pre-trained frozen diffusion model for versatile customization application scenarios, where the low-level pixel information from the conditioning needs to be preserved. Notably, unlike most current methods that incorporate additional conditions by fine-tuning the base text-to-image diffusion model or learning auxiliary networks, our method provides a novel perspective to understand the task needs and is applicable to a wider range of customization scenarios in a learning-free manner. Extensive experiment results show that our proposed COW can achieve more flexible customization based on strict visual conditions in different application settings. Project page: https://wangruoyu02.github.io/cow.github.io/.

Applications · Neuroscience, Cognitive Science

Chengrui Li, Soon Ho Kim, Chris Rodgers, Hannah Choi, Anqi Wu

Exposing meaningful and interpretable neural interactions is critical to understanding neural circuits. Inferred neural interactions from neural signals primarily reflect functional connectivity. In a long experiment, subject animals may experience different stages defined by the experiment, stimuli, or behavioral states, and hence functional connectivity can change over time. To model dynamically changing functional connectivity, prior work employs state-switching generalized linear models with hidden Markov models (i.e., HMM-GLMs). However, we argue they lack biological plausibility, as functional connectivities are shaped and confined by the underlying anatomical connectome. Here, we propose two novel prior-informed state-switching GLMs, called Gaussian HMM-GLM (Gaussian prior) and one-hot HMM-GLM (Gumbel-Softmax one-hot prior). We show that the learned prior should capture the state-invariant interaction, shedding light on the underlying anatomical connectome and revealing more likely physical neuron interactions. The state-dependent interaction modeled by each GLM offers traceability to capture functional variations across multiple brain states. Our methods effectively recover true interaction structures in simulated data, achieve the highest predictive likelihood, and enhance the interpretability of interaction patterns and hidden states when applied to real neural data. The code is available at \url{https://github.com/JerrySoybean/onehot-hmmglm}.

Applications · Physics

Peiyan Hu, Yue Wang, Zhi-Ming Ma

Recently, neural networks have been extensively employed to solve partial differential equations (PDEs) in physical system modeling. While major studies focus on learning system evolution on predefined static mesh discretizations, some methods utilize reinforcement learning or supervised learning techniques to create adaptive and dynamic meshes, due to the dynamic nature of these systems. However, these approaches face two primary challenges: (1) the need for expensive optimal mesh data, and (2) the change of the solution space's degree of freedom and topology during mesh refinement. To address these challenges, this paper proposes a neural PDE solver with a neural mesh adapter. To begin with, we introduce a novel data-free neural mesh adaptor, called Data-free Mesh Mover (DMM), with two main innovations. Firstly, it is an operator that maps the solution to adaptive meshes and is trained using the Monge-Ampère equation without optimal mesh data. Secondly, it dynamically changes the mesh by moving existing nodes rather than adding or deleting nodes and edges. Theoretical analysis shows that meshes generated by DMM have the lowest interpolation error bound. Based on DMM, to efficiently and accurately model dynamic systems, we develop a moving mesh based neural PDE solver (MM-PDE) that embeds the moving mesh with a two-branch architecture and a learnable interpolation framework to preserve information within the data. Empirical experiments demonstrate that our method generates suitable meshes and considerably enhances accuracy when modeling widely considered PDE systems. The code can be found at: https://github.com/Peiyannn/MM-PDE.git.

Moyang Li, Peng Wang, Lingzhe Zhao, Bangyan Liao, Peidong Liu

Neural Radiance Fields (NeRF) has received much attention recently due to its impressive capability to represent 3D scene and synthesize novel view images. Existing works usually assume that the input images are captured by a global shutter camera. Thus, rolling shutter (RS) images cannot be trivially applied to an off-the-shelf NeRF algorithm for novel view synthesis. Rolling shutter effect would also affect the accuracy of the camera pose estimation (e.g. via COLMAP), which further prevents the success of NeRF algorithm with RS images.In this paper, we propose Unrolling Shutter Bundle Adjusted Neural Radiance Fields (USB-NeRF). USB-NeRF is able to correct rolling shutter distortions and recover accurate camera motion trajectory simultaneously under the framework of NeRF, by modeling the physical image formation process of a RS camera.Experimental results demonstrate that USB-NeRF achieves better performance compared to prior works, in terms of RS effect removal, novel view image synthesis as well as camera motion estimation. Furthermore, our algorithm can also be used to recover high-fidelity high frame-rate global shutter video from a sequence of RS images.

Applications · Physics

Han Zhang, Xiaofan Gui, Shun Zheng, Ziheng Lu, Yuqi Li, Jiang Bian

Battery degradation remains a pivotal concern in the energy storage domain, with machine learning emerging as a potent tool to drive forward insights and solutions. However, this intersection of electrochemical science and machine learning poses complex challenges. Machine learning experts often grapple with the intricacies of battery science, while battery researchers face hurdles in adapting intricate models tailored to specific datasets. Beyond this, a cohesive standard for battery degradation modeling, inclusive of data formats and evaluative benchmarks, is conspicuously absent. Recognizing these impediments, we present BatteryML—a one-step, all-encompass, and open-source platform designed to unify data preprocessing, feature extraction, and the implementation of both traditional and state-of-the-art models. This streamlined approach promises to enhance the practicality and efficiency of research applications. BatteryML seeks to fill this void, fostering an environment where experts from diverse specializations can collaboratively contribute, thus elevating the collective understanding and advancement of battery research.

Marius Memmel, Andrew Wagenmaker, Chuning Zhu, Dieter Fox, Abhishek Gupta

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.

Applications · Computer Vision

Zeqi Xiao, Tai Wang, Jingbo Wang, Jinkun Cao, Wenwei Zhang, Bo DAI, Dahua Lin, Jiangmiao Pang

Human-Scene Interaction (HSI) is a vital component of fields like embodied AI and virtual reality. Despite advancements in motion quality and physical plausibility, two pivotal factors, versatile interaction control and the development of a user-friendly interface, require further exploration before the practical application of HSI. This paper presents a unified HSI framework, UniHSI, which supports unified control of diverse interactions through language commands. The framework defines interaction as ``Chain of Contacts (CoC)", representing steps involving human joint-object part pairs. This concept is inspired by the strong correlation between interaction types and corresponding contact regions. Based on the definition, UniHSI constitutes a Large Language Model (LLM) Planner to translate language prompts into task plans in the form of CoC, and a Unified Controller that turns CoC into uniform task execution. To facilitate training and evaluation, we collect a new dataset named ScenePlan that encompasses thousands of task plans generated by LLMs based on diverse scenarios. Comprehensive experiments demonstrate the effectiveness of our framework in versatile task execution and generalizability to real scanned scenes.

Applications · Physics

Matthieu Blanke, marc lelarge

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. We introduce CAMEL, a new meta-learning architecture capable of learning efficiently from multiple environments, with an affine structure with respect to the learning task. We prove that CAMEL 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 parameter identification and to adaptive control and system identification.

Shikai Fang, Madison Cooley, Da Long, Shibo Li, Mike Kirby, Shandian Zhe

Machine learning based solvers have garnered much attention in physical simulation and scientific computing, with a prominent example, physics-informed neural networks (PINNs). However, PINNs often struggle to solve high-frequency and multi-scale PDEs, which can be due to spectral bias during neural network training. To address this problem, we resort to the Gaussian process (GP) framework. To flexibly capture the dominant frequencies, we model the power spectrum of the PDE solution with a student $t$ mixture or Gaussian mixture. We apply the inverse Fourier transform to obtain the covariance function (by Wiener-Khinchin theorem). The covariance derived from the Gaussian mixture spectrum corresponds to the known spectral mixture kernel. Next, we estimate the mixture weights in the log domain, which we show is equivalent to placing a Jeffreys prior. It automatically induces sparsity, prunes excessive frequencies, and adjusts the remaining toward the ground truth. Third, to enable efficient and scalable computation on massive collocation points, which are critical to capture high frequencies, we place the collocation points on a grid, and multiply our covariance function at each input dimension. We use the GP conditional mean to predict the solution and its derivatives so as to fit the boundary condition and the equation itself. As a result, we can derive a Kronecker product structure in the covariance matrix. We use Kronecker product properties and multilinear algebra to promote computational efficiency and scalability, without low-rank approximations. We show the advantage of our method in systematic experiments. The code is released at {https://github.com/xuangu-fang/Gaussian-Process-Slover-for-High-Freq-PDE}.

Deep Learning · Sequential Models, Time series

Yong Liu, Tengge Hu, Haoran Zhang, Haixu Wu, Shiyu Wang, Lintao Ma, Mingsheng Long

The recent boom of linear forecasting models questions the ongoing passion for architectural modifications of Transformer-based forecasters. These forecasters leverage Transformers to model the global dependencies over temporal tokens of time series, with each token formed by multiple variates of the same timestamp. However, Transformers are challenged in forecasting series with larger lookback windows due to performance degradation and computation explosion. Besides, the embedding for each temporal token fuses multiple variates that represent potential delayed events and distinct physical measurements, which may fail in learning variate-centric representations and result in meaningless attention maps. In this work, we reflect on the competent duties of Transformer components and repurpose the Transformer architecture without any modification to the basic components. We propose iTransformer that simply applies the attention and feed-forward network on the inverted dimensions. Specifically, the time points of individual series are embedded into variate tokens which are utilized by the attention mechanism to capture multivariate correlations; meanwhile, the feed-forward network is applied for each variate token to learn nonlinear representations. The iTransformer model achieves state-of-the-art on challenging real-world datasets, which further empowers the Transformer family with promoted performance, generalization ability across different variates, and better utilization of arbitrary lookback windows, making it a nice alternative as the fundamental backbone of time series forecasting. Code is available at this repository: https://github.com/thuml/iTransformer.

Applications

Ivan Grega, Ilyes Batatia, Gábor Csányi, Sri Karlapati, Vikram Deshpande

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.