论文检索

Arda Uzunoğlu, Abdulfattah Safa, Gözde Gül Şahin

Recently, there has been growing interest within the community regarding whether large language models are capable of planning or executing plans. However, most prior studies use LLMs to generate high-level plans for simplified scenarios lacking linguistic complexity and domain diversity, limiting analysis of their planning abilities. These setups constrain evaluation methods (e.g., predefined action space), architectural choices (e.g., only generative models), and overlook the linguistic nuances essential for realistic analysis. To tackle this, we present PARADISE, an abductive reasoning task using Q&A format on practical procedural text sourced from wikiHow. It involves tip and warning inference tasks directly associated with goals, excluding intermediary steps, with the aim of testing the ability of the models to infer implicit knowledge of the plan solely from the given goal. Our experiments, utilizing fine-tuned language models and zero-shot prompting, reveal the effectiveness of task-specific small models over large language models in most scenarios. Despite advancements, all models fall short of human performance. Notably, our analysis uncovers intriguing insights, such as variations in model behavior with dropped keywords, struggles of BERT-family and GPT-4 with physical and abstract goals, and the proposed tasks offering valuable prior knowledge for other unseen procedural tasks. The PARADISE dataset and associated resources are publicly available for further research exploration with https://anonymous.4open.science/r/paradise-53BD/README.md.

Huatao Xu, Liying Han, Qirui Yang, Mo Li, Mani Srivastava

Recent developments in Large Language Models (LLMs) have demonstrated their remarkable capabilities across a range of tasks. Questions, however, persist about the nature of LLMs and their potential to integrate common-sense human knowledge when performing tasks involving information about the real physical world. This paper delves into these questions by exploring how LLMs can be extended to interact with and reason about the physical world through IoT sensors and actuators, a concept that we term “Penetrative AI”. The paper explores such an extension at two levels of LLMs’ ability to penetrate into the physical world via the processing of sensory signals. Our preliminary findings indicate that LLMs, with ChatGPT being the representative example in our exploration, have considerable and unique proficiency in employing the embedded world knowledge for interpreting IoT sensor data and reasoning over them about tasks in the physical realm. Not only this opens up new applications for LLMs beyond traditional text-based tasks, but also enables new ways of incorporating human knowledge in cyber-physical systems.

Philipp Wicke, Lennart Wachowiak

Despite the ubiquity of large language models (LLMs) in AI research, the question of embodiment in LLMs remains underexplored, distinguishing them from embodied systems in robotics where sensory perception directly informs physical action.Our investigation navigates the intriguing terrain of whether LLMs, despite their non-embodied nature, effectively capture implicit human intuitions about fundamental, spatial building blocks of language. We employ insights from spatial cognitive foundations developed through early sensorimotor experiences, guiding our exploration through the reproduction of three psycholinguistic experiments. Surprisingly, correlations between model outputs and human responses emerge, revealing adaptability without a tangible connection to embodied experiences. Notable distinctions include polarized language model responses and reduced correlations in vision language models. This research contributes to a nuanced understanding of the interplay between language, spatial experiences, and the computations made by large language models.Project Website: https://cisnlp.github.io/Spatial_Schemas/

Zhenwen Liang, Kehan Guo, Gang Liu, Taicheng Guo, Yujun Zhou, Tianyu Yang, Jiajun Jiao, Renjie Pi, Jipeng Zhang, Xiangliang Zhang

The paper introduces SceMQA, a novel benchmark for scientific multimodal question answering at the college entrance level. It addresses a critical educational phase often overlooked in existing benchmarks, spanning high school to pre-college levels. SceMQA focuses on core science subjects including Mathematics, Physics, Chemistry, and Biology. It features a blend of multiple-choice and free-response formats, ensuring a comprehensive evaluation of AI models’ abilities. Additionally, our benchmark provides specific knowledge points for each problem and detailed explanations for each answer. SceMQA also uniquely presents problems with identical contexts but varied questions to facilitate a more thorough and accurate assessment of reasoning capabilities. In the experiment, we evaluate both open-source and close-source state-of-the-art Multimodal Large Language Models (MLLMs), across various experimental settings. The results show that further research and development are needed in developing more capable MLLM, as highlighted by only 50% to 60% accuracy achieved by the strongest models.

Hainiu Xu, Runcong Zhao, Lixing Zhu, Jinhua Du, Yulan He

Neural Theory-of-Mind (N-ToM), machine’s ability to understand and keep track of the mental states of others, is pivotal in developing socially intelligent agents. However, prevalent N-ToM benchmarks have several shortcomings, including the presence of ambiguous and artificial narratives, absence of personality traits and preferences, a lack of questions addressing characters’ psychological mental states, and limited diversity in the questions posed. In response to these issues, we construct OpenToM, a new benchmark for assessing N-ToM with (1) longer and clearer narrative stories, (2) characters with explicit personality traits, (3) actions that are triggered by character intentions, and (4) questions designed to challenge LLMs’ capabilities of modeling characters’ mental states of both the physical and psychological world. Using OpenToM, we reveal that state-of-the-art LLMs thrive at modeling certain aspects of mental states in the physical world but fall short when tracking characters’ mental states in the psychological world.

Chaoqun He, Renjie Luo, Yuzhuo Bai, Shengding Hu, Zhen Thai, Junhao Shen, Jinyi Hu, Xu Han, Yujie Huang, Yuxiang Zhang 等

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

Bruce Lee, Jaehyuk Lim

We argue that language-only models don’t learn the physical manifestation of language. We present an empirical investigation of visual-auditory properties of language through a series of tasks, termed H-Test.These tasks highlight a fundamental gap between human linguistic understanding and the sensory-deprived linguistic understanding of LLMs. In support of our hypothesis, 1. deliberate reasoning (Chain-of-Thought), 2. few-shot examples, or 3. stronger LLM from the same model family (LLaMA 2 13B -> LLaMA 2 70B) has no significant effect on H-Test performance. We bring in the philosophical case of Mary, who learns about the world in a sensory-deprived environment as a useful conceptual framework to understand how language-only models learn about the world (Jackson, 1986). Our experiments show that some of the strongest proprietary LLMs stay near random chance baseline accuracy of 50%, highlighting the limitations of linguistic knowledge acquired in the absence of sensory experience. Our code and data are available at <github.com/brucewlee/h-test>.

Probabilistic Methods · Gaussian Processes

David Dalton, Dirk Husmeier, Hao Gao

Physics-informed machine learning (PIML) has established itself as a new scientific paradigm which enables the seamless integration of observational data with partial differential equation (PDE) based physics models. A powerful tool for the analysis, reduction and solution of PDEs is the Lie symmetry method. Nevertheless, only recently has the integration of such symmetries into PIML frameworks begun to be explored. The present work adds to this growing literature by introducing an approach for incorporating a Lie symmetry into a physics-informed Gaussian process (GP) model. The symmetry is introduced as a constraint on the GP; either in a soft manner via virtual observations of an induced PDE called the invariant surface condition, or explicitly through the design of the kernel. Experimental results demonstrate that the use of symmetry constraints improves the performance of the GP for both forward and inverse problems, and that our approach offers competitive performance with neural networks in the low-data environment.

Deep Learning · Large Language Models

Junhong Shen, Neil Tenenholtz, James Hall, David Alvarez-Melis, Nicolò Fusi

Large Language Models (LLMs) have demonstrated remarkable proficiency in understanding and generating natural language. However, their capabilities wane in highly specialized domains underrepresented in the pretraining corpus, such as physical and biomedical sciences. This work explores how to repurpose general LLMs into effective task solvers for specialized domains. We introduce a novel, model-agnostic framework for learning custom input tags, which are parameterized as continuous vectors appended to the LLM’s embedding layer, to condition the LLM. We design two types of input tags: domain tags are used to delimit specialized representations (e.g., chemical formulas) and provide domain-relevant context; function tags are used to represent specific functions (e.g., predicting molecular properties) and compress function-solving instructions. We develop a three-stage protocol to learn these tags using auxiliary data and domain knowledge. By explicitly disentangling task domains from task functions, our method enables zero-shot generalization to unseen problems through diverse combinations of the input tags. It also boosts LLM’s performance in various specialized domains, such as predicting protein or chemical properties and modeling drug-target interactions, outperforming expert models tailored to these tasks.

Deep Learning · Generative Models and Autoencoders

raghav singhal, Mark Goldstein, Rajesh Ranganath

Reversing a diffusion process by learning its score forms the heart of diffusion-based generative modeling and for estimating properties of scientific systems. The diffusion processes that are tractable center on linear processes with a Gaussian stationary distribution, limiting the kinds of models that can be built to those that target a Gaussian prior or more generally limits the kinds of problems that can be generically solved to those that have conditionally linear score functions. In this work, we introduce a family of tractable denoising score matching objectives, called local-DSM, built using local increments of the diffusion process. We show how local-DSM melded with Taylor expansions enables automated training and score estimation with nonlinear diffusion processes. To demonstrate these ideas, we use automated-DSM to train generative models using non-Gaussian priors on challenging low dimensional distributions and the CIFAR10 image dataset. Additionally, we use the automated-DSM to learn the scores for nonlinear processes studied in statistical physics.

Applications · Physics

Zhongzhan Huang, Mingfu Liang, Shanshan Zhong, Liang Lin

We propose the attention-inspired numerical solver (AttNS), a concise method that helps the generalization and robustness issues faced by the AI-Hybrid numerical solver in solving differential equations due to limited data. AttNS is inspired by the effectiveness of attention modules in Residual Neural Networks (ResNet) in enhancing model generalization and robustness for conventional deep learning tasks. Drawing from the dynamical system perspective of ResNet, We seamlessly incorporate attention mechanisms into the design of numerical methods tailored for the characteristics of solving differential equations. Our results on benchmarks, ranging from high-dimensional problems to chaotic systems, showcase AttNS consistently enhancing various numerical solvers without any intricate model crafting. Finally, we analyze AttNS experimentally and theoretically, demonstrating its ability to achieve strong generalization and robustness while ensuring the convergence of the solver. This includes requiring less data compared to other advanced methods to achieve comparable generalization errors and better prevention of numerical explosion issues when solving differential equations.

Deep Learning · Other Representation Learning

Rui Wang, Elyssa Hofgard, Han Gao, Robin Walters, Tess Smidt

Modeling symmetry breaking is essential for understanding the fundamental changes in the behaviors and properties of physical systems, from microscopic particle interactions to macroscopic phenomena like fluid dynamics and cosmic structures. Thus, identifying sources of asymmetry is an important tool for understanding physical systems. In this paper, we focus on learning asymmetries of data using relaxed group convolutions. We provide both theoretical and empirical evidence that this flexible convolution technique allows the model to maintain the highest level of equivariance that is consistent with data and discover the subtle symmetry-breaking factors in various physical systems. We employ various relaxed group convolution architectures to uncover various symmetry-breaking factors that are interpretable and physically meaningful in different physical systems, including the phase transition of crystal structure, the isotropy and homogeneity breaking in turbulent flow, and the time-reversal symmetry breaking in pendulum systems.

Applications · Computer Vision

Xihaier Luo, Xiaoning Qian, Byung-Jun Yoon

In this work, we present an arbitrary-scale super-resolution (SR) method to enhance the resolution of scientific data, which often involves complex challenges such as continuity, multi-scale physics, and the intricacies of high-frequency signals. Grounded in operator learning, the proposed method is resolution-invariant. The core of our model is a hierarchical neural operator that leverages a Galerkin-type self-attention mechanism, enabling efficient learning of mappings between function spaces. Sinc filters are used to facilitate the information transfer across different levels in the hierarchy, thereby ensuring representation equivalence in the proposed neural operator. Additionally, we introduce a learnable prior structure that is derived from the spectral resizing of the input data. This loss prior is model-agnostic and is designed to dynamically adjust the weighting of pixel contributions, thereby balancing gradients effectively across the model. We conduct extensive experiments on diverse datasets from different domains and demonstrate consistent improvements compared to strong baselines, which consist of various state-of-the-art SR methods.

Applications · Chemistry and Drug Discovery

YAN WANG, Lihao Wang, Yuning Shen, Yiqun Wang, Huizhuo Yuan, Yue Wu, Quanquan Gu

The conformational landscape of proteins is crucial to understanding their functionality in complex biological processes. Traditional physics-based computational methods, such as molecular dynamics (MD) simulations, suffer from rare event sampling and long equilibration time problems, hindering their applications in general protein systems. Recently, deep generative modeling techniques, especially diffusion models, have been employed to generate novel protein conformations. However, existing score-based diffusion methods cannot properly incorporate important physical prior knowledge to guide the generation process, causing large deviations in the sampled protein conformations from the equilibrium distribution. In this paper, to overcome these limitations, we propose a force-guided $\mathrm{SE}(3)$ diffusion model, ConfDiff, for protein conformation generation. By incorporating a force-guided network with a mixture of data-based score models, ConfDiff can generate protein conformations with rich diversity while preserving high fidelity. Experiments on a variety of protein conformation prediction tasks, including 12 fast-folding proteins and the Bovine Pancreatic Trypsin Inhibitor (BPTI), demonstrate that our method surpasses the state-of-the-art method.

Deep Learning · Graph Neural Networks

Lasse Blaauwbroek, Mirek Olšák, Jason Rute, Fidel I. Schaposnik Massolo, Jelle Piepenbrock, Vasily Pestun

In proof assistants, the physical proximity between two formal mathematical concepts is a strong predictor of their mutual relevance. Furthermore, lemmas with close proximity regularly exhibit similar proof structures. We show that this _locality_ property can be exploited through online learning techniques to obtain solving agents that far surpass offline learners when asked to prove theorems in an unseen mathematical setting. We extensively benchmark two such online solvers implemented in the Tactician platform for the Coq proof assistant: First, Tactician's online $k$-nearest neighbor solver, which can learn from recent proofs, shows a $1.72\times$ improvement in theorems proved over an offline equivalent. Second, we introduce a graph neural network, Graph2Tac, with a novel approach to build hierarchical representations for new definitions. Graph2Tac's online definition task realizes a $1.5\times$ improvement in theorems solved over an offline baseline. The $k$-NN and Graph2Tac solvers rely on orthogonal online data, making them highly complementary. Their combination improves $1.27\times$ over their individual performances. Both solvers outperform all other general purpose provers for Coq, including CoqHammer, Proverbot9001, and a transformer baseline by at least $1.48\times$ and are available for practical use by end-users.

Deep Learning · Sequential Models, Time series

Raunaq Bhirangi, Chenyu Wang, Venkatesh Pattabiraman, Carmel Majidi, Abhinav Gupta, Tess Hellebrekers, Lerrel Pinto

Reasoning from sequences of raw sensory data is a ubiquitous problem across fields ranging from medical devices to robotics. These problems often involve using long sequences of raw sensor data (e.g. magnetometers, piezoresistors) to predict sequences of desirable physical quantities (e.g. force, inertial measurements). While classical approaches are powerful for locally-linear prediction problems, they often fall short when using real-world sensors. These sensors are typically non-linear, are affected by extraneous variables (e.g. vibration), and exhibit data-dependent drift. For many problems, the prediction task is exacerbated by small labeled datasets since obtaining ground-truth labels requires expensive equipment. In this work, we present Hierarchical State-Space models (HiSS), a conceptually simple, new technique for continuous sequential prediction. HiSS stacks structured state-space models on top of each other to create a temporal hierarchy. Across six real-world sensor datasets, from tactile-based state prediction to accelerometer-based inertial measurement, HiSS outperforms state-of-the-art sequence models such as causal Transformers, LSTMs, S4, and Mamba by at least 23% on MSE. Our experiments further indicate that HiSS demonstrates efficient scaling to smaller datasets and is compatible with existing data-filtering techniques. Code, datasets and videos can be found on https://hiss-csp.github.io.

Applications · Physics

Yi Xiao, LEI BAI, Wei Xue, Hao Chen, Kun Chen, kang chen, Tao Han, Wanli Ouyang

Data-driven weather forecasting models are advancing rapidly, yet they rely on initial states (i.e., analysis states) typically produced by traditional data assimilation algorithms. Four-dimensional variational assimilation (4DVar) is one of the most widely adopted data assimilation algorithms in numerical weather prediction centers; it is accurate but computationally expensive. In this paper, we aim to couple the AI forecasting model, FengWu, with 4DVar to build a self-contained data-driven global weather forecasting framework, FengWu-4DVar. To achieve this, we propose an *AI-embedded* 4DVar algorithm that includes three components: (1) a 4DVar objective function embedded with the FengWu forecasting model and its error representation to enhance efficiency and accuracy; (2) a spherical-harmonic-transform-based (SHT-based) approximation strategy for capturing the horizontal correlation of background error; and (3) an auto-differentiation (AD) scheme for determining the optimal analysis fields. Experimental results show that under the ERA5 simulated observational data with varying proportions and noise levels, FengWu-4DVar can generate accurate analysis fields; remarkably, it has achieved stable self-contained global weather forecasts for an entire year for the first time, demonstrating its potential for real-world applications. Additionally, our framework is approximately 100 times faster than the traditional 4DVar algorithm under similar experimental conditions, highlighting its significant computational efficiency.

Deep Learning · Theory

Yahong Yang, Juncai He

Constructing the architecture of a neural network is a challenging pursuit for the machine learning community, and the dilemma of whether to go deeper or wider remains a persistent question. This paper explores a comparison between deeper neural networks (DeNNs) with a flexible number of layers and wider neural networks (WeNNs) with limited hidden layers, focusing on their optimal generalization error in Sobolev losses. Analytical investigations reveal that the architecture of a neural network can be significantly influenced by various factors, including the number of sample points, parameters within the neural networks, and the regularity of the loss function. Specifically, a higher number of parameters tends to favor WeNNs, while an increased number of sample points and greater regularity in the loss function lean towards the adoption of DeNNs. We ultimately apply this theory to address partial differential equations using deep Ritz and physics-informed neural network (PINN) methods, guiding the design of neural networks.

Applications · Everything Else

Alexander Rudikov, Fanaskov Vladimir, Ekaterina Muravleva, Yuri Laevsky, Ivan Oseledets

Deep learning solvers for partial differential equations typically have limited accuracy. We propose to overcome this problem by using them as preconditioners. More specifically, we apply discretization-invariant neural operators to learn preconditioners for the flexible conjugate gradient method (FCG). Architecture paired with novel loss function and training scheme allows for learning efficient preconditioners that can be used across different resolutions. On the theoretical side, FCG theory allows us to safely use nonlinear preconditioners that can be applied in $O(N)$ operations without constraining the form of the preconditioners matrix. To justify learning scheme components (the loss function and the way training data is collected) we perform several ablation studies. Numerical results indicate that our approach favorably compares with classical preconditioners and allows to reuse of preconditioners learned for lower resolution to the higher resolution data.

Applications · Physics

Andrey Bryutkin, Jiahao Huang, Zhongying Deng, Guang Yang, Carola-Bibiane Schönlieb, Angelica I Aviles-Rivero

We present a novel graph transformer framework, HAMLET, designed to address the challenges in solving partial differential equations (PDEs) using neural networks. The framework uses graph transformers with modular input encoders to directly incorporate differential equation information into the solution process. This modularity enhances parameter correspondence control, making HAMLET adaptable to PDEs of arbitrary geometries and varied input formats. Notably, HAMLET scales effectively with increasing data complexity and noise, showcasing its robustness. HAMLET is not just tailored to a single type of physical simulation, but can be applied across various domains. Moreover, it boosts model resilience and performance, especially in scenarios with limited data. We demonstrate, through extensive experiments, that our framework is capable of outperforming current techniques for PDEs.