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Related papers: Think like a Scientist: Physics-guided LLM Agent f…

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LLM-based reasoning models have enabled the development of agentic systems that act as co-scientists, assisting in multi-step scientific analysis. However, evaluating these systems is challenging, as it requires realistic, end-to-end…

Machine Learning · Computer Science 2026-02-24 Siba Smarak Panigrahi , Jovana Videnović , Maria Brbić

Recent advances in the intrinsic reasoning capabilities of large language models (LLMs) have given rise to LLM-based agent systems that exhibit near-human performance on a variety of automated tasks. However, although these systems share…

Artificial Intelligence · Computer Science 2025-08-26 Bingxi Zhao , Lin Geng Foo , Ping Hu , Christian Theobalt , Hossein Rahmani , Jun Liu

Mathematical modeling is a cornerstone of scientific discovery and engineering practice, enabling the translation of real-world problems into formal systems across domains such as physics, biology, and economics. Unlike mathematical…

Artificial Intelligence · Computer Science 2025-05-21 Fan Liu , Zherui Yang , Cancheng Liu , Tianrui Song , Xiaofeng Gao , Hao Liu

Engineering problem solving is central to real-world decision-making, requiring mathematical formulations that not only represent complex problems but also produce feasible solutions under data and physical constraints. Unlike mathematical…

Artificial Intelligence · Computer Science 2026-05-05 Xiyuan Zhou , Ruixi Zou , Xinlei Wang , Yuheng Cheng , Yan Xu , Junhua Zhao , Jinjin Gu

Large language models (LLMs) have demonstrated significant reasoning capabilities in scientific discovery but struggle to bridge the gap to physical execution in wet-labs. In these irreversible environments, probabilistic hallucinations are…

Artificial Intelligence · Computer Science 2026-05-19 Yuyang Liu , Jingya Wang , Liuzhenghao Lv , Yonghong Tian

With the development of artificial intelligence (AI), large language models (LLM) are widely used in many fields. However, the reasoning ability of LLM is still very limited when it comes to mathematical reasoning. Mathematics plays an…

Computation and Language · Computer Science 2024-08-06 Wenbei Xie , Donglin Liu , Haoran Yan , Wenjie Wu , Zongyang Liu

Understanding the world and explaining it with scientific theories is a central aspiration of artificial intelligence research. Proposing theories, designing experiments to test them, and then revising them based on data are fundamental to…

Machine Learning · Computer Science 2025-10-16 Kanishk Gandhi , Michael Y. Li , Lyle Goodyear , Agam Bhatia , Louise Li , Aditi Bhaskar , Mohammed Zaman , Noah D. Goodman

Physics-informed neural networks (PINNs) provide a powerful approach for solving partial differential equations (PDEs), but constructing a usable PINN remains labor-intensive and error-prone. Scientists must interpret problems as PDE…

Artificial Intelligence · Computer Science 2025-10-08 Xin He , Liangliang You , Hongduan Tian , Bo Han , Ivor Tsang , Yew-Soon Ong

Large Language Models (LLMs) promise to accelerate discovery by reasoning across the expanding scientific landscape. Yet, the challenge is no longer access to information but connecting it in meaningful, domain-spanning ways. In materials…

Artificial Intelligence · Computer Science 2026-02-10 Isabella A. Stewart , Tarjei Paule Hage , Yu-Chuan Hsu , Markus J. Buehler

Large language models (LLMs) face challenges in solving complex mathematical problems that require comprehensive capacities to parse the statements, associate domain knowledge, perform compound logical reasoning, and integrate the…

Artificial Intelligence · Computer Science 2023-12-19 Haoran Liao , Qinyi Du , Shaohua Hu , Hao He , Yanyan Xu , Jidong Tian , Yaohui Jin

Employing Large Language Models (LLMs) for semantic parsing has achieved remarkable success. However, we find existing methods fall short in terms of reliability and efficiency when hallucinations are encountered. In this paper, we address…

Computation and Language · Computer Science 2024-06-14 Xiang Huang , Sitao Cheng , Shanshan Huang , Jiayu Shen , Yong Xu , Chaoyun Zhang , Yuzhong Qu

Discovering explicit physical laws has traditionally depended on human intuition and domain expertise. Recent advances in artificial intelligence, particularly large language models (LLMs), offer a new route to accelerate this process by…

Materials Science · Physics 2026-01-30 Bo Hu , Siyu Liu , Beilin Ye , Yun Hao , Yanhui Liu , Yang Lu , Ju Li , David J. Srolovitz , Tongqi Wen

Large Language Models (LLMs) are rapidly advancing across diverse domains, yet their application in theoretical physics remains inadequate. While current models show competence in mathematical reasoning and code generation, we identify…

Computation and Language · Computer Science 2026-03-13 Sirui Lu , Zhijing Jin , Terry Jingchen Zhang , Pavel Kos , J. Ignacio Cirac , Bernhard Schölkopf

Recent progress in multimodal graph neural networks has demonstrated that augmenting atomic XYZ geometries with textual chemical descriptors can enhance predictive accuracy across a range of electronic and thermodynamic properties. However,…

Multiagent Systems · Computer Science 2025-06-27 Can Polat , Mehmet Tuncel , Mustafa Kurban , Erchin Serpedin , Hasan Kurban

Recent advances in large language models have enabled AI systems to achieve expert-level performance on domain-specific scientific tasks, yet these systems remain narrow and handcrafted. We introduce SciAgent, a unified multi-agent system…

Physics problems constitute a significant aspect of reasoning, necessitating complicated reasoning ability and abundant physics knowledge. However, existing large language models (LLMs) frequently fail due to a lack of knowledge or…

Computation and Language · Computer Science 2024-12-19 Xinyu Pang , Ruixin Hong , Zhanke Zhou , Fangrui Lv , Xinwei Yang , Zhilong Liang , Bo Han , Changshui Zhang

Large language models (LLMs) have moved far beyond their initial form as simple chatbots, now carrying out complex reasoning, planning, writing, coding, and research tasks. These skills overlap significantly with those that human scientists…

Given the remarkable performance of Large Language Models (LLMs), an important question arises: Can LLMs conduct human-like scientific research and discover new knowledge, and act as an AI scientist? Scientific discovery is an iterative…

Machine Learning · Computer Science 2025-02-24 Tingting Chen , Srinivas Anumasa , Beibei Lin , Vedant Shah , Anirudh Goyal , Dianbo Liu

Computational experiments have emerged as a valuable method for studying complex systems, involving the algorithmization of counterfactuals. However, accurately representing real social systems in Agent-based Modeling (ABM) is challenging…

Artificial Intelligence · Computer Science 2024-02-02 Qun Ma , Xiao Xue , Deyu Zhou , Xiangning Yu , Donghua Liu , Xuwen Zhang , Zihan Zhao , Yifan Shen , Peilin Ji , Juanjuan Li , Gang Wang , Wanpeng Ma

Explainable Reinforcement Learning (XRL) has emerged as a promising approach in improving the transparency of Reinforcement Learning (RL) agents. However, there remains a gap between complex RL policies and domain experts, due to the…

Artificial Intelligence · Computer Science 2025-09-09 Haechang Kim , Hao Chen , Can Li , Jong Min Lee