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Large language models (LLMs) are becoming increasingly applied beyond natural language processing, demonstrating strong capabilities in complex scientific tasks that traditionally require human expertise. This progress has extended into…

Materials Science · Physics 2026-02-26 Dong Hyeon Mok , Seoin Back , Victor Fung , Guoxiang Hu

Crystal structure generation is fundamental to materials science, enabling the discovery of novel materials with desired properties. While existing approaches leverage Large Language Models (LLMs) through extensive fine-tuning on materials…

On-demand Polymer discovery is essential for various industries, ranging from biomedical to reinforcement materials. Experiments with polymers have a long trial-and-error process, leading to use of extensive resources. For these processes,…

Computation and Language · Computer Science 2026-02-12 Vani Nigam , Achuth Chandrasekhar , Amir Barati Farimani

Language is a ubiquitous tool that is foundational to reasoning and collaboration, ranging from everyday interactions to sophisticated problem-solving tasks. The establishment of a common language can serve as a powerful asset in ensuring…

Artificial Intelligence · Computer Science 2025-08-12 Dom Huh , Prasant Mohapatra

Recent advancements in Large Language Models (LLMs) have greatly extended the capabilities of Multi-Agent Systems (MAS), demonstrating significant effectiveness across a wide range of complex and open-ended domains. However, despite this…

Large language models (LLMs) increasingly excel at mathematical reasoning, but their unreliability limits their utility in mathematics research. A mitigation is using LLMs to generate formal proofs in languages like Lean. We perform the…

Causal discovery is an imperative foundation for decision-making across domains, such as smart health, AI for drug discovery and AIOps. Traditional statistical causal discovery methods, while well-established, predominantly rely on…

Machine Learning · Computer Science 2025-06-03 ChengAo Shen , Zhengzhang Chen , Dongsheng Luo , Dongkuan Xu , Haifeng Chen , Jingchao Ni

Hamiltonian mechanics is an effective tool to represent many physical processes with concise yet well-generalized mathematical expressions. A well-modeled Hamiltonian makes it easy for researchers to analyze and forecast many related…

Machine Learning · Computer Science 2021-02-24 Seungjun Lee , Haesang Yang , Woojae Seong

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

To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…

Materials Science · Physics 2025-03-25 Balduin Katzer , Steffen Klinder , Katrin Schulz

Ethics review is a foundational mechanism of modern research governance, yet contemporary systems face increasing strain as ethical risks arise as structural consequences of large-scale, interdisciplinary scientific practice. The demand for…

Artificial Intelligence · Computer Science 2026-02-17 Yifan Ding , Yuhui Shi , Zhiyan Li , Zilong Wang , Yifeng Gao , Yajun Yang , Mengjie Yang , Yixiu Liang , Xipeng Qiu , Xuanjing Huang , Xingjun Ma , Yu-Gang Jiang , Guoyu Wang

Recent significant advances in integrating multiple Large Language Model (LLM) systems have enabled Agentic Frameworks capable of performing complex tasks autonomously, including novel scientific research. We develop and demonstrate such a…

Artificial Intelligence · Computer Science 2025-07-16 Darui Lu , Jordan M. Malof , Willie J. Padilla

Micro-expression Action Unit (AU) detection identifies localized AUs from subtle facial muscle activations, providing a foundation for decoding affective cues. Previous methods face three key limitations: (1) heavy reliance on low-density…

Computer Vision and Pattern Recognition · Computer Science 2026-03-10 Zhishu Liu , Kaishen Yuan , Bo Zhao , Hui Ma , Zitong Yu

We propose a multi-agent framework for modeling artificial consciousness in large language models (LLMs), grounded in psychoanalytic theory. Our \textbf{Psychodynamic Model} simulates self-awareness, preconsciousness, and unconsciousness…

Computation and Language · Computer Science 2025-10-22 Sang Hun Kim , Jongmin Lee , Dongkyu Park , So Young Lee , Yosep Chong

Large Language Models (LLMs) show promise in biomedicine but lack true causal understanding, relying instead on correlations. This paper envisions causal LLM agents that integrate multimodal data (text, images, genomics, etc.) and perform…

Artificial Intelligence · Computer Science 2025-05-23 Adib Bazgir , Amir Habibdoust Lafmajani , Yuwen Zhang

Form a pure mathematical point of view, common functional forms representing different physical phenomena can be defined. For example, rates of chemical reactions, diffusion and heat transfer are all governed by exponential-type…

Machine Learning · Computer Science 2019-10-01 Navid Zobeiry , Keith D. Humfeld

The process of scientific discovery relies on an interplay of observations, analysis, and hypothesis generation. Machine learning is increasingly being adopted to address individual aspects of this process. However, it remains an open…

Artificial Intelligence · Computer Science 2026-05-26 Maximilian Nägele , Florian Marquardt

We show that multi-agent systems guided by vision-language models (VLMs) improve end-to-end autonomous scientific discovery. By treating plots as verifiable checkpoints, a VLM-as-a-judge evaluates figures against dynamically generated…

Computation and Language · Computer Science 2025-11-19 Kahaan Gandhi , Boris Bolliet , Inigo Zubeldia

Machine learning (ML) is shown to predict new alloys and their performances in a high dimensional, multiple-target-property design space that considers chemistry, multi-step processing routes, and characterization methodology variations. A…

Materials Science · Physics 2020-10-12 Sen Liu , Branden B. Kappes , Behnam Amin-ahmadi , Othmane Benafan , Xiaoli Zhang , Aaron P. Stebner

Multimodal Large Language Models (MLLMs) excel at descriptive tasks within images but often struggle with precise object localization, a critical element for reliable visual interpretation. In contrast, traditional object detection models…

Computer Vision and Pattern Recognition · Computer Science 2024-11-18 Jingru Yang , Huan Yu , Yang Jingxin , Chentianye Xu , Yin Biao , Yu Sun , Shengfeng He