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Reinforcement learning (RL) is a promising approach for aligning large language models (LLMs) knowledge with sequential decision-making tasks. However, few studies have thoroughly investigated the impact on LLM agents capabilities of…

Large Language Models (LLMs) have transformed AI but often struggle with tasks that require domain-specific reasoning and logical alignment. Traditional fine-tuning methods do not leverage the vast amount of symbolic domain-knowledge…

Computation and Language · Computer Science 2026-02-27 Piyush Jha , Prithwish Jana , Pranavkrishna Suresh , Arnav Arora , Vijay Ganesh

In enterprise settings, efficiently retrieving relevant information from large and complex knowledge bases is essential for operational productivity and informed decision-making. This research presents a systematic empirical framework for…

Active learning (AL) accelerates scientific discovery by prioritizing the most informative experiments, but traditional machine learning (ML) models used in AL suffer from cold-start limitations and domain-specific feature engineering,…

Machine Learning · Computer Science 2025-12-05 Hongchen Wang , Rafael Espinosa Castañeda , Jay R. Werber , Yao Fehlis , Edward Kim , Jason Hattrick-Simpers

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

Materials Science · Physics 2024-11-20 Siyu Liu , Tongqi Wen , A. S. L. Subrahmanyam Pattamatta , David J. Srolovitz

Large Language Models (LLMs) have demonstrated remarkable success in various tasks such as natural language understanding, text summarization, and machine translation. However, their general-purpose nature often limits their effectiveness…

Computation and Language · Computer Science 2025-09-03 Zirui Song , Bin Yan , Yuhan Liu , Miao Fang , Mingzhe Li , Rui Yan , Xiuying Chen

In recent years, Large Language Models (LLMs) have achieved significant success in natural language processing (NLP) and various interdisciplinary areas. However, applying LLMs to chemistry is a complex task that requires specialized domain…

Machine Learning · Computer Science 2024-02-05 Chang Liao , Yemin Yu , Yu Mei , Ying Wei

Large language models (LLMs) have emerged as powerful machine-learning systems capable of handling a myriad of tasks. Tuned versions of these systems have been turned into chatbots that can respond to user queries on a vast diversity of…

Computation and Language · Computer Science 2024-08-16 Kevin G. Yager

Large language models (LLMs) are beginning to reshape how chemists plan and run reactions in organic synthesis. Trained on millions of reported transformations, these text-based models can propose synthetic routes, forecast reaction…

Artificial Intelligence · Computer Science 2025-08-08 Kartar Kumar Lohana Tharwani , Rajesh Kumar , Sumita , Numan Ahmed , Yong Tang

Large language models (LLMs) have ushered in a new era for processing complex information in various fields, including science. The increasing amount of scientific literature allows these models to acquire and understand scientific…

Computation and Language · Computer Science 2024-08-21 Huy Quoc To , Ming Liu , Guangyan Huang

Large Language Models (LLMs) are transforming language sciences. However, their widespread deployment currently suffers from methodological fragmentation and a lack of systematic soundness. This study proposes two comprehensive…

Computation and Language · Computer Science 2025-12-11 Kun Sun , Rong Wang

This research was focused on the efficient collection of experimental Metal-Organic Framework (MOF) data from scientific literature to address the challenges of accessing hard-to-find data and improving the quality of information available…

Materials Science · Physics 2024-04-23 Wonseok Lee , Yeonghun Kang , Taeun Bae , Jihan Kim

The paper introduces a framework for the evaluation of the encoding of factual scientific knowledge, designed to streamline the manual evaluation process typically conducted by domain experts. Inferring over and extracting information from…

Computation and Language · Computer Science 2024-10-21 Magdalena Wysocka , Oskar Wysocki , Maxime Delmas , Vincent Mutel , Andre Freitas

In this paper, we describe the capabilities and constraints of Large Language Models (LLMs) within disparate academic disciplines, aiming to delineate their strengths and limitations with precision. We examine how LLMs augment scientific…

Large Language Models (LLMs) herald a transformative era in artificial intelligence (AI). However, the expansive scale of data and parameters of LLMs requires high-demand computational and memory resources, restricting their accessibility…

Machine Learning · Computer Science 2024-11-26 Shengwen Ding , Chenhui Hu

A prior-informed large language model (LLM) driven multi-task learning framework is proposed for the unified description of multiple nuclear observables. By fine-tuning the pre-trained DeepSeek-R1-1.5B model with Low-Rank Adaptation (LoRA),…

Nuclear Theory · Physics 2026-05-29 S. J. Guo , S. Y. Wang , E. H. Wang , Z. M. Niu , Y. M. Ding

Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic notations, with emerging extensions to incorporate multi-modal…

Machine Learning · Computer Science 2025-05-23 Ziqing Wang , Kexin Zhang , Zihan Zhao , Yibo Wen , Abhishek Pandey , Han Liu , Kaize Ding

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

In this study, we propose a structured methodology that utilizes large language models (LLMs) in a cost-efficient and parsimonious manner, integrating the strengths of scholars and machines while offsetting their respective weaknesses. Our…

Computation and Language · Computer Science 2025-12-30 Navid Asgari , Benjamin M. Cole

Large Language Models (LLMs) have emerged as a transformative AI paradigm, profoundly influencing daily life through their exceptional language understanding and contextual generation capabilities. Despite their remarkable performance, LLMs…

Artificial Intelligence · Computer Science 2024-12-10 Yedi Zhang , Yufan Cai , Xinyue Zuo , Xiaokun Luan , Kailong Wang , Zhe Hou , Yifan Zhang , Zhiyuan Wei , Meng Sun , Jun Sun , Jing Sun , Jin Song Dong