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Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this…

Computation and Language · Computer Science 2025-02-11 Shrinidhi Kumbhar , Venkatesh Mishra , Kevin Coutinho , Divij Handa , Ashif Iquebal , Chitta Baral

Large language models (LLMs) have demonstrated remarkable performance across a wide range of tasks and domains, with data playing a central role in enabling these advances. Despite this success, the preparation and effective utilization of…

Computation and Language · Computer Science 2026-03-17 Hao Liang , Zhengyang Zhao , Zhaoyang Han , Meiyi Qiang , Xiaochen Ma , Bohan Zeng , Qifeng Cai , Zhiyu Li , Linpeng Tang , Weinan E , Wentao Zhang

With recent advancements in natural language processing, Large Language Models (LLMs) have emerged as powerful tools for various real-world applications. Despite their prowess, the intrinsic generative abilities of LLMs may prove…

Artificial Intelligence · Computer Science 2025-12-30 Jingqing Ruan , Yihong Chen , Bin Zhang , Zhiwei Xu , Tianpeng Bao , Guoqing Du , Shiwei Shi , Hangyu Mao , Ziyue Li , Xingyu Zeng , Rui Zhao

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

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

Large language models (LLMs) have recently demonstrated remarkable capabilities to comprehend human intentions, engage in reasoning, and design planning-like behavior. To further unleash the power of LLMs to accomplish complex tasks, there…

Large language models (LLMs) are powerful dialogue agents, but specializing them towards fulfilling a specific function can be challenging. Instructing tuning, i.e. tuning models on instruction and sample responses generated by humans…

Computation and Language · Computer Science 2024-01-11 Dennis Ulmer , Elman Mansimov , Kaixiang Lin , Justin Sun , Xibin Gao , Yi Zhang

In this paper, we aim to improve the reasoning ability of large language models (LLMs) over knowledge graphs (KGs) to answer complex questions. Inspired by existing methods that design the interaction strategy between LLMs and KG, we…

Computation and Language · Computer Science 2024-02-20 Jinhao Jiang , Kun Zhou , Wayne Xin Zhao , Yang Song , Chen Zhu , Hengshu Zhu , Ji-Rong Wen

As chemical plants evolve towards full autonomy, the need for effective fault handling and control in dynamic, unpredictable environments becomes increasingly critical. This paper proposes an innovative approach to industrial automation,…

Multiagent Systems · Computer Science 2026-02-11 Javal Vyas , Mehmet Mercangöz

Many of us now treat LLMs as modern-day oracles asking it almost any kind of question. However, consulting an LLM does not have to be a single turn activity. But long multi-turn interactions can get tedious if it is simply to clarify…

Artificial Intelligence · Computer Science 2025-07-08 Riya Naik , Ashwin Srinivasan , Swati Agarwal , Estrid He

Large Language Models (LLMs) have shown remarkable capabilities in general natural language processing tasks but often fall short in complex reasoning tasks. Recent studies have explored human-like problem-solving strategies, such as…

Computation and Language · Computer Science 2023-12-19 Zhenran Xu , Senbao Shi , Baotian Hu , Jindi Yu , Dongfang Li , Min Zhang , Yuxiang Wu

Open-sourced Large Language Models (LLMs) have achieved great success in various NLP tasks, however, they are still far inferior to API-based models when acting as agents. How to integrate agent ability into general LLMs becomes a crucial…

Computation and Language · Computer Science 2024-03-20 Zehui Chen , Kuikun Liu , Qiuchen Wang , Wenwei Zhang , Jiangning Liu , Dahua Lin , Kai Chen , Feng Zhao

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

Large Language Models (LLMs) are becoming widely used to support various workflows across different disciplines, yet their potential in discrete choice modelling remains relatively unexplored. This work examines the potential of LLMs as…

Econometrics · Economics 2026-03-18 Georges Sfeir , Gabriel Nova , Stephane Hess , Sander van Cranenburgh

We present a solver-agnostic framework in which coordinated large language model (LLM) agents autonomously execute the complete computational mechanics workflow, from perceptual data of an engineering component through geometry extraction,…

Computational Engineering, Finance, and Science · Computer Science 2026-04-14 Daniel N. Wilke

The rapid advancement of large language models (LLMs) has significantly enhanced the capabilities of AI-driven agents across various tasks. However, existing agentic systems, whether based on fixed pipeline algorithms or pre-defined…

Artificial Intelligence · Computer Science 2025-06-03 Xunjian Yin , Xinyi Wang , Liangming Pan , Li Lin , Xiaojun Wan , William Yang Wang

Large Language Model (LLM) agents have been increasingly adopted as simulation tools to model humans in social science and role-playing applications. However, one fundamental question remains: can LLM agents really simulate human behavior?…

Artificial Intelligence · Computer Science 2024-11-04 Chengxing Xie , Canyu Chen , Feiran Jia , Ziyu Ye , Shiyang Lai , Kai Shu , Jindong Gu , Adel Bibi , Ziniu Hu , David Jurgens , James Evans , Philip Torr , Bernard Ghanem , Guohao Li

Hyper-parameters are essential and critical for the performance of communication algorithms. However, current hyper-parameters optimization approaches for Warm-Start Particles Swarm Optimization with Crossover and Mutation (WS-PSO-CM)…

Information Theory · Computer Science 2025-07-10 Wanzhe Wang , Jianqiu Peng , Menghao Hu , Weihuang Zhong , Tong Zhang , Shuai Wang , Yixin Zhang , Mingjie Shao , Wanli Ni

Automatic heuristic design (AHD) has emerged as a promising paradigm for solving NP-hard combinatorial optimization problems (COPs). Recent works show that large language models (LLMs), when integrated into well-designed frameworks (i.e.,…

Artificial Intelligence · Computer Science 2026-05-12 Haoze Lv , Ning Lu , Ziang Zhou , Shengcai Liu

The evolution of Large Language Models (LLMs) from passive text generators to autonomous, goal-driven systems represents a fundamental shift in artificial intelligence. This chapter examines the emergence of agentic AI systems that…

Artificial Intelligence · Computer Science 2026-01-07 Nadia Sibai , Yara Ahmed , Serry Sibaee , Sawsan AlHalawani , Adel Ammar , Wadii Boulila