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We introduce ChemPro, a progressive benchmark with 4100 natural language question-answer pairs in Chemistry, across 4 coherent sections of difficulty designed to assess the proficiency of Large Language Models (LLMs) in a broad spectrum of…

Computation and Language · Computer Science 2026-04-22 Aaditya Baranwal , Shruti Vyas

Recent work has explored training Large Language Model (LLM) search agents with reinforcement learning (RL) for open-domain question answering (QA). However, most evaluations focus solely on final answer accuracy, overlooking how these…

Artificial Intelligence · Computer Science 2025-09-29 Jiaqi Shao , Yuxiang Lin , Munish Prasad Lohani , Yufeng Miao , Bing Luo

Current benchmarks for evaluating the chemical reasoning capabilities of Large Language Models (LLMs) are limited by oversimplified tasks, lack of process-level evaluation, and misalignment with expert-level chemistry skills. To address…

Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…

Machine Learning · Computer Science 2024-11-18 Mayk Caldas Ramos , Christopher J. Collison , Andrew D. White

The advancement and extensive application of large language models (LLMs) have been remarkable, including their use in scientific research assistance. However, these models often generate scientifically incorrect or unsafe responses, and in…

Computation and Language · Computer Science 2024-11-28 Haochen Zhao , Xiangru Tang , Ziran Yang , Xiao Han , Xuanzhi Feng , Yueqing Fan , Senhao Cheng , Di Jin , Yilun Zhao , Arman Cohan , Mark Gerstein

There is a growing interest in the role that LLMs play in chemistry which lead to an increased focus on the development of LLMs benchmarks tailored to chemical domains to assess the performance of LLMs across a spectrum of chemical tasks…

Large language models (LLMs) hold considerable potential for advancing scientific discovery, yet systematic assessment of their dynamic reasoning in real-world research remains limited. Current scientific evaluation benchmarks predominantly…

Computation and Language · Computer Science 2026-03-27 Taolin Han , Shuang Wu , Jinghang Wang , Yuhao Zhou , Renquan Lv , Bing Zhao , Wei Hu

The development of AI-assisted chemical synthesis tools requires comprehensive datasets covering diverse reaction types, yet current high-throughput experimental (HTE) approaches are expensive and limited in scope. Chemical literature…

Information Retrieval · Computer Science 2025-07-01 Kexin Chen , Yuyang Du , Junyou Li , Hanqun Cao , Menghao Guo , Xilin Dang , Lanqing Li , Jiezhong Qiu , Pheng Ann Heng , Guangyong Chen

Organic reaction mechanisms are the stepwise elementary reactions by which reactants form intermediates and products, and are fundamental to understanding chemical reactivity and designing new molecules and reactions. Although large…

Artificial Intelligence · Computer Science 2026-05-05 Ruiling Xu , Yifan Zhang , Qingyun Wang , Carl Edwards , Heng Ji

Effective feedback is essential for fostering students' success in scientific inquiry. With advancements in artificial intelligence, large language models (LLMs) offer new possibilities for delivering instant and adaptive feedback. However,…

Artificial Intelligence · Computer Science 2025-02-19 Kathrin Seßler , Arne Bewersdorff , Claudia Nerdel , Enkelejda Kasneci

Understanding and reasoning on the large-scale scientific literature is a crucial touchstone for large language model (LLM) based agents. However, existing works are mainly restricted to tool-free tasks within single papers, largely due to…

Artificial Intelligence · Computer Science 2026-02-02 Daoyu Wang , Mingyue Cheng , Shuo Yu , Zirui Liu , Ze Guo , Xin Li , Qi Liu

As language models (LMs) evolve from chat assistants to long-horizon agents capable of multi-step reasoning and tool use, existing benchmarks remain largely confined to structured or exam-style tasks that fall short of real-world…

LLMs are increasingly used as ``digital consumers'' to simulate public opinion, pre-test marketing decisions, and anticipate audience response. However, existing evaluations rarely ask whether a model can reconstruct the concrete reaction…

Computation and Language · Computer Science 2026-05-19 Tianyu Wang , Jiajun Li , Jianghao Lin

To enhance large language models (LLMs) for chemistry problem solving, several LLM-based agents augmented with tools have been proposed, such as ChemCrow and Coscientist. However, their evaluations are narrow in scope, leaving a large gap…

Artificial Intelligence · Computer Science 2025-05-27 Botao Yu , Frazier N. Baker , Ziru Chen , Garrett Herb , Boyu Gou , Daniel Adu-Ampratwum , Xia Ning , Huan Sun

Large language models (LLMs) are increasingly used as simulated participants in social science experiments, but their behavior is often unstable and highly sensitive to design choices. Prior evaluations frequently conflate base-model…

Artificial Intelligence · Computer Science 2026-02-03 Xuan Liu , Haoyang Shang , Zizhang Liu , Xinyan Liu , Yunze Xiao , Yiwen Tu , Haojian Jin

The ability of large language models (LLMs) to manage and acquire economic resources remains unclear. In this paper, we introduce \textbf{Market-Bench}, a comprehensive benchmark that evaluates the capabilities of LLMs in…

Artificial Intelligence · Computer Science 2026-04-21 Yushuo Zheng , Huiyu Duan , Zicheng Zhang , Yucheng Zhu , Xiongkuo Min , Guangtao Zhai

With the advent of Large Language Models (LLMs), general-purpose agents have seen fundamental advancements. However, evaluating these agents presents unique challenges that distinguish them from static QA benchmarks. We observe that current…

Artificial Intelligence · Computer Science 2026-05-27 Pengyu Zhu , Li Sun , Philip S. Yu , Sen Su

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to…

Computation and Language · Computer Science 2023-12-29 Taicheng Guo , Kehan Guo , Bozhao Nan , Zhenwen Liang , Zhichun Guo , Nitesh V. Chawla , Olaf Wiest , Xiangliang Zhang

The potential of Large Language Model (LLM) as agents has been widely acknowledged recently. Thus, there is an urgent need to quantitatively \textit{evaluate LLMs as agents} on challenging tasks in interactive environments. We present…

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