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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

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

Deep Research Agents are a prominent category of LLM-based agents. By autonomously orchestrating multistep web exploration, targeted retrieval, and higher-order synthesis, they transform vast amounts of online information into…

Computation and Language · Computer Science 2025-06-16 Mingxuan Du , Benfeng Xu , Chiwei Zhu , Xiaorui Wang , Zhendong Mao

Large language model (LLM)-based agents are increasingly applied to complex strategic environments that demand long-horizon reasoning, multi-agent interaction, and decision-making under uncertainty. However, common existing benchmarks…

Artificial Intelligence · Computer Science 2026-05-12 Wenjie Tang , Yuan Zhou , Erqiang Xu , Keyan Cheng , Minne Li , Liquan Xiao

Recent works have highlighted the significance of memory mechanisms in LLM-based agents, which enable them to store observed information and adapt to dynamic environments. However, evaluating their memory capabilities still remains…

Computation and Language · Computer Science 2025-06-30 Haoran Tan , Zeyu Zhang , Chen Ma , Xu Chen , Quanyu Dai , Zhenhua Dong

Multi-agent LLM frameworks are widely used to accelerate the development of agent systems powered by large language models (LLMs). These frameworks impose distinct architectural structures that govern how agents interact, store information,…

Artificial Intelligence · Computer Science 2026-02-04 Abdelghny Orogat , Ana Rostam , Essam Mansour

With the widespread application of multimodal large language models in scientific intelligence, there is an urgent need for more challenging evaluation benchmarks to assess their ability to understand complex scientific data. Scientific…

Artificial Intelligence · Computer Science 2025-12-12 Yitong Zhou , Mingyue Cheng , Qingyang Mao , Yucong Luo , Qi Liu , Yupeng Li , Xiaohan Zhang , Deguang Liu , Xin Li , Enhong Chen

Recently, there has been an increase in the number of knowledge graphs that can be only queried by experts. However, describing questions using structured queries is not straightforward for non-expert users who need to have sufficient…

Computation and Language · Computer Science 2021-05-04 Abdelghny Orogat , Isabelle Liu , Ahmed El-Roby

Large Language Model (LLM) agents have shown great potential for solving real-world problems and promise to be a solution for tasks automation in industry. However, more benchmarks are needed to systematically evaluate automation agents…

Artificial Intelligence · Computer Science 2025-07-16 Yinsheng Li , Zhen Dong , Yi Shao

The integration of large language models (LLMs) into materials science offers a transformative opportunity to streamline computational workflows, yet current agentic systems remain constrained by rigid, carefully crafted domain-specific…

Materials Science · Physics 2026-04-08 Fengxu Yang , Jack D. Evans

Optimizing scientific applications to take full advan-tage of modern memory subsystems is a continual challenge forapplication and compiler developers. Factors beyond working setsize affect performance. A benchmark framework that…

Performance · Computer Science 2018-12-20 Mahesh Lakshminarasimhan , Catherine Olschanowsky

Recently, there has been a growing interest among large language model (LLM) developers in LLM-based document reading systems, which enable users to upload their own documents and pose questions related to the document contents, going…

Computation and Language · Computer Science 2024-07-16 Anni Zou , Wenhao Yu , Hongming Zhang , Kaixin Ma , Deng Cai , Zhuosheng Zhang , Hai Zhao , Dong Yu

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

Recent advancements in large language models (LLMs) have significantly enhanced text generation capabilities, yet evaluating their performance in generative writing remains a challenge. Existing benchmarks primarily focus on generic text…

Artificial Intelligence · Computer Science 2025-12-01 Yuning Wu , Jiahao Mei , Ming Yan , Chenliang Li , Shaopeng Lai , Yuran Ren , Zijia Wang , Ji Zhang , Mengyue Wu , Qin Jin , Fei Huang

The breakthrough in Deep Learning neural networks has transformed the use of AI and machine learning technologies for the analysis of very large experimental datasets. These datasets are typically generated by large-scale experimental…

Machine Learning · Computer Science 2021-10-26 Jeyan Thiyagalingam , Mallikarjun Shankar , Geoffrey Fox , Tony Hey

Neural network-based algorithms have garnered considerable attention in condensed matter physics for their ability to learn complex patterns from very high dimensional data sets towards classifying complex long-range patterns of…

Quantum Physics · Physics 2021-01-01 Ian MacCormack , Conor Delaney , Alexey Galda , Nidhi Aggarwal , Prineha Narang

DevBench is a telemetry-driven benchmark designed to evaluate Large Language Models (LLMs) on realistic code completion tasks. It includes 1,800 evaluation instances across six programming languages and six task categories derived from real…

Machine Learning · Computer Science 2026-05-19 Adarsh Kumarappan , Pareesa Ameneh Golnari , Wen Wen , Xiaoyu Liu , Gabriel Ryan , Yuting Sun , Shengyu Fu , Elsie Nallipogu

Cyber threat intelligence (CTI) is crucial in today's cybersecurity landscape, providing essential insights to understand and mitigate the ever-evolving cyber threats. The recent rise of Large Language Models (LLMs) have shown potential in…

Cryptography and Security · Computer Science 2024-11-12 Md Tanvirul Alam , Dipkamal Bhusal , Le Nguyen , Nidhi Rastogi

Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum…

Chemical Physics · Physics 2024-03-22 Haiyang Yu , Meng Liu , Youzhi Luo , Alex Strasser , Xiaofeng Qian , Xiaoning Qian , Shuiwang Ji

The rapid progress in quantum computing (QC) and machine learning (ML) has attracted growing attention, prompting extensive research into quantum machine learning (QML) algorithms to solve diverse and complex problems. Designing…

Quantum Physics · Physics 2025-01-13 Samuel Yen-Chi Chen , Huan-Hsin Tseng , Hsin-Yi Lin , Shinjae Yoo