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Large Language Models (LLMs) have extended their impact beyond Natural Language Processing, substantially fostering the development of interdisciplinary research. Recently, various LLM-based agents have been developed to assist scientific…

Large language models (LLMs) have sparked growing interest in machine learning research agents that can autonomously propose ideas and conduct experiments. However, existing benchmarks predominantly adopt an engineering-oriented…

Computation and Language · Computer Science 2026-02-26 Qiran Zou , Hou Hei Lam , Wenhao Zhao , Yiming Tang , Tingting Chen , Samson Yu , Tianyi Zhang , Chang Liu , Xiangyang Ji , Dianbo Liu

We introduce AInsteinBench, a large-scale benchmark for evaluating whether large language model (LLM) agents can operate as scientific computing development agents within real research software ecosystems. Unlike existing scientific…

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

Semantic reasoning and dynamic planning capabilities are crucial for an autonomous agent to perform complex navigation tasks in unknown environments. It requires a large amount of common-sense knowledge, that humans possess, to succeed in…

Robotics · Computer Science 2024-04-05 Abhinav Rajvanshi , Karan Sikka , Xiao Lin , Bhoram Lee , Han-Pang Chiu , Alvaro Velasquez

Large language models (LLMs) are increasingly applied to scientific research, yet existing evaluations often fail to reflect the fine-grained capabilities required in practice. Most benchmarks are manually curated or domain-generic,…

As large language models (LLMs) transition from general knowledge retrieval to complex scientific discovery, their evaluation standards must also incorporate the rigorous norms of scientific inquiry. Existing benchmarks exhibit a critical…

Artificial Intelligence · Computer Science 2026-01-13 Encheng Su , Jianyu Wu , Chen Tang , Lintao Wang , Pengze Li , Aoran Wang , Jinouwen Zhang , Yizhou Wang , Yuan Meng , Xinzhu Ma , Shixiang Tang , Houqiang Li

Computing has long served as a cornerstone of scientific discovery. Recently, a paradigm shift has emerged with the rise of large language models (LLMs), introducing autonomous systems, referred to as agents, that accelerate discovery…

Recent advances in agentic AI have enabled increasingly autonomous workflows, but existing systems still face substantial challenges in achieving reliable deployment in real-world scientific research. In this work, we present a safe,…

Artificial Intelligence · Computer Science 2026-04-16 Qibin Liu , Julia Gonski

Autonomous agents powered by large language models (LLMs) promise to accelerate scientific discovery end-to-end, but rigorously evaluating their capacity for verifiable discovery remains a central challenge. Existing benchmarks face a…

Artificial Intelligence · Computer Science 2026-02-04 Zhen Wang , Fan Bai , Zhongyan Luo , Jinyan Su , Kaiser Sun , Xinle Yu , Jieyuan Liu , Kun Zhou , Claire Cardie , Mark Dredze , Eric P. Xing , Zhiting Hu

With the rise of large language models (LLMs), researchers are increasingly exploring their applications in var ious vertical domains, such as software engineering. LLMs have achieved remarkable success in areas including code generation…

Software Engineering · Computer Science 2025-04-15 Haolin Jin , Linghan Huang , Haipeng Cai , Jun Yan , Bo Li , Huaming Chen

We present MOSAIC, a multi-agent Large Language Model (LLM) framework for solving challenging scientific coding tasks. Unlike general-purpose coding, scientific workflows require algorithms that are rigorous, interconnected with deep domain…

Computation and Language · Computer Science 2026-05-05 Siddeshwar Raghavan , Tanwi Mallick

Large Language Models (LLMs) have shown remarkable capabilities in code generation tasks, yet they face significant limitations in handling complex, long-context programming challenges and demonstrating complex compositional reasoning…

Artificial Intelligence · Computer Science 2025-01-14 Amr Almorsi , Mohanned Ahmed , Walid Gomaa

As large language models (LLMs) evolve into autonomous "AI scientists," they promise transformative advances but introduce novel vulnerabilities, from potential "biosafety risks" to "dangerous explosions." Ensuring trustworthy deployment in…

Cryptography and Security · Computer Science 2026-03-20 Saket Sanjeev Chaturvedi , Joshua Bergerson , Tanwi Mallick

Large language models (LLMs), adopted to understand human language, drive the development of artificial intelligence (AI) web search agents. Compared to traditional search engines, LLM-powered AI search agents are capable of understanding…

Information Retrieval · Computer Science 2025-02-25 Chuanrui Hu , Shichong Xie , Baoxin Wang , Bin Chen , Xiaofeng Cong , Jun Zhang

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

Automated machine learning (AutoML) accelerates AI development by automating tasks in the development pipeline, such as optimal model search and hyperparameter tuning. Existing AutoML systems often require technical expertise to set up…

Machine Learning · Computer Science 2025-06-09 Patara Trirat , Wonyong Jeong , Sung Ju Hwang

Frontier scientific reasoning is rapidly emerging as a key foundation for advancing AI agents in automated scientific discovery. Deep research agents offer a promising approach to this challenge. These models develop robust problem-solving…

Artificial Intelligence · Computer Science 2026-05-27 Tianshi Zheng , Rui Wang , Xiyun Li , Kelvin Kiu Wai Tam , Newt Nguyen Kim Hue Nam , Wei Fan , Yangqiu Song , Tianqing Fang

Large language models (LLMs) have a transformative impact on a variety of scientific tasks across disciplines including biology, chemistry, medicine, and physics. However, ensuring the safety alignment of these models in scientific research…

Scientific research increasingly relies on specialized computational tools, yet effectively utilizing these tools demands substantial domain expertise. While Large Language Models (LLMs) show promise in tool automation, they struggle to…

Artificial Intelligence · Computer Science 2025-07-29 Keyan Ding , Jing Yu , Junjie Huang , Yuchen Yang , Qiang Zhang , Huajun Chen