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Large language models (LLMs) are transforming web search by shifting from document ranking to synthesizing answers, and are increasingly deployed as autonomous agentic search systems that iteratively interact with external knowledge…

Computation and Language · Computer Science 2026-05-19 Guangzhi Xiong , Qiao Jin , Xiao Wang , Yin Fang , Haolin Liu , Yifan Yang , Fangyuan Chen , Zhixing Song , Dengyu Wang , Minjia Zhang , Zhiyong Lu , Aidong Zhang

The promise of AI-driven scientific discovery hinges on whether AI agents can autonomously design and execute the computational workflows that underpin modern science. Molecular dynamics (MD) simulation presents a natural test bed to…

Artificial Intelligence · Computer Science 2026-05-12 Vinay Kumar , Satyendra Rajput , Mausam , N. M. Anoop Krishnan

Assessing the capacity of Large Language Models (LLMs) to plan and reason within the constraints of interactive environments is crucial for developing capable AI agents. We introduce $\textbf{LLM-BabyBench}$, a new benchmark suite designed…

Artificial Intelligence · Computer Science 2025-05-20 Omar Choukrani , Idriss Malek , Daniil Orel , Zhuohan Xie , Zangir Iklassov , Martin Takáč , Salem Lahlou

Artificial Intelligence (AI) is revolutionizing scientific research, yet its growing integration into laboratory environments presents critical safety challenges. Large language models (LLMs) and vision language models (VLMs) now assist in…

Many promising-looking ideas in AI research fail to deliver, but their validation takes substantial human labor and compute. Predicting an idea's chance of success is thus crucial for accelerating empirical AI research, a skill that even…

Artificial Intelligence · Computer Science 2025-06-03 Jiaxin Wen , Chenglei Si , Yueh-han Chen , He He , Shi Feng

We introduce QueryGym, an interactive environment for building, testing, and evaluating LLM-based query planning agents. Existing frameworks often tie agents to specific query language dialects or obscure their reasoning; QueryGym instead…

Autonomous language-model agents are increasingly evaluated on long-horizon tool-use tasks, but existing benchmarks rarely capture the complexity and nuance of real scientific work. To address this gap, we introduce Collider-Bench, a…

Machine Learning · Computer Science 2026-05-15 Darius A. Faroughy , Sofia Palacios Schweitzer , Ian Pang , Siddharth Mishra-Sharma , David Shih

Large-scale Language Models (LLMs) have revolutionized human-AI interaction and achieved significant success in the generation of novel ideas. However, current assessments of idea generation overlook crucial factors such as knowledge…

Artificial Intelligence · Computer Science 2025-05-27 Yansheng Qiu , Haoquan Zhang , Zhaopan Xu , Ming Li , Diping Song , Zheng Wang , Kaipeng Zhang

Automated scientific discovery promises to accelerate progress across scientific domains. However, developing and evaluating an AI agent's capacity for end-to-end scientific reasoning is challenging as running real-world experiments is…

Large language models are emerging as powerful tools for scientific law discovery, a foundational challenge in AI-driven science. However, existing benchmarks for this task suffer from a fundamental methodological trilemma, forcing a…

Autonomous AI research agents aim to accelerate scientific discovery by automating the research pipeline, from hypothesis generation to peer review. However, existing benchmarks rarely test a fundamental bottleneck: whether Large Language…

Machine Learning · Computer Science 2026-05-29 Sy-Tuyen Ho , Minghui Liu , Huy Nghiem , Furong Huang

Large Language Models (LLMs) have shown impressive performance in domains such as mathematics and programming, yet their capabilities in physics remain underexplored and poorly understood. Physics poses unique challenges that demand not…

Scientific equation discovery is a fundamental task in the history of scientific progress, enabling the derivation of laws governing natural phenomena. Recently, Large Language Models (LLMs) have gained interest for this task due to their…

Computation and Language · Computer Science 2025-06-10 Parshin Shojaee , Ngoc-Hieu Nguyen , Kazem Meidani , Amir Barati Farimani , Khoa D Doan , Chandan K Reddy

Mathematical reasoning is essential for problem-solving in education, science, and industry, serving as a crucial benchmark for evaluating artificial intelligence systems. As Large Language Models (LLMs) improve their reasoning…

Computation and Language · Computer Science 2026-05-20 Husnain Amjad , Raja Khurram Shahzad , Aamir Shahzad , Mehwish Fatima

Long-horizon interactions between users and LLM-based assistants necessitate effective memory management, yet current approaches face challenges in training and evaluation of memory. Existing memory benchmarks rely on static, off-policy…

Computation and Language · Computer Science 2026-03-03 Cheng Jiayang , Dongyu Ru , Lin Qiu , Yiyang Li , Xuezhi Cao , Yangqiu Song , Xunliang Cai

Artificial intelligence is increasingly catalyzing scientific automation, with multimodal large language model (MLLM) agents evolving from lab assistants into self-driving lab operators. This transition imposes stringent safety requirements…

Artificial Intelligence · Computer Science 2026-03-13 Qianpu Sun , Xiaowei Chi , Yuhan Rui , Ying Li , Kuangzhi Ge , Jiajun Li , Sirui Han , Shanghang Zhang

Recent advances in mathematical reasoning and the long-term planning capabilities of large language models (LLMs) have precipitated the development of agents, which are being increasingly leveraged in business operations processes. Decision…

Artificial Intelligence · Computer Science 2025-08-18 Xuhua Zhao , Yuxuan Xie , Caihua Chen , Yuxiang Sun

Existing tasks fall short in evaluating reasoning ability of Large Language Models (LLMs) in an interactive, unknown environment. This deficiency leads to the isolated assessment of deductive, inductive, and abductive reasoning, neglecting…

Artificial Intelligence · Computer Science 2026-05-07 Congchi Yin , Tianyi Wu , Yankai Shu , Alex Gu , Yunhan Wang , Jun Shao , Xun Jiang , Piji Li

Spatial reasoning is central to navigation and robotics, yet measuring model capabilities on these tasks remains difficult. Existing benchmarks evaluate models in a one-shot setting, requiring full solution generation in a single response,…

Artificial Intelligence · Computer Science 2026-04-13 Lars Benedikt Kaesberg , Tianyu Yang , Niklas Bauer , Terry Ruas , Jan Philip Wahle , Bela Gipp