12 papers
ATLAS: A Foundation Neural Sampler for Amorphous Materials
Mouyang Cheng, Denis Blessing, Botao Yu +4
Amorphous materials exhibit exceptional mechanical and functional properties, yet their rugged energy landscapes are notoriously difficult to sample. Below the glass-transition tem…
Benchmarking AI Agents for Addressing Scientific Challenges Across Scales
Tianyu Liu, Allen Xin Wang, Antonia Panescu +30
AI agents are increasingly being developed to accelerate scientific discovery, yet their practical capabilities in real research settings remain poorly understood. Existing benchma…
ARMOR: An Agentic Framework for Reaction Feasibility Prediction via Adaptive Utility-aware Multi-tool Reasoning
Ye Liu, Botao Yu, Xinyi Ling +2
Reaction feasibility prediction, as a fundamental problem in computational chemistry, has benefited from diverse tools enabled by recent advances in artificial intelligence, partic…
Evaluating Large Language Models in Scientific Discovery
Zhangde Song, Jieyu Lu, Yuanqi Du +53
Large language models (LLMs) are increasingly applied to scientific research, yet prevailing science benchmarks probe decontextualized knowledge and overlook the iterative reasonin…
MMORF: A Multi-agent Framework for Designing Multi-objective Retrosynthesis Planning Systems
Frazier N. Baker, Trieu Nguyen, Reza Averly +4
Multi-objective retrosynthesis planning is a critical chemistry task requiring dynamic balancing of quality, safety, and cost objectives. Language model-based multi-agent systems (…
Probing Association Biases in LLM Moderation Over-Sensitivity
Yuxin Wang, Botao Yu, Ivory Yang +2
Large Language Models are widely used for content moderation but often present certain over-sensitivity, leading to misclassification of benign content and rejecting safe user comm…