10 papers
Can Agents Price a Reaction? Evaluating LLMs on Chemical Cost Reasoning
Yuyang Wu, Yue Huang, Shuaike Shen +8
Large Language Models (LLMs) have become increasingly capable as tool-using agents, with benchmarks spanning diverse general agentic tasks. Yet rigorous evaluation of scientific to…
Probabilistic Modeling of Multi-rater Medical Image Segmentation for Diversity and Personalization
Ke Liu, Shangde Gao, Yichao Fu +3
Lesion segmentation is inherently influenced by imaging uncertainty, arising from ill-defined lesion boundaries and inter-observer variability in diagnosis. To address this challen…
SKILLFOUNDRY: Building Self-Evolving Agent Skill Libraries from Heterogeneous Scientific Resources
Shuaike Shen, Wenduo Cheng, Mingqian Ma +3
Modern scientific ecosystems are rich in procedural knowledge across repositories, APIs, scripts, notebooks, documentation, databases, and papers, yet much of this knowledge remain…
SpecMol: A Spectroscopy-Grounded Foundation Model for Multi-Task Molecular Learning
Shuaike Shen, Jiaqing Xie, Zhuo Yang +6
Large language models have emerged as transformative tools in molecular science, demonstrating remarkable potential in molecular property prediction and de novo molecular design. H…
MolAct: An Agentic RL Framework for Molecular Editing and Property Optimization
Zhuo Yang, Yeyun Chen, Jiaqing Xie +7
Molecular editing and optimization are multi-step problems that require iteratively improving properties while keeping molecules chemically valid and structurally similar. We frame…
RSeg: Training-Free OOD Medical Tumor Segmentation via Anatomical Reasoning and Statistical Rejection
Shuaike Shen, Ke Liu, Jiaqing Xie +5
Foundation models for medical image segmentation struggle under out-of-distribution (OOD) shifts, often producing fragmented false positives on OOD tumors. We introduce RSeg,…