3 papers
cs.AI2026
CAi Copilot: Reducing Operational Workload in Molecular Design through Intent-Driven Agentic Workflows
Zhu Wang, Jiangyu Chen, Yingjun Shang +4
Early-stage molecular design is an iterative process, not just a task of generating molecules. Researchers turn broad goals into design strategies, refine candidates, assess many p…
cs.AI2026
Evidence-Gated LLM Priors for Multi-Objective Bayesian Optimization
Jiangyu Chen, Ban Yi
Large language models (LLMs) are increasingly used as heuristic advisors for black-box optimization, yet their suggestions and self-reported confidence are not necessarily calibrat…
cs.AI2026
AI4S-SDS: A Neuro-Symbolic Solvent Design System via Sparse MCTS and Differentiable Physics Alignment
Jiangyu Chen
Automated design of chemical formulations is a cornerstone of materials science, yet it requires navigating a high-dimensional combinatorial space involving discrete compositional…