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cs.AI2026
RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning
Yanqiao Zhu, Jingru Gan, Xiaoqi Sun +8
Multi-step retrosynthesis planning seeks to decompose a target molecule into commercially available building blocks through a sequence of feasible reactions. The vast combinatorial…
cs.AI2026
Can Current Agents Close the Discovery-to-Application Gap? A Case Study in Minecraft
Zhou Ziheng, Huacong Tang, Jinyuan Zhang +9
Discovering causal regularities and applying them to build functional systems--the discovery-to-application loop--is a hallmark of general intelligence, yet evaluating this capacit…
cs.AI2024
Automated Molecular Concept Generation and Labeling with Large Language Models
Zimin Zhang, Qianli Wu, Botao Xia +4
Artificial intelligence (AI) is transforming scientific research, with explainable AI methods like concept-based models (CMs) showing promise for new discoveries. However, in molec…