3 papers
cs.AI2026
Agents on a Tree: Pathwise Coordination for Multi-Objective Molecular Optimization
Jia Zhang, Tengfei Ma, Tianle Li +3
Multi-objective molecular optimization requires searching vast chemical spaces under conflicting objectives, where early design decisions strongly constrain downstream outcomes. Ex…
cs.LG2025
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning
Xuan Lin, Qingrui Liu, Hongxin Xiang +2
Chemical reaction and retrosynthesis prediction are fundamental tasks in drug discovery. Recently, large language models (LLMs) have shown potential in many domains. However, direc…
cs.AI2024
Y-Mol: A Multiscale Biomedical Knowledge-Guided Large Language Model for Drug Development
Tengfei Ma, Xuan Lin, Tianle Li +8
Large Language Models (LLMs) have recently demonstrated remarkable performance in general tasks across various fields. However, their effectiveness within specific domains such as…