2 papers
cs.LG2026
Molecular Lead Optimization via Agentic Tool Planning
Lingxiao Li, Haobo Zhang, Ruohao Fan +2
Drug discovery is a lengthy and resource-intensive process composed of multiple stages. Among these stages, lead optimization plays a critical role in transforming early hit compou…
cs.LG2025
Chain-of-Generation: Progressive Latent Diffusion for Text-Guided Molecular Design
Lingxiao Li, Haobo Zhang, Bin Chen +1
Text-conditioned molecular generation aims to translate natural-language descriptions into chemical structures, enabling scientists to specify functional groups, scaffolds, and phy…