3 papers
cs.LG2026
M3OS: A Monte Carlo Graph Search-Orchestrated Multi-Agent LLM System for Evidence-Traced Molecular Optimization
Junjie Wang, Yaowei Jin, Ruohui Tang +7
Small-molecule optimization integrates medicinal-chemistry reasoning and computational evidence through iterative, multi-objective decisions. When large language models (LLMs) reas…
cs.LG2026
EvoEGF-Mol: Evolving Exponential Geodesic Flow for Structure-based Drug Design
Yaowei Jin, Junjie Wang, Cheng Cao +3
Structure-Based Drug Design (SBDD) aims to discover bioactive ligands. Conventional approaches construct probability paths separately in Euclidean and probabilistic spaces for cont…
cs.LG2025
MolPIF: A Parameter Interpolation Flow Model for Molecule Generation
Yaowei Jin, Junjie Wang, Yufan Tang +11
Motivation: Structure-based drug design (SBDD) has advanced with deep generative models, but bridging the gap between continuous atomic coordinates and discrete atom types remains…