3 papers
cs.LG2026
Q-Steer: Action-Value Guidance for Molecular Policy Optimization
Xinyu Wang, Jinbo Bi, Minghu Song
Oracle-limited molecular optimization gives reward only after a complete molecule is generated, while each rollout requires many local next-token decisions. This delayed-feedback i…
q-bio.BM2025
Unraveling the Potential of Diffusion Models in Small Molecule Generation
Peining Zhang, Daniel Baker, Minghu Song +1
Generative AI presents chemists with novel ideas for drug design and facilitates the exploration of vast chemical spaces. Diffusion models (DMs), an emerging tool, have recently at…
cs.LG2025
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks
Xinyu Wang, Jinbo Bi, Minghu Song
SMILES-based molecule generation has emerged as a powerful approach in drug discovery. Deep reinforcement learning (RL) using large language model (LLM) has been incorporated into…