8 citations · 8 across the 5 of their papers we have counts for
5 papers
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…
SIGMA: Semantic Identifier Grouping for Molecular Autoregression
Xinyu Wang, Fei Dou, Jinbo Bi +1
Autoregressive molecular models assign probability to molecular serializations even though chemical identity is invariant to serialization. Equivalent serializations can therefore…
VEDA: Generation of 3D Molecules via Variance-Exploding Diffusion with Annealing
Peining Zhang, Jinbo Bi, Minghu Song
Diffusion models show promise for 3D molecular generation, but face a fundamental trade-off between sampling efficiency and conformational accuracy. While flow-based models are fas…
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…
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…