15 citations · 24 across the 14 of their papers we have counts for
3 papers · 1 filter
DiffER: Categorical Diffusion for Chemical Retrosynthesis
Sean Current, Ziqi Chen, Daniel Adu-Ampratwum +2
Methods for automatic chemical retrosynthesis have found recent success through the application of models traditionally built for natural language processing, primarily through tra…
Generating 3D Binding Molecules Using Shape-Conditioned Diffusion Models with Guidance
Ziqi Chen, Bo Peng, Tianhua Zhai +2
Drug development is a critical but notoriously resource- and time-consuming process. In this manuscript, we develop a novel generative artificial intelligence (genAI) method DiffSM…
RLSynC: Offline-Online Reinforcement Learning for Synthon Completion
Frazier N. Baker, Ziqi Chen, Daniel Adu-Ampratwum +1
Retrosynthesis is the process of determining the set of reactant molecules that can react to form a desired product. Semi-template-based retrosynthesis methods, which imitate the r…