From the 1 of 5 linked papers with an AI index.
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Generating Developable 3D Molecules via Pocket-Conditioned Diffusion and Property-Aware Optimization
Ruoxi Gao, Jiangweizhi Peng, Ziqi Chen +10
The paper presents conDitar-dev, a conditional diffusion framework that generates drug-like molecules tailored to protein binding pockets while optimizing ADMET properties, and dem…
PACEvolve++: Improving Test-time Learning for Evolutionary Search Agents
Minghao Yan, Bo Peng, Benjamin Coleman +11
Large language models have become drivers of evolutionary search, but most systems rely on a fixed, prompt-elicited policy to sample next candidates. This limits adaptation in prac…
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…