From the 1 of 5 linked papers with an AI index.
5 papers
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…
log-RRIM: Yield Prediction via Local-to-global Reaction Representation Learning and Interaction Modeling
Xiao Hu, Ziqi Chen, Bo Peng +2
Accurate prediction of chemical reaction yields is crucial for optimizing organic synthesis, potentially reducing time and resources spent on experimentation. With the rise of arti…
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…