Conformal Drug Property Prediction with Density Estimation under Covariate Shift

no code implementations • 18 Oct 2023 • Siddhartha Laghuvarapu, Zhen Lin, Jimeng Sun

Conformal Prediction (CP) is a promising tool for creating such prediction sets for molecular properties with a coverage guarantee.

Conformal Prediction Density Estimation +3

Molecular De Novo Design through Transformer-based Reinforcement Learning

no code implementations • 9 Oct 2023 • Pengcheng Xu, Tao Feng, Tianfan Fu, Siddhartha Laghuvarapu, Jimeng Sun

In contrast to the traditional RNN-based models, our proposed method exhibits superior performance in generating compounds predicted to be active against various biological targets, capturing long-term dependencies in the molecular structure sequence.

reinforcement-learning