PURE: Policy-guided Unbiased REpresentations for structure-constrained molecular generation
Anju Gupta, Barathi Lenin, Sean F. Current, Rohit Batra, Balaraman Ravindran, Karthik Raman, Srinivasan Parthasarathy
The paper introduces PURE, a method for structure-constrained molecular generation that avoids metric biases and achieves competitive performance through reinforcement learning and self-supervised learning.
Journal of Cheminformatics · Oct 14, 2025Peer-reviewedBiochemistry