Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery

4 code implementations • ICLR 2022 • Yulun Wu, Mikaela Cashman, Nicholas Choma, Érica T. Prates, Verónica G. Melesse Vergara, Manesh Shah, Andrew Chen, Austin Clyde, Thomas S. Brettin, Wibe A. de Jong, Neeraj Kumar, Martha S. Head, Rick L. Stevens, Peter Nugent, Daniel A. Jacobson, James B. Brown

We developed Distilled Graph Attention Policy Network (DGAPN), a reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain.

Drug Discovery Graph Attention