no code implementations • 18 Nov 2022 • Alexander Partin, Thomas S. Brettin, Yitan Zhu, Oleksandr Narykov, Austin Clyde, Jamie Overbeek, Rick L. Stevens
A wave of recent papers demonstrates promising results in predicting cancer response to drug treatments while utilizing deep learning methods.
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.