8 citations · 20 across the 8 of their papers we have counts for
3 papers · 2 filters
Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery
Yulun Wu, Mikaela Cashman, Nicholas Choma +13
We developed Distilled Graph Attention Policy Network (DGAPN), a reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined…
Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective
Rajendra P. Joshi, Neeraj Kumar
Domain-aware machine learning (ML) models have been increasingly adopted for accelerating small molecule therapeutic design in the recent years. These models have been enabled by s…
Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19
Logan Ward, Jenna A. Bilbrey, Sutanay Choudhury +2
Design of new drug compounds with target properties is a key area of research in generative modeling. We present a small drug molecule design pipeline based on graph-generative mod…