Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces

1 code implementation • 27 Nov 2021 • Fabio Broccatelli, Richard Trager, Michael Reutlinger, George Karypis, Mufei Li

In this work, we benchmark a variety of single- and multi-task graph neural network (GNN) models against lower-bar and higher-bar traditional machine learning approaches employing human engineered molecular features.

Benchmarking Graph Attention