33 citations · 36 across the 2 of their papers we have counts for
2 papers
q-bio.BM2023★ 3 cited
Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions
Leo Klarner, Tim G. J. Rudner, Michael Reutlinger +4
Accelerating the discovery of novel and more effective therapeutics is an important pharmaceutical problem in which deep learning is playing an increasingly significant role. Howev…
q-bio.QM2021★ 33 cited
Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces
Fabio Broccatelli, Richard Trager, Michael Reutlinger +2
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…