Search Results for author: Kevin McCloskey

Found 5 papers, 2 papers with code

Crystal Structure Search with Random Relaxations Using Graph Networks

no code implementations5 Dec 2020 Gowoon Cheon, Lusann Yang, Kevin McCloskey, Evan J. Reed, Ekin D. Cubuk

Materials design enables technologies critical to humanity, including combating climate change with solar cells and batteries.

Data Augmentation Domain Generalization

Using Attribution to Decode Dataset Bias in Neural Network Models for Chemistry

no code implementations27 Nov 2018 Kevin McCloskey, Ankur Taly, Federico Monti, Michael P. Brenner, Lucy Colwell

The dataset bias makes these models unreliable for accurately revealing information about the mechanisms of protein-ligand binding.

Molecular Graph Convolutions: Moving Beyond Fingerprints

2 code implementations2 Mar 2016 Steven Kearnes, Kevin McCloskey, Marc Berndl, Vijay Pande, Patrick Riley

Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications.

BIG-bench Machine Learning Drug Discovery +1

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