1.7k citations · 4.1k across the 11 of their papers we have counts for
Showing 2016Show all
3 papers · 1 filter
stat.ML2016★ 42 cited
Modeling Industrial ADMET Data with Multitask Networks
Steven Kearnes, Brian Goldman, Vijay Pande
Deep learning methods such as multitask neural networks have recently been applied to ligand-based virtual screening and other drug discovery applications. Using a set of industria…
stat.ML2016★ 32 cited
ROCS-Derived Features for Virtual Screening
Steven Kearnes, Vijay Pande
Rapid overlay of chemical structures (ROCS) is a standard tool for the calculation of 3D shape and chemical ("color") similarity. ROCS uses unweighted sums to combine many aspects…
stat.ML2016★ 1.7k cited
Molecular Graph Convolutions: Moving Beyond Fingerprints
Steven Kearnes, Kevin McCloskey, Marc Berndl +2
Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representati…