Steven M. Kearnes

Publication Activity (10 Years)

Years Active: 2014-2023
Publications (10 Years): 9

Top Topics

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

J. Open Source Softw.

Publications

Rocío Mercado, Steven M. Kearnes, Connor W. Coley
Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data. J. Chem. Inf. Model. 63 (14) (2023)
Kevin McCloskey, Eric A. Sigel, Steven M. Kearnes, Ling Xue, Xia Tian, Dennis Moccia, Diana Gikunju, Sana Bazzaz, Betty Chan, Matthew A. Clark, John W. Cuozzo, Marie-Aude Guié, John P. Guilinger, Christelle Huguet, Christopher D. Hupp, Anthony D. Keefe, Christopher J. Mulhern, Ying Zhang, Patrick F. Riley
Machine learning on DNA-encoded libraries: A new paradigm for hit-finding. CoRR (2020)
Steven M. Kearnes, Li Li, Patrick Riley
Decoding Molecular Graph Embeddings with Reinforcement Learning. CoRR (2019)
Zhenpeng Zhou, Steven M. Kearnes, Li Li, Richard N. Zare, Patrick Riley
Optimization of Molecules via Deep Reinforcement Learning. CoRR (2018)
Nathaniel Thomas, Tess Smidt, Steven M. Kearnes, Lusann Yang, Li Li, Kai Kohlhoff, Patrick Riley
Tensor Field Networks: Rotation- and Translation-Equivariant Neural Networks for 3D Point Clouds. CoRR (2018)
Steven M. Kearnes, Vijay S. Pande
ROCS-derived features for virtual screening. J. Comput. Aided Mol. Des. 30 (8) (2016)
Steven M. Kearnes, Kevin McCloskey, Marc Berndl, Vijay S. Pande, Patrick Riley
Molecular graph convolutions: moving beyond fingerprints. J. Comput. Aided Mol. Des. 30 (8) (2016)
Robert T. McGibbon, Carlos X. Hernández, Matthew P. Harrigan, Steven M. Kearnes, Mohammad M. Sultan, Stanislaw Jastrzebski, Brooke E. Husic, Vijay S. Pande
Osprey: Hyperparameter Optimization for Machine Learning. J. Open Source Softw. 1 (5) (2016)
Steven M. Kearnes, Kevin McCloskey, Marc Berndl, Vijay S. Pande, Patrick Riley
Molecular Graph Convolutions: Moving Beyond Fingerprints. CoRR (2016)
Bharath Ramsundar, Steven M. Kearnes, Patrick Riley, Dale Webster, David E. Konerding, Vijay S. Pande
Massively Multitask Networks for Drug Discovery. CoRR (2015)
Steven M. Kearnes, Imran S. Haque, Vijay S. Pande
SCISSORS: Practical Considerations. J. Chem. Inf. Model. 54 (1) (2014)