Steven Kearnes

According to our database, Steven Kearnes authored at least 15 papers between 2014 and 2026.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2026

Comparing massively-multitask regression algorithms for drug discovery.

Eric J. Martin, Xiang-Wei Zhu, Patrick Riley, Steven Kearnes, Ekaterina A. Sosnina, Li Tian, Chi-Ming Che, Zijian Wang, Ying Wei, Thomas M. Whitehead, Gareth John Conduit, Matthew D. Segall

J. Comput. Aided Mol. Des., December, 2026

2024

Ordinal Confidence Level Assignments for Regression Model Predictions.

Steven Kearnes, Patrick Riley

J. Chem. Inf. Model., 2024

2023

Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data.

Rocío Mercado, Steven M. Kearnes, Connor W. Coley

J. Chem. Inf. Model., July, 2023

2021

Towards understanding retrosynthesis by energy-based models.

Ruoxi Sun, Hanjun Dai, Li Li, Steven Kearnes, Bo Dai

Proceedings of the Advances in Neural Information Processing Systems 34: Annual Conference on Neural Information Processing Systems 2021, 2021

2020

Pursuing a Prospective Perspective.

Steven Kearnes

CoRR, 2020

Energy-based View of Retrosynthesis.

Ruoxi Sun, Hanjun Dai, Li Li, Steven Kearnes, Bo Dai

CoRR, 2020

Machine learning on DNA-encoded libraries: A new paradigm for hit-finding.

Kevin McCloskey, Eric A. Sigel, Steven 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

CoRR, 2020

2019

Decoding Molecular Graph Embeddings with Reinforcement Learning.

Steven Kearnes, Li Li, Patrick Riley

CoRR, 2019

2018

Optimization of Molecules via Deep Reinforcement Learning.

Zhenpeng Zhou, Steven Kearnes, Li Li, Richard N. Zare, Patrick Riley

CoRR, 2018

Tensor Field Networks: Rotation- and Translation-Equivariant Neural Networks for 3D Point Clouds.

Nathaniel Thomas, Tess E. Smidt, Steven Kearnes, Lusann Yang, Li Li, Kai Kohlhoff, Patrick Riley

CoRR, 2018

2016

Osprey: Hyperparameter Optimization for Machine Learning.

Robert T. McGibbon, Carlos X. Hernández, Matthew P. Harrigan, Steven Kearnes, Mohammad M. Sultan, Stanislaw Jastrzebski, Brooke E. Husic, Vijay S. Pande

J. Open Source Softw., 2016

ROCS-derived features for virtual screening.

Steven Kearnes, Vijay S. Pande

J. Comput. Aided Mol. Des., 2016

Molecular graph convolutions: moving beyond fingerprints.

Steven Kearnes, Kevin McCloskey, Marc Berndl, Vijay S. Pande, Patrick Riley

J. Comput. Aided Mol. Des., 2016

2015

Massively Multitask Networks for Drug Discovery.

Bharath Ramsundar, Steven Kearnes, Patrick Riley, Dale Webster, David E. Konerding, Vijay S. Pande

CoRR, 2015

2014

SCISSORS: Practical Considerations.

Steven M. Kearnes, Imran S. Haque, Vijay S. Pande

J. Chem. Inf. Model., 2014