Steven Kearnes

Computer Science · Physical Sciences

15h-index4.1kcitations34works3.32yr avg
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Research Topics

Computational Drug Discovery Methods(16), Machine Learning in Materials Science(11), Protein Structure and Dynamics(4), Chemical Synthesis and Analysis(4), Scientific Computing and Data Management(3)

Publications34 total

Comparing Massively-Multitask Regression Algorithms for Drug Discovery
2025Open Access
Comparing Massively-Multitask Regression Algorithms for Drug Discovery
2025Open Access
Comparing Massively-Multitask Regression Algorithms for Drug Discovery
2025Open Access
Ordinal Confidence Level Assignments for Regression Model Predictions
Journal of Chemical Information and Modeling·2024· 3 cited
A Target Class Ligandability Evaluation of WD40 Repeat-Containing Proteins
Journal of Medicinal Chemistry·2024· 17 citedOpen Access
A resource to enable chemical biology and drug discovery of WDR Proteins
2024Open Access
Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data
Journal of Chemical Information and Modeling·2023· 42 citedOpen Access
Defining Levels of Automated Chemical Design
Journal of Medicinal Chemistry·2022· 39 citedOpen Access
Towards understanding retrosynthesis by energy-based models
Neural Information Processing Systems·2021· 17 cited
The Open Reaction Database
Journal of the American Chemical Society·2021· 319 citedOpen Access
open-reaction-database/ord-data: v0.0.0
Zenodo (CERN European Organization for Nuclear Research)·2020Open Access
A Targeted Computational Screen of the SWEETLEAD Database Reveals FDA-Approved Compounds with Anti-Dengue Viral Activity
mBio·2020· 8 citedOpen Access
Energy-based View of Retrosynthesis
arXiv (Cornell University)·2020· 15 citedOpen Access
A targeted computational screen of the SWEETLEAD database reveals FDA-approved compounds with anti-dengue viral activity
2020Open Access
Artificial Intelligence in Drug Discovery: Into the Great Wide Open
Journal of Medicinal Chemistry·2020· 57 cited
Author Correction: Optimization of Molecules via Deep Reinforcement Learning
Scientific Reports·2020· 4 citedOpen Access
Machine Learning on DNA-Encoded Libraries: A New Paradigm for Hit Finding
Journal of Medicinal Chemistry·2020· 157 citedOpen Access
The Future Is Now: Artificial Intelligence in Drug Discovery
Journal of Medicinal Chemistry·2019· 7 cited
Decoding Molecular Graph Embeddings with Reinforcement Learning
arXiv (Cornell University)·2019· 30 citedOpen Access
Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds
arXiv (Cornell University)·2018· 562 citedOpen Access
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Frequent Co-authors

Patrick Riley(15), Vijay S. Pande(8), Robert T. McGibbon(7), Matthew P. Harrigan(7), Bharath Ramsundar(5), Brooke E. Husic(5), Justin Gilmer(4), Carlos X. Hernández(4), Connor W. Coley(3), Eric A. Sigel(3), John W. Cuozzo(3), Marie-Aude Guié(3), John P. Guilinger(3), Anthony D. Keefe(3), Christopher J. Mulhern(3), W. Patrick Walters(3), Mohammad M. Sultan(3), Stanisław Jastrzȩbski(3), Brian Goldman(3), Trevor J. Kramer(3)