Steven Kearnes

14 papers A* 1Journal 13

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	Comparing massively-multitask regression algorithms for drug discovery. J. Comput. Aided Mol. Des. 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
2024	J	`jnl`	Ordinal Confidence Level Assignments for Regression Model Predictions. J. Chem. Inf. Model. Steven Kearnes, Patrick Riley
2021	A*	`conf`	Towards understanding retrosynthesis by energy-based models. NeurIPS Ruoxi Sun, Hanjun Dai, Li Li, Steven Kearnes, Bo Dai
2020	J	`jnl`	Energy-based View of Retrosynthesis. CoRR Ruoxi Sun, Hanjun Dai, Li Li, Steven Kearnes, Bo Dai
2020	J	`jnl`	Machine learning on DNA-encoded libraries: A new paradigm for hit-finding. CoRR 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
2020	J	`jnl`	Pursuing a Prospective Perspective. CoRR Steven Kearnes
2019	J	`jnl`	Decoding Molecular Graph Embeddings with Reinforcement Learning. CoRR Steven Kearnes, Li Li, Patrick Riley
2018	J	`jnl`	Optimization of Molecules via Deep Reinforcement Learning. CoRR Zhenpeng Zhou, Steven Kearnes, Li Li, Richard N. Zare, Patrick Riley
2018	J	`jnl`	Tensor Field Networks: Rotation- and Translation-Equivariant Neural Networks for 3D Point Clouds. CoRR Nathaniel Thomas, Tess E. Smidt, Steven Kearnes, Lusann Yang, Li Li, Kai Kohlhoff, Patrick Riley
2016	J	`jnl`	Molecular Graph Convolutions: Moving Beyond Fingerprints. CoRR Steven Kearnes, Kevin McCloskey, Marc Berndl, Vijay S. Pande, Patrick Riley
2016	J	`jnl`	Molecular graph convolutions: moving beyond fingerprints. J. Comput. Aided Mol. Des. Steven Kearnes, Kevin McCloskey, Marc Berndl, Vijay S. Pande, Patrick Riley
2016	J	`jnl`	Osprey: Hyperparameter Optimization for Machine Learning. J. Open Source Softw. Robert T. McGibbon, Carlos X. Hernández, Matthew P. Harrigan, Steven Kearnes, Mohammad M. Sultan, Stanislaw Jastrzebski, Brooke E. Husic, Vijay S. Pande
2016	J	`jnl`	ROCS-derived features for virtual screening. J. Comput. Aided Mol. Des. Steven Kearnes, Vijay S. Pande
2015	J	`jnl`	Massively Multitask Networks for Drug Discovery. CoRR Bharath Ramsundar, Steven Kearnes, Patrick Riley, Dale Webster, David E. Konerding, Vijay S. Pande