Understanding covariate shift in model performance [version 3; referees: 2 approved]

by Georgia McGaughey, W. Patrick Walters, Brian Goldman
Published 2016-10-01

Reproducibility, reusability, and community efforts in artificial intelligence research

by Jürgen Bajorath, Connor W. Coley, Melissa R. Landon, W. Patrick Walters, Mingyue Zheng
Published 2021-12-01

Exploring the combinatorial explosion of amine–acid reaction space via graph editing

by Rui Zhang, Babak Mahjour, Andrew Outlaw, Andrew McGrath, Tim Hopper, Brian Kelley, W. Patrick Walters, Tim Cernak
Published 2024-02-01

Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria [version 2; referees: 3 approved]

by Sereina Riniker, Gregory A. Landrum, Floriane Montanari, Santiago D. Villalba, Julie Maier, Johanna M. Jansen, W. Patrick Walters, Anang A. Shelat
Published 2018-02-01

Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria [version 1; referees: 2 approved]

by Sereina Riniker, Gregory A. Landrum, Floriane Montanari, Santiago D. Villalba, Julie Maier, Johanna M. Jansen, W. Patrick Walters, Anang A. Shelat
Published 2017-07-01

Optimizing active learning for free energy calculations

by James Thompson, W Patrick Walters, Jianwen A Feng, Nicolas A Pabon, Hongcheng Xu, Brian B Goldman, Demetri Moustakas, Molly Schmidt, Forrest York
Published 2022-12-01

Corrigendum to “Optimizing active learning for free energy Calculations” [Artificial Intelligence in the Life Sciences, 2 (2022) 100050]

by James Thompson, W Patrick Walters, Jianwen A Feng, Nicolas A Pabon, Hongcheng Xu, Brian B Goldman, Demetri Moustakas, Molly Schmidt, Forrest York
Published 2023-12-01