Steven Kearnes

Molecular graph convolutions: moving beyond fingerprints

Steven Kearnes, Kevin McCloskey, Marc Berndl et al. · Journal of Computer-Aided Molecular Design · 2016 · 1.6K citations · Full text

Engineering, Graph Theory, Computational Biology +5

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error

Felix A. Faber, Luke A. D. Hutchison, Bing Huang et al. · Journal of Chemical Theory and Computation · 2017 · 672 citations

Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds

Nathaniel Thomas, Tess Smidt, Steven Kearnes et al. · arXiv (Cornell University) · 2018 · 562 citations · Full text

Geometric Learning, Convolutional Neural Network, Engineering +23

Massively Multitask Networks for Drug Discovery

Bharath Ramsundar, Steven Kearnes, Patrick Riley et al. · arXiv (Cornell University) · 2015 · 401 citations · Full text

Artificial Intelligence, Systems Biology, Engineering +13

The Open Reaction Database

Steven Kearnes, Michael Maser, Michael Wleklinski et al. · Journal of the American Chemical Society · 2021 · 318 citations · Full text

Reaction Prediction, Engineering, Machine Learning +18