Kearnes, Steven

Molecular graph convolutions: moving beyond fingerprints

Kearnes, S., McCloskey, K., Berndl, M., Pande, V., & Riley, P. (2016) · Journal of Computer-Aided Molecular Design

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 1,631

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

Thomas, N., Smidt, T., Kearnes, S., Yang, L., Li, L., Kohlhoff, K., & Riley, P. (2018) · arXiv

3D Shape Modeling and AnalysisNeural Networks and Applications

Cited by 1,303

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

Faber, F. A., Hutchison, L., Huang, B., Gilmer, J., Schoenholz, S. S., Dahl, G. E., Vinyals, O., Kearnes, S., Riley, P. F., & von Lilienfeld, O. A. (2017) · Journal of Chemical Theory and Computation

Machine Learning in Materials ScienceAdvanced Chemical Physics Studies

Cited by 651

A resource to enable chemical biology and drug discovery of WDR Proteins

Ackloo, S., Li, F., Szewczyk, M., Seitova, A., Loppnau, P., Zeng, H., Xu, J., Ahmad, S., Arnautova, Y. A., Baghaie, A., et al. (2024) · Journal of Medicinal Chemistry

Computational Drug Discovery MethodsProtein Degradation and Inhibitors

Cited by 24