Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression

17 July 2022

Papers citing "Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression"

4 / 4 papers shown

Title
Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process Jiace Sun Lixue Cheng Thomas F. Miller 34 3 0 20 Sep 2021
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects Oliver T. Unke Stefan Chmiela M. Gastegger Kristof T. Schütt H. E. Sauceda K. Müller 177 247 0 01 May 2021
Deep neural network solution of the electronic Schrödinger equation J. Hermann Zeno Schätzle Frank Noé 149 448 0 16 Sep 2019
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 222 1,780 0 02 Mar 2017