Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space

21 April 2022

Papers citing "Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space"

15 / 15 papers shown

Title
Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process Jiace Sun Lixue Cheng Thomas F. Miller 59 3 0 20 Sep 2021
OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features Zhuoran Qiao Matthew Welborn Anima Anandkumar F. Manby Thomas F. Miller AI4CE 70 217 0 15 Jul 2020
Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles M. Veit D. Wilkins Yang Yang R. DiStasio Michele Ceriotti 42 91 0 27 Mar 2020
Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning Lixue Cheng Nikola B. Kovachki Matthew Welborn Thomas F. Miller 49 45 0 04 Sep 2019
A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules Lixue Cheng Matthew Welborn Anders S. Christensen Thomas F. Miller 46 94 0 10 Jan 2019
Deep Reinforcement Learning for De-Novo Drug Design Mariya Popova Olexandr Isayev Alexander Tropsha 88 1,031 0 29 Nov 2017
Hierarchical modeling of molecular energies using a deep neural network Nicholas Lubbers Justin S. Smith K. Barros AI4CE BDL 72 271 0 29 Sep 2017
Learning to Plan Chemical Syntheses Marwin H. S. Segler Mike Preuss M. Waller 89 1,373 0 14 Aug 2017
Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics Linfeng Zhang Jiequn Han Han Wang R. Car E. Weinan 67 1,149 0 30 Jul 2017
Machine Learning Molecular Dynamics for the Simulation of Infrared Spectra M. Gastegger J. Behler P. Marquetand AI4CE 31 338 0 16 May 2017
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 337 1,827 0 02 Mar 2017
By-passing the Kohn-Sham equations with machine learning Felix Brockherde Leslie Vogt Li Li M. Tuckerman K. Burke K. Müller AI4CE 67 606 0 09 Sep 2016
Neural networks for the prediction organic chemistry reactions Jennifer N. Wei David Duvenaud Alán Aspuru-Guzik 43 353 0 22 Aug 2016
Molecular Graph Convolutions: Moving Beyond Fingerprints S. Kearnes Kevin McCloskey Marc Berndl Vijay S. Pande Patrick F. Riley GNN 151 1,449 0 02 Mar 2016
A Fast Incremental Gaussian Mixture Model R. Pinto P. Engel 61 67 0 14 Jun 2015