OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted
Atomic-Orbital Features

OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features

15 July 2020

Matthew Welborn

Anima Anandkumar

Thomas F. Miller

Papers citing "OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features"

9 / 59 papers shown

Title
Informing Geometric Deep Learning with Electronic Interactions to Accelerate Quantum Chemistry Zhuoran Qiao Anders S. Christensen Matthew Welborn F. Manby Anima Anandkumar Thomas F. Miller 16 74 0 31 May 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 158 245 0 01 May 2021
Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective R. P. Joshi Neeraj Kumar 16 2 0 10 Feb 2021
Spherical Message Passing for 3D Graph Networks Yi Liu Limei Wang Meng Liu Xuan Zhang Bora Oztekin Shuiwang Ji GNN 22 197 0 09 Feb 2021
Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules Johannes Klicpera Shankari Giri Johannes T. Margraf Stephan Günnemann 9 313 0 28 Nov 2020
Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces Zhuoran Qiao Feizhi Ding Matthew Welborn P. J. Bygrave Daniel G. A. Smith Anima Anandkumar F. Manby Thomas F. Miller 28 7 0 05 Nov 2020
An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage C. L. Zitnick L. Chanussot Abhishek Das Siddharth Goyal Javier Heras-Domingo ... Kevin Tran Brandon M. Wood Junwoong Yoon Devi Parikh Zachary W. Ulissi 14 70 0 14 Oct 2020
Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning Marcel F. Langer Alex Goessmann M. Rupp AI4CE 15 92 0 26 Mar 2020
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 169 1,775 0 02 Mar 2017