Multi-task learning for electronic structure to predict and explore
molecular potential energy surfaces

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Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces

5 November 2020

Matthew Welborn

Daniel G. A. Smith

Anima Anandkumar

Thomas F. Miller

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Papers citing "Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces"

7 / 7 papers shown

Title
OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features Zhuoran Qiao Matthew Welborn Anima Anandkumar F. Manby Thomas F. Miller AI4CE 75 218 0 15 Jul 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 127 881 0 06 Mar 2020
Cormorant: Covariant Molecular Neural Networks Brandon M. Anderson Truong-Son Hy Risi Kondor 108 425 0 06 Jun 2019
Strategies for Pre-training Graph Neural Networks Weihua Hu Bowen Liu Joseph Gomes Marinka Zitnik Percy Liang Vijay S. Pande J. Leskovec SSL AI4CE 118 1,416 0 29 May 2019
Analyzing Learned Molecular Representations for Property Prediction Kevin Kaichuang Yang Kyle Swanson Wengong Jin Connor W. Coley Philipp Eiden ... Andrew Palmer Volker Settels Tommi Jaakkola K. Jensen Regina Barzilay 109 1,323 0 02 Apr 2019
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions Kristof T. Schütt Pieter-Jan Kindermans Huziel Enoc Sauceda Felix Stefan Chmiela A. Tkatchenko K. Müller 155 1,087 0 26 Jun 2017
Accurate, Large Minibatch SGD: Training ImageNet in 1 Hour Priya Goyal Piotr Dollár Ross B. Girshick P. Noordhuis Lukasz Wesolowski Aapo Kyrola Andrew Tulloch Yangqing Jia Kaiming He 3DH 128 3,685 0 08 Jun 2017