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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

Zhuoran Qiao
Feizhi Ding
Matthew Welborn
P. J. Bygrave
Daniel G. A. Smith
Anima Anandkumar
F. Manby
Thomas F. Miller
ArXiv (abs)PDFHTML

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
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
Directional Message Passing for Molecular Graphs
Johannes Klicpera
Janek Groß
Stephan Günnemann
127
881
0
06 Mar 2020
Cormorant: Covariant Molecular Neural Networks
Cormorant: Covariant Molecular Neural Networks
Brandon M. Anderson
Truong-Son Hy
Risi Kondor
106
425
0
06 Jun 2019
Strategies for Pre-training Graph Neural Networks
Strategies for Pre-training Graph Neural Networks
Weihua Hu
Bowen Liu
Joseph Gomes
Marinka Zitnik
Percy Liang
Vijay S. Pande
J. Leskovec
SSLAI4CE
118
1,416
0
29 May 2019
Analyzing Learned Molecular Representations for Property Prediction
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
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
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

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