SchNet: A continuous-filter convolutional neural network for modeling quantum interactions

26 June 2017

Kristof T. Schütt

Pieter-Jan Kindermans

Huziel Enoc Sauceda Felix

Papers citing "SchNet: A continuous-filter convolutional neural network for modeling quantum interactions"

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Title
Integrating Expert ODEs into Neural ODEs: Pharmacology and Disease Progression Zhaozhi Qian W. Zame L. Fleuren Paul Elbers M. Schaar OOD 19 53 0 05 Jun 2021
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Learning Gradient Fields for Molecular Conformation Generation Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 31 212 0 09 May 2021
DIG: A Turnkey Library for Diving into Graph Deep Learning Research Meng Liu Youzhi Luo Limei Wang Yaochen Xie Haonan Yuan ... Haoran Liu Cong Fu Bora Oztekin Xuan Zhang Shuiwang Ji GNN 24 119 0 23 Mar 2021
ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations Weihua Hu Muhammed Shuaibi Abhishek Das Siddharth Goyal Anuroop Sriram J. Leskovec Devi Parikh C. L. Zitnick GNN AI4CE 44 68 0 02 Mar 2021
Learning Neural Generative Dynamics for Molecular Conformation Generation Minkai Xu Shitong Luo Yoshua Bengio Jian-wei Peng Jian Tang AI4CE 19 115 0 20 Feb 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 30 979 0 19 Feb 2021
A Universal Framework for Featurization of Atomistic Systems Xiangyun Lei A. Medford AI4CE 21 19 0 04 Feb 2021
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 233 1,240 0 08 Jan 2021
Symmetry-adapted graph neural networks for constructing molecular dynamics force fields Zun Wang Chong Wang Sibo Zhao Shiqiao Du Yong Xu B. Gu W. Duan AI4CE 27 14 0 08 Jan 2021
Twin Neural Network Regression S. J. Wetzel Kevin Ryczko R. Melko Isaac Tamblyn UQCV 28 11 0 29 Dec 2020
LieTransformer: Equivariant self-attention for Lie Groups M. Hutchinson Charline Le Lan Sheheryar Zaidi Emilien Dupont Yee Whye Teh Hyunjik Kim 26 111 0 20 Dec 2020
Molecular machine learning with conformer ensembles Simon Axelrod Rafael Gómez-Bombarelli AI4CE 20 49 0 15 Dec 2020
Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery Zhengyang Wang Meng Liu Youzhi Luo Zhao Xu Yaochen Xie ... Lei Cai Q. Qi Zhuoning Yuan Tianbao Yang Shuiwang Ji 36 100 0 02 Dec 2020
Message Passing Networks for Molecules with Tetrahedral Chirality L. Pattanaik O. Ganea Ian Coley K. Jensen W. Green Connor W. Coley GNN 19 23 0 24 Nov 2020
Spherical convolutions on molecular graphs for protein model quality assessment Ilia Igashov Nikita Pavlichenko Sergei Grudinin 24 14 0 16 Nov 2020
Probabilistic Numeric Convolutional Neural Networks Marc Finzi Roberto Bondesan Max Welling BDL AI4TS 29 13 0 21 Oct 2020
The Open Catalyst 2020 (OC20) Dataset and Community Challenges L. Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi ... Brandon M. Wood Junwoong Yoon Devi Parikh C. L. Zitnick Zachary W. Ulissi 232 504 0 20 Oct 2020
End-to-End Differentiable Molecular Mechanics Force Field Construction Yuanqing Wang Josh Fass Benjamin Kaminow John E. Herr Dominic Rufa Ivy Zhang Iván Pulido Mike Henry J. Chodera 32 23 0 02 Oct 2020
Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties Zeren Shui George Karypis 29 62 0 26 Sep 2020
Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physics Li Li Stephan Hoyer Ryan Pederson Ruoxi Sun E. D. Cubuk Patrick F. Riley K. Burke AI4CE 35 120 0 17 Sep 2020
A community-powered search of machine learning strategy space to find NMR property prediction models Lars A. Bratholm W. Gerrard Brandon M. Anderson Shaojie Bai Sunghwan Choi ... A. Torrubia Devin Willmott C. Butts David R. Glowacki Kaggle participants 16 16 0 13 Aug 2020
DeePKS: a comprehensive data-driven approach towards chemically accurate density functional theory Yixiao Chen Linfeng Zhang Han Wang E. Weinan 11 72 0 01 Aug 2020
Second-Order Pooling for Graph Neural Networks Zhengyang Wang Shuiwang Ji GNN 19 80 0 20 Jul 2020
OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features Zhuoran Qiao Matthew Welborn Anima Anandkumar F. Manby Thomas F. Miller AI4CE 24 214 0 15 Jul 2020
ASGN: An Active Semi-supervised Graph Neural Network for Molecular Property Prediction Zhong Hao Chengqiang Lu Zheyuan Hu Hongya Wang Zhenya Huang Qi Liu Enhong Chen Cheekong Lee 27 136 0 07 Jul 2020
Improving neural network predictions of material properties with limited data using transfer learning Schuyler Krawczuk D. Venturi AI4CE 6 3 0 29 Jun 2020
Data-Driven Discovery of Molecular Photoswitches with Multioutput Gaussian Processes Ryan-Rhys Griffiths Jake L. Greenfield Aditya R. Thawani Arian R. Jamasb Henry B. Moss Anthony Bourached Penelope Jones William McCorkindale Alexander A. Aldrick Matthew J. Fuchter Alpha A. Lee 30 13 0 28 Jun 2020
Hierarchical Inter-Message Passing for Learning on Molecular Graphs Matthias Fey Jan-Gin Yuen F. Weichert GNN 39 86 0 22 Jun 2020
SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks F. Fuchs Daniel E. Worrall Volker Fischer Max Welling 3DPC 45 666 0 18 Jun 2020
Self-Supervised Graph Transformer on Large-Scale Molecular Data Yu Rong Yatao Bian Tingyang Xu Wei-yang Xie Ying Wei Wenbing Huang Junzhou Huang AI4CE 21 25 0 18 Jun 2020
Higher-Order Explanations of Graph Neural Networks via Relevant Walks Thomas Schnake Oliver Eberle Jonas Lederer Shinichi Nakajima Kristof T. Schütt Klaus-Robert Muller G. Montavon 34 215 0 05 Jun 2020
Non-Local Graph Neural Networks Meng Liu Zhengyang Wang Shuiwang Ji 24 161 0 29 May 2020
NENET: An Edge Learnable Network for Link Prediction in Scene Text M. Singh Sayan Banerjee S. Chaudhuri 21 1 0 25 May 2020
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation M. Gastegger A. McSloy M. Luya Kristof T. Schütt R. Maurer 16 46 0 11 May 2020
A Perspective on Deep Learning for Molecular Modeling and Simulations Jun Zhang Yao-Kun Lei Zhen Zhang Junhan Chang Maodong Li Xu Han Lijiang Yang Yuqing Yang Y. Gao AI4CE 37 8 0 25 Apr 2020
Autonomous discovery in the chemical sciences part II: Outlook Connor W. Coley Natalie S. Eyke K. Jensen 29 171 0 30 Mar 2020
Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning Marcel F. Langer Alex Goessmann M. Rupp AI4CE 23 92 0 26 Mar 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 57 848 0 06 Mar 2020
Differentiable Molecular Simulations for Control and Learning Wujie Wang Simon Axelrod Rafael Gómez-Bombarelli AI4CE 109 49 0 27 Feb 2020
Neural Message Passing on High Order Paths Daniel Flam-Shepherd Tony C Wu Pascal Friederich Alán Aspuru-Guzik GNN AI4CE 24 49 0 24 Feb 2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics G. Simm Robert Pinsler José Miguel Hernández-Lobato AI4CE 21 82 0 18 Feb 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 21 279 0 08 Feb 2020
Quaternion Equivariant Capsule Networks for 3D Point Clouds Yongheng Zhao Tolga Birdal J. E. Lenssen Emanuele Menegatti Leonidas J. Guibas Federico Tombari 3DPC 26 88 0 27 Dec 2019
Deep Density: circumventing the Kohn-Sham equations via symmetry preserving neural networks Leonardo Zepeda-Núnez Yixiao Chen Jiefu Zhang Weile Jia Linfeng Zhang Lin Lin 18 33 0 27 Nov 2019