SchNetPack 2.0: A neural network toolbox for atomistic machine learning

11 December 2022

Kristof T. Schütt

Stefaan S. P. Hessmann

Papers citing "SchNetPack 2.0: A neural network toolbox for atomistic machine learning"

36 / 36 papers shown

Title
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields Ilyes Batatia D. P. Kovács G. Simm Christoph Ortner Gábor Csányi 75 478 0 15 Jun 2022
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations Oliver T. Unke M. Stohr Stefan Ganscha Thomas Unterthiner Hartmut Maennel ... Daniel Ahlin M. Gastegger L. M. Sandonas A. Tkatchenko Klaus-Robert Muller AI4CE 65 18 0 17 May 2022
Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics Albert Musaelian Simon L. Batzner A. Johansson Lixin Sun Cameron J. Owen M. Kornbluth Boris Kozinsky 89 452 0 11 Apr 2022
Automatic Identification of Chemical Moieties Jonas Lederer M. Gastegger Kristof T. Schütt Michael C. Kampffmeyer Klaus-Robert Muller Oliver T. Unke 45 5 0 30 Mar 2022
Inverse design of 3d molecular structures with conditional generative neural networks Niklas W. A. Gebauer M. Gastegger Stefaan S. P. Hessmann Klaus-Robert Muller Kristof T. Schütt AI4CE 225 173 0 10 Sep 2021
SE(3)-equivariant prediction of molecular wavefunctions and electronic densities Oliver T. Unke Mihail Bogojeski M. Gastegger Mario Geiger Tess E. Smidt Klaus-Robert Muller 56 93 0 04 Jun 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 191 254 0 01 May 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 101 531 0 05 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 297 1,295 0 08 Jan 2021
TorchMD: A deep learning framework for molecular simulations Stefan Doerr Maciej Majewski Adria Pérez Andreas Krämer C. Clementi Frank Noe T. Giorgino Gianni De Fabritiis AI4CE 107 173 0 22 Dec 2020
Symmetry-Aware Actor-Critic for 3D Molecular Design G. Simm Robert Pinsler Gábor Csányi José Miguel Hernández-Lobato AI4CE 66 65 0 25 Nov 2020
Machine learning of solvent effects on molecular spectra and reactions M. Gastegger Kristof T. Schütt Klaus-Robert Muller AI4CE 45 61 0 28 Oct 2020
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 101 913 0 14 Oct 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 58 122 0 17 Sep 2020
Machine learning and excited-state molecular dynamics Julia Westermayr P. Marquetand AI4CE 43 56 0 28 May 2020
Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles M. Veit D. Wilkins Yang Yang R. DiStasio Michele Ceriotti 40 91 0 27 Mar 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 122 871 0 06 Mar 2020
Autonomous robotic nanofabrication with reinforcement learning Philipp Leinen Malte Esders Kristof T. Schütt C. Wagner K. Müller F. Tautz 39 53 0 27 Feb 2020
Machine learning for molecular simulation Frank Noé A. Tkatchenko K. Müller C. Clementi AI4CE 73 663 0 07 Nov 2019
Equivariant Flows: sampling configurations for multi-body systems with symmetric energies Jonas Köhler Leon Klein Frank Noé 73 91 0 02 Oct 2019
Deep neural network solution of the electronic Schrödinger equation J. Hermann Zeno Schätzle Frank Noé 202 456 0 16 Sep 2019
Ab-Initio Solution of the Many-Electron Schrödinger Equation with Deep Neural Networks David Pfau J. Spencer A. G. Matthews W. Foulkes 72 462 0 05 Sep 2019
Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctions Kristof T. Schütt M. Gastegger A. Tkatchenko K. Müller R. Maurer AI4CE 75 389 0 24 Jun 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 118 208 0 02 Jun 2019
Band gap prediction for large organic crystal structures with machine learning B. Olsthoorn R. Geilhufe S. Borysov A. Balatsky AI4CE 34 75 0 30 Oct 2018
3D Steerable CNNs: Learning Rotationally Equivariant Features in Volumetric Data Maurice Weiler Mario Geiger Max Welling Wouter Boomsma Taco S. Cohen 3DPC 97 504 0 06 Jul 2018
Constrained Graph Variational Autoencoders for Molecule Design Qi Liu Miltiadis Allamanis Marc Brockschmidt Alexander L. Gaunt BDL 73 455 0 23 May 2018
Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds Nathaniel Thomas Tess E. Smidt S. Kearnes Lusann Yang Li Li Kai Kohlhoff Patrick F. Riley 3DPC 83 970 0 22 Feb 2018
VAMPnets: Deep learning of molecular kinetics Andreas Mardt Luca Pasquali Hao Wu Frank Noé 60 545 0 16 Oct 2017
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 1,074 0 26 Jun 2017
Machine Learning Molecular Dynamics for the Simulation of Infrared Spectra M. Gastegger J. Behler P. Marquetand AI4CE 31 334 0 16 May 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 588 7,443 0 04 Apr 2017
By-passing the Kohn-Sham equations with machine learning Felix Brockherde Leslie Vogt Li Li M. Tuckerman K. Burke K. Müller AI4CE 64 606 0 09 Sep 2016
Gaussian Error Linear Units (GELUs) Dan Hendrycks Kevin Gimpel 169 5,001 0 27 Jun 2016
TensorFlow: Large-Scale Machine Learning on Heterogeneous Distributed Systems Martín Abadi Ashish Agarwal P. Barham E. Brevdo Zhiwen Chen ... Pete Warden Martin Wattenberg Martin Wicke Yuan Yu Xiaoqiang Zheng 269 11,152 0 14 Mar 2016
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning M. Rupp A. Tkatchenko K. Müller O. A. von Lilienfeld AI4CE 179 1,590 0 12 Sep 2011