A Universal Framework for Featurization of Atomistic Systems

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A Universal Framework for Featurization of Atomistic Systems

4 February 2021

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Papers citing "A Universal Framework for Featurization of Atomistic Systems"

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Title
Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials Viktor Zaverkin Johannes Kastner 65 69 0 15 Sep 2021
Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures Shuo-feng Zhang Yang Liu Lei Xie GNN 63 60 0 15 Nov 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 282 532 0 20 Oct 2020
Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties Zeren Shui George Karypis 58 63 0 26 Sep 2020
Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning Marcel F. Langer Alex Goessmann M. Rupp AI4CE 61 96 0 26 Mar 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 127 881 0 06 Mar 2020
Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground Christoph Schran J. Behler D. Marx 40 94 0 23 Aug 2019
Hierarchical modeling of molecular energies using a deep neural network Nicholas Lubbers Justin S. Smith K. Barros AI4CE BDL 75 271 0 29 Sep 2017
Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics Linfeng Zhang Jiequn Han Han Wang R. Car E. Weinan 67 1,156 0 30 Jul 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 1,086 0 26 Jun 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 598 7,488 0 04 Apr 2017
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning M. Rupp A. Tkatchenko K. Müller O. A. von Lilienfeld AI4CE 187 1,591 0 12 Sep 2011