Fast and Uncertainty-Aware Directional Message Passing for
Non-Equilibrium Molecules

Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules

28 November 2020

Johannes Klicpera

Johannes T. Margraf

Stephan Günnemann

Papers citing "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules"

18 / 68 papers shown

Title
Graph Neural Networks Accelerated Molecular Dynamics Zijie Li Kazem Meidani Prakarsh Yadav A. Farimani GNN AI4CE 18 53 0 06 Dec 2021
Directional Message Passing on Molecular Graphs via Synthetic Coordinates Johannes Klicpera Chandan Yeshwanth Stephan Günnemann 42 35 0 08 Nov 2021
Geometric Transformer for End-to-End Molecule Properties Prediction Yoni Choukroun Lior Wolf AI4CE ViT 25 16 0 26 Oct 2021
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations Keir Adams L. Pattanaik Connor W. Coley 21 32 0 08 Oct 2021
3D Infomax improves GNNs for Molecular Property Prediction Hannes Stärk Dominique Beaini Gabriele Corso Prudencio Tossou Christian Dallago Stephan Günnemann Pietro Lió AI4CE 36 203 0 08 Oct 2021
Geometric and Physical Quantities Improve E(3) Equivariant Message Passing Johannes Brandstetter Rob D. Hesselink Elise van der Pol Erik J. Bekkers Max Welling 17 229 0 06 Oct 2021
Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs Fang Wu Dragomir R. Radev Huabin Xing ViT 36 54 0 04 Oct 2021
Heterogeneous relational message passing networks for molecular dynamics simulations Zun Wang Chong Wang Sibo Zhao Yong Xu Shaogang Hao Chang-Yu Hsieh B. Gu W. Duan 16 25 0 02 Sep 2021
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 34 287 0 26 Jul 2021
Rotation Invariant Graph Neural Networks using Spin Convolutions Muhammed Shuaibi Adeesh Kolluru Abhishek Das Aditya Grover Anuroop Sriram Zachary W. Ulissi C. L. Zitnick AI4CE 30 67 0 17 Jun 2021
Simple GNN Regularisation for 3D Molecular Property Prediction & Beyond Jonathan Godwin Michael Schaarschmidt Alex Gaunt Alvaro Sanchez-Gonzalez Yulia Rubanova Petar Velivcković J. Kirkpatrick Peter W. Battaglia 41 60 0 15 Jun 2021
GemNet: Universal Directional Graph Neural Networks for Molecules Johannes Klicpera Florian Becker Stephan Günnemann AI4CE 24 434 0 02 Jun 2021
Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting Stephan Thaler Julija Zavadlav 20 66 0 02 Jun 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 24 118 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 67 0 02 Mar 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 30 978 0 19 Feb 2021
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks Daniel Schwalbe-Koda Aik Rui Tan Rafael Gómez-Bombarelli AAML 31 60 0 27 Jan 2021
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 232 503 0 20 Oct 2020