Directional Message Passing for Molecular Graphs

6 March 2020

Stephan Günnemann

Papers citing "Directional Message Passing for Molecular Graphs"

50 / 450 papers shown

Title
REMuS-GNN: A Rotation-Equivariant Model for Simulating Continuum Dynamics Mario Lino Stati Fotiadis Anil A. Bharath C. Cantwell AI4CE 14 3 0 05 May 2022
Crystal Twins: Self-supervised Learning for Crystalline Material Property Prediction Rishikesh Magar Yuyang Wang Amir Barati Farimani 27 57 0 04 May 2022
FINETUNA: Fine-tuning Accelerated Molecular Simulations Joseph Musielewicz Xiaoxiao Wang Tian Tian Zachary W. Ulissi 17 32 0 02 May 2022
Simulate Time-integrated Coarse-grained Molecular Dynamics with Multi-Scale Graph Networks Xiang Fu T. Xie Nathan J. Rebello B. Olsen Tommi Jaakkola AI4CE 25 13 0 21 Apr 2022
Generating 3D Molecules for Target Protein Binding Meng Liu Youzhi Luo Kanji Uchino Koji Maruhashi Shuiwang Ji 14 112 0 19 Apr 2022
DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations Fang Wu Stan Z. Li DiffM 19 31 0 19 Apr 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 16 425 0 11 Apr 2022
GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets Johannes Gasteiger Muhammed Shuaibi Anuroop Sriram Stephan Günnemann Zachary W. Ulissi C. L. Zitnick Abhishek Das AI4TS MLAU 31 65 0 06 Apr 2022
Equivariant Diffusion for Molecule Generation in 3D Emiel Hoogeboom Victor Garcia Satorras Clément Vignac Max Welling DiffM 30 570 0 31 Mar 2022
Automatic Identification of Chemical Moieties Jonas Lederer M. Gastegger Kristof T. Schütt Michael C. Kampffmeyer Klaus-Robert Muller Oliver T. Unke 21 5 0 30 Mar 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 25 86 0 28 Mar 2022
Equivariant Point Cloud Analysis via Learning Orientations for Message Passing Shitong Luo Jiahan Li Jiaqi Guan Yufeng Su Chaoran Cheng Jian-wei Peng Jianzhu Ma 3DPC 19 34 0 28 Mar 2022
SpeqNets: Sparsity-aware Permutation-equivariant Graph Networks Christopher Morris Gaurav Rattan Sandra Kiefer Siamak Ravanbakhsh 42 39 0 25 Mar 2022
Towards Training Billion Parameter Graph Neural Networks for Atomic Simulations Anuroop Sriram Abhishek Das Brandon M. Wood Siddharth Goyal C. L. Zitnick AI4CE 25 27 0 18 Mar 2022
Graph Representation Learning with Individualization and Refinement Mohammed Haroon Dupty W. Lee 14 2 0 17 Mar 2022
Protein Representation Learning by Geometric Structure Pretraining Zuobai Zhang Minghao Xu Arian R. Jamasb Vijil Chenthamarakshan A. Lozano Payel Das Jian Tang SSL 11 217 0 11 Mar 2022
Non-equilibrium molecular geometries in graph neural networks Ali Raza E. Henle Xiaoli Z. Fern AI4CE 15 0 0 07 Mar 2022
Spin-Dependent Graph Neural Network Potential for Magnetic Materials Hongyu Yu Yang Zhong Liangliang Hong Changsong Xu W. Ren X. Gong Hongjun Xiang 21 14 0 06 Mar 2022
Equivariant Graph Attention Networks for Molecular Property Prediction Tuan Le Frank Noé Djork-Arné Clevert 13 21 0 20 Feb 2022
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast Yuyang Wang Rishikesh Magar Chen Liang A. Farimani 40 78 0 18 Feb 2022
Unsupervised Learning of Group Invariant and Equivariant Representations R. Winter Marco Bertolini Tuan Le Frank Noé Djork-Arné Clevert 23 40 0 15 Feb 2022
Differentially Private Graph Classification with GNNs Tamara T. Mueller Johannes C. Paetzold Chinmay Prabhakar Dmitrii Usynin Daniel Rueckert Georgios Kaissis 40 18 0 05 Feb 2022
TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials Philipp Thölke Gianni de Fabritiis AI4CE 27 184 0 05 Feb 2022
Multi-Task Learning as a Bargaining Game Aviv Navon Aviv Shamsian Idan Achituve Haggai Maron Kenji Kawaguchi Gal Chechik Ethan Fetaya 17 140 0 02 Feb 2022
MolNet: A Chemically Intuitive Graph Neural Network for Prediction of Molecular Properties Yeji Kim Yoonho Jeong Jihoo Kim E. Lee W. Kim I. Choi GNN 11 7 0 01 Feb 2022
Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks Zhaoning Yu Hongyang Gao 21 39 0 01 Feb 2022
Learning Physics-Consistent Particle Interactions Zhichao Han David S. Kammer Olga Fink 9 7 0 01 Feb 2022
Benchmarking Resource Usage for Efficient Distributed Deep Learning Nathan C. Frey Baolin Li Joseph McDonald Dan Zhao Michael Jones David Bestor Devesh Tiwari V. Gadepally S. Samsi 21 9 0 28 Jan 2022
Generative Coarse-Graining of Molecular Conformations Wujie Wang Minkai Xu Chen Cai Benjamin Kurt Miller Tess E. Smidt Yusu Wang Jian Tang Rafael Gómez-Bombarelli 19 34 0 28 Jan 2022
KerGNNs: Interpretable Graph Neural Networks with Graph Kernels Aosong Feng Chenyu You Shiqiang Wang Leandros Tassiulas GNN 13 78 0 03 Jan 2022
Two-level Graph Neural Network Xing Ai Chengyu Sun Zhihong Zhang Edwin R. Hancock 9 10 0 03 Jan 2022
Revisiting Transformation Invariant Geometric Deep Learning: Are Initial Representations All You Need? Ziwei Zhang Xin Eric Wang Zeyang Zhang Peng Cui Wenwu Zhu 3DPC 14 6 0 23 Dec 2021
Toward Explainable AI for Regression Models S. Letzgus Patrick Wagner Jonas Lederer Wojciech Samek Klaus-Robert Muller G. Montavon XAI 28 63 0 21 Dec 2021
Weisfeiler and Leman go Machine Learning: The Story so far Christopher Morris Y. Lipman Haggai Maron Bastian Alexander Rieck Nils M. Kriege Martin Grohe Matthias Fey Karsten M. Borgwardt GNN 35 110 0 18 Dec 2021
Meta Propagation Networks for Graph Few-shot Semi-supervised Learning Kaize Ding Jianling Wang James Caverlee Huan Liu SSL 14 41 0 18 Dec 2021
Graph Neural Networks Accelerated Molecular Dynamics Zijie Li Kazem Meidani Prakarsh Yadav A. Farimani GNN AI4CE 15 53 0 06 Dec 2021
Scalable Geometric Deep Learning on Molecular Graphs Nathan C. Frey S. Samsi Joseph McDonald Lin Li Connor W. Coley V. Gadepally GNN AI4CE 24 4 0 06 Dec 2021
Equivariant graph neural networks for fast electron density estimation of molecules, liquids, and solids Peter Bjørn Jørgensen Arghya Bhowmik 16 36 0 01 Dec 2021
AugLiChem: Data Augmentation Library of Chemical Structures for Machine Learning Rishikesh Magar Yuyang Wang Cooper Lorsung Chen Liang Hariharan Ramasubramanian Peiyuan Li A. Farimani 24 27 0 30 Nov 2021
Deep Molecular Representation Learning via Fusing Physical and Chemical Information Shuwen Yang Ziyao Li Guojie Song Lingsheng Cai AI4CE 35 28 0 28 Nov 2021
Sign Language Translation with Hierarchical Spatio-TemporalGraph Neural Network Jichao Kan Kun Hu M. Hagenbuchner A. Tsoi Bennamoun Zhiyong Wang SLR 13 35 0 14 Nov 2021
DropGNN: Random Dropouts Increase the Expressiveness of Graph Neural Networks Pál András Papp Karolis Martinkus Lukas Faber Roger Wattenhofer GNN 17 138 0 11 Nov 2021
LSP : Acceleration and Regularization of Graph Neural Networks via Locality Sensitive Pruning of Graphs Eitan Kosman J. Oren Dotan Di Castro 32 0 0 10 Nov 2021
Directional Message Passing on Molecular Graphs via Synthetic Coordinates Johannes Klicpera Chandan Yeshwanth Stephan Günnemann 35 35 0 08 Nov 2021
Learning on Random Balls is Sufficient for Estimating (Some) Graph Parameters Takanori Maehara Hoang NT 32 2 0 05 Nov 2021
SE(3) Equivariant Graph Neural Networks with Complete Local Frames Weitao Du He Zhang Yuanqi Du Qi Meng Wei-Neng Chen Bin Shao Tie-Yan Liu 48 79 0 26 Oct 2021
Geometric Transformer for End-to-End Molecule Properties Prediction Yoni Choukroun Lior Wolf AI4CE ViT 17 16 0 26 Oct 2021
Nested Graph Neural Networks Muhan Zhang Pan Li 19 163 0 25 Oct 2021
Capacity of Group-invariant Linear Readouts from Equivariant Representations: How Many Objects can be Linearly Classified Under All Possible Views? M. Farrell Blake Bordelon Shubhendu Trivedi C. Pehlevan 13 5 0 14 Oct 2021
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 212 230 0 12 Oct 2021