GemNet: Universal Directional Graph Neural Networks for Molecules

2 June 2021

Stephan Günnemann

Papers citing "GemNet: Universal Directional Graph Neural Networks for Molecules"

37 / 237 papers shown

Title
A Bird's-Eye Tutorial of Graph Attention Architectures Kaustubh D. Dhole Carl Yang 30 1 0 06 Jun 2022
Pre-training via Denoising for Molecular Property Prediction Sheheryar Zaidi Michael Schaarschmidt James Martens Hyunjik Kim Yee Whye Teh Alvaro Sanchez-Gonzalez Peter W. Battaglia Razvan Pascanu Jonathan Godwin DiffM AI4CE 22 121 0 31 May 2022
Graph-level Neural Networks: Current Progress and Future Directions Ge Zhang Jia Wu Jian Yang Shan Xue Wenbin Hu Chuan Zhou Hao Peng Quan.Z Sheng Charu C. Aggarwal GNN AI4CE 43 0 0 31 May 2022
Sampling-free Inference for Ab-Initio Potential Energy Surface Networks Nicholas Gao Stephan Günnemann DiffM 44 18 0 30 May 2022
So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems J. Frank Oliver T. Unke Klaus-Robert Muller 24 44 0 28 May 2022
Representing Polymers as Periodic Graphs with Learned Descriptors for Accurate Polymer Property Predictions Evan R. Antoniuk Peggy Li B. Kailkhura A. Hiszpanski 27 31 0 27 May 2022
Parallel and Distributed Graph Neural Networks: An In-Depth Concurrency Analysis Maciej Besta Torsten Hoefler GNN 34 56 0 19 May 2022
Discovering and Explaining the Representation Bottleneck of Graph Neural Networks from Multi-order Interactions Fang Wu Siyuan Li Lirong Wu Dragomir R. Radev Stan Z. Li 27 2 0 15 May 2022
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials Ilyes Batatia Simon L. Batzner D. P. Kovács Albert Musaelian G. Simm R. Drautz Christoph Ortner Boris Kozinsky Gábor Csányi 29 133 0 13 May 2022
REMuS-GNN: A Rotation-Equivariant Model for Simulating Continuum Dynamics Mario Lino Stati Fotiadis Anil A. Bharath C. Cantwell AI4CE 19 3 0 05 May 2022
FINETUNA: Fine-tuning Accelerated Molecular Simulations Joseph Musielewicz Xiaoxiao Wang Tian Tian Zachary W. Ulissi 19 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 30 13 0 21 Apr 2022
Generating 3D Molecules for Target Protein Binding Meng Liu Youzhi Luo Kanji Uchino Koji Maruhashi Shuiwang Ji 16 112 0 19 Apr 2022
DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations Fang Wu Stan Z. Li DiffM 29 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 24 424 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 36 66 0 06 Apr 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 31 86 0 28 Mar 2022
SpeqNets: Sparsity-aware Permutation-equivariant Graph Networks Christopher Morris Gaurav Rattan Sandra Kiefer Siamak Ravanbakhsh 50 40 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 33 27 0 18 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 13 217 0 11 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 29 14 0 06 Mar 2022
A Simple and Universal Rotation Equivariant Point-cloud Network Ben Finkelshtein Chaim Baskin Haggai Maron Nadav Dym 3DPC 32 13 0 02 Mar 2022
Scalable Fragment-Based 3D Molecular Design with Reinforcement Learning Daniel Flam-Shepherd A. Zhigalin A. Aspuru‐Guzik AI4CE 12 12 0 01 Feb 2022
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 212 232 0 12 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
Geometric Algebra Attention Networks for Small Point Clouds Matthew Spellings 3DPC 50 12 0 05 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 19 25 0 02 Sep 2021
GeoT: A Geometry-aware Transformer for Reliable Molecular Property Prediction and Chemically Interpretable Representation Learning Bumju Kwak J. Park Taewon Kang Jeonghee Jo Byunghan Lee Sungroh Yoon AI4CE 32 6 0 29 Jun 2021
Scalars are universal: Equivariant machine learning, structured like classical physics Soledad Villar D. Hogg Kate Storey-Fisher Weichi Yao Ben Blum-Smith PINN AI4CE 24 130 0 11 Jun 2021
High-Performance Large-Scale Image Recognition Without Normalization Andrew Brock Soham De Samuel L. Smith Karen Simonyan VLM 223 512 0 11 Feb 2021
Spherical Message Passing for 3D Graph Networks Yi Liu Limei Wang Meng Liu Xuan Zhang Bora Oztekin Shuiwang Ji GNN 22 197 0 09 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 215 1,240 0 08 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 232 504 0 20 Oct 2020
TeaNet: universal neural network interatomic potential inspired by iterative electronic relaxations So Takamoto S. Izumi Ju Li GNN 26 76 0 02 Dec 2019
A General Theory of Equivariant CNNs on Homogeneous Spaces Taco S. Cohen Mario Geiger Maurice Weiler MLT AI4CE 165 308 0 05 Nov 2018