Periodic Graph Transformers for Crystal Material Property Prediction

23 September 2022

Papers citing "Periodic Graph Transformers for Crystal Material Property Prediction"

32 / 32 papers shown

Title
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models Daniel Levy Siba Smarak Panigrahi Sékou-Oumar Kaba Qiang Zhu Kin Long Kelvin Lee Mikhail Galkin Santiago Miret Siamak Ravanbakhsh 496 15 0 05 Feb 2025
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 128 23 0 01 Mar 2024
e3nn: Euclidean Neural Networks Mario Geiger Tess E. Smidt 75 182 0 18 Jul 2022
ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs Limei Wang Yi Liu Yu-Ching Lin Hao Liu Shuiwang Ji GNN 77 93 0 17 Jun 2022
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 240 247 0 12 Oct 2021
Learning Equivariant Energy Based Models with Equivariant Stein Variational Gradient Descent P. Jaini Lars Holdijk Max Welling 73 11 0 15 Jun 2021
GemNet: Universal Directional Graph Neural Networks for Molecules Johannes Klicpera Florian Becker Stephan Günnemann AI4CE 97 459 0 02 Jun 2021
How Attentive are Graph Attention Networks? Shaked Brody Uri Alon Eran Yahav GNN 119 1,079 0 30 May 2021
E(n) Equivariant Normalizing Flows Victor Garcia Satorras Emiel Hoogeboom F. Fuchs Ingmar Posner Max Welling BDL 79 177 0 19 May 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 75 121 0 23 Mar 2021
Spherical Message Passing for 3D Graph Networks Yi Liu Limei Wang Meng Liu Xuan Zhang Bora Oztekin Shuiwang Ji GNN 61 201 0 09 Feb 2021
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 230 199 0 01 Feb 2021
GraphEBM: Molecular Graph Generation with Energy-Based Models Meng Liu Keqiang Yan Bora Oztekin Shuiwang Ji 73 88 0 31 Jan 2021
CleftNet: Augmented Deep Learning for Synaptic Cleft Detection from Brain Electron Microscopy Yi Liu Shuiwang Ji 55 13 0 12 Jan 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 300 1,298 0 08 Jan 2021
Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery Zhengyang Wang Meng Liu Youzhi Luo Zhao Xu Yaochen Xie ... Lei Cai Q. Qi Zhuoning Yuan Tianbao Yang Shuiwang Ji 69 101 0 02 Dec 2020
Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules Johannes Klicpera Shankari Giri Johannes T. Margraf Stephan Günnemann 79 323 0 28 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 266 527 0 20 Oct 2020
Topology-Aware Graph Pooling Networks Hongyang Gao Yi Liu Shuiwang Ji 44 89 0 19 Oct 2020
Deep Learning of High-Order Interactions for Protein Interface Prediction Yi Liu Haonan Yuan Lei Cai Shuiwang Ji 49 56 0 18 Jul 2020
Towards Deeper Graph Neural Networks Meng Liu Hongyang Gao Shuiwang Ji GNN AI4CE 101 606 0 18 Jul 2020
SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks F. Fuchs Daniel E. Worrall Volker Fischer Max Welling 3DPC 153 692 0 18 Jun 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 124 875 0 06 Mar 2020
Predicting materials properties without crystal structure: Deep representation learning from stoichiometry Rhys E. A. Goodall A. Lee 40 258 0 01 Oct 2019
IRNet: A General Purpose Deep Residual Regression Framework for Materials Discovery Dipendra Jha Logan T. Ward Zijiang Yang C. Wolverton Ian Foster W. Liao A. Choudhary Ankit Agrawal PINN 36 43 0 07 Jul 2019
Universal Invariant and Equivariant Graph Neural Networks Nicolas Keriven Gabriel Peyré 189 292 0 13 May 2019
Graph U-Nets Hongyang Gao Shuiwang Ji AI4CE SSL SSeg GNN 129 1,090 0 11 May 2019
Graph Attention Networks Petar Velickovic Guillem Cucurull Arantxa Casanova Adriana Romero Pietro Lio Yoshua Bengio GNN 479 20,164 0 30 Oct 2017
Super-Convergence: Very Fast Training of Neural Networks Using Large Learning Rates L. Smith Nicholay Topin AI4CE 86 519 0 23 Aug 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 1,076 0 26 Jun 2017
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 337 1,827 0 02 Mar 2017
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 1.9K 150,115 0 22 Dec 2014