Neural Message Passing on High Order Paths

Neural Message Passing on High Order Paths

24 February 2020

Daniel Flam-Shepherd

Pascal Friederich

Alán Aspuru-Guzik

Papers citing "Neural Message Passing on High Order Paths"

13 / 13 papers shown

Title
Language models can generate molecules, materials, and protein binding sites directly in three dimensions as XYZ, CIF, and PDB files Daniel Flam-Shepherd Alán Aspuru-Guzik 22 51 0 09 May 2023
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 39 370 0 05 Aug 2022
A graph representation of molecular ensembles for polymer property prediction Matteo Aldeghi Connor W. Coley AI4CE 22 41 0 17 May 2022
SpeqNets: Sparsity-aware Permutation-equivariant Graph Networks Christopher Morris Gaurav Rattan Sandra Kiefer Siamak Ravanbakhsh 44 39 0 25 Mar 2022
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations Keir Adams L. Pattanaik Connor W. Coley 21 32 0 08 Oct 2021
Reconstruction for Powerful Graph Representations Leonardo Cotta Christopher Morris Bruno Ribeiro AI4CE 127 78 0 01 Oct 2021
GemNet: Universal Directional Graph Neural Networks for Molecules Johannes Klicpera Florian Becker Stephan Günnemann AI4CE 21 433 0 02 Jun 2021
Autobahn: Automorphism-based Graph Neural Nets Erik H. Thiede Wenda Zhou Risi Kondor GNN AI4CE 23 48 0 02 Mar 2021
Utilising Graph Machine Learning within Drug Discovery and Development Thomas Gaudelet Ben Day Arian R. Jamasb Jyothish Soman Cristian Regep ... Jian Tang D. Roblin Tom L. Blundell M. Bronstein J. Taylor-King AI4CE 24 36 0 09 Dec 2020
Message Passing Networks for Molecules with Tetrahedral Chirality L. Pattanaik O. Ganea Ian Coley K. Jensen W. Green Connor W. Coley GNN 19 23 0 24 Nov 2020
Improving Graph Neural Network Expressivity via Subgraph Isomorphism Counting Giorgos Bouritsas Fabrizio Frasca S. Zafeiriou M. Bronstein 46 423 0 16 Jun 2020
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 172 1,775 0 02 Mar 2017
Interaction Networks for Learning about Objects, Relations and Physics Peter W. Battaglia Razvan Pascanu Matthew Lai Danilo Jimenez Rezende Koray Kavukcuoglu AI4CE OCL PINN GNN 278 1,400 0 01 Dec 2016