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Graph neural networks for materials science and chemistry

Graph neural networks for materials science and chemistry

5 August 2022
Patrick Reiser
Marlen Neubert
André Eberhard
Luca Torresi
Chen Zhou
Chen Shao
Houssam Metni
Clint van Hoesel
Henrik Schopmans
T. Sommer
Pascal Friederich
    GNN
    AI4CE
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Papers citing "Graph neural networks for materials science and chemistry"

6 / 106 papers shown
Title
Coarse Graining Molecular Dynamics with Graph Neural Networks
Coarse Graining Molecular Dynamics with Graph Neural Networks
B. Husic
N. Charron
Dominik Lemm
Jiang Wang
Adria Pérez
...
Yaoyi Chen
Simon Olsson
Gianni de Fabritiis
Frank Noé
C. Clementi
AI4CE
29
156
0
22 Jul 2020
Graph Convolutional Policy Network for Goal-Directed Molecular Graph
  Generation
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation
Jiaxuan You
Bowen Liu
Rex Ying
Vijay S. Pande
J. Leskovec
GNN
184
878
0
07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation
Junction Tree Variational Autoencoder for Molecular Graph Generation
Wengong Jin
Regina Barzilay
Tommi Jaakkola
219
1,329
0
12 Feb 2018
MoleculeNet: A Benchmark for Molecular Machine Learning
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
159
1,748
0
02 Mar 2017
Geometric deep learning on graphs and manifolds using mixture model CNNs
Geometric deep learning on graphs and manifolds using mixture model CNNs
Federico Monti
Davide Boscaini
Jonathan Masci
Emanuele Rodolà
Jan Svoboda
M. Bronstein
GNN
234
1,801
0
25 Nov 2016
Geometric deep learning: going beyond Euclidean data
Geometric deep learning: going beyond Euclidean data
M. Bronstein
Joan Bruna
Yann LeCun
Arthur Szlam
P. Vandergheynst
GNN
231
3,202
0
24 Nov 2016
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