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2002.10413
Cited By
Neural Message Passing on High Order Paths
24 February 2020
Daniel Flam-Shepherd
Tony C Wu
Pascal Friederich
Alán Aspuru-Guzik
GNN
AI4CE
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Papers citing
"Neural Message Passing on High Order Paths"
24 / 24 papers shown
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
324
74
0
09 May 2023
Graph neural networks for materials science and chemistry
Communications Materials (Commun. Mater.), 2022
Patrick Reiser
Marlen Neubert
André Eberhard
Luca Torresi
Chen Zhou
...
Houssam Metni
Clint van Hoesel
Henrik Schopmans
T. Sommer
Pascal Friederich
GNN
AI4CE
423
668
0
05 Aug 2022
Graph Neural Networks for Temperature-Dependent Activity Coefficient Prediction of Solutes in Ionic Liquids
Computers and Chemical Engineering (CCE), 2022
Jan G. Rittig
Karim Ben Hicham
Artur M. Schweidtmann
Manuel Dahmen
Alexander Mitsos
311
63
0
23 Jun 2022
Ordered Subgraph Aggregation Networks
Neural Information Processing Systems (NeurIPS), 2022
Chao Qian
Gaurav Rattan
Floris Geerts
Christopher Morris
Mathias Niepert
439
75
0
22 Jun 2022
Graph Machine Learning for Design of High-Octane Fuels
AIChE Journal (AIChE J.), 2022
Jan G. Rittig
Martin Ritzert
Artur M. Schweidtmann
Stefanie Winkler
Jana M. Weber
P. Morsch
K. Heufer
Martin Grohe
Alexander Mitsos
Manuel Dahmen
386
30
0
01 Jun 2022
A graph representation of molecular ensembles for polymer property prediction
Chemical Science (Chem. Sci.), 2022
Matteo Aldeghi
Connor W. Coley
AI4CE
326
78
0
17 May 2022
SpeqNets: Sparsity-aware Permutation-equivariant Graph Networks
International Conference on Machine Learning (ICML), 2022
Christopher Morris
Gaurav Rattan
Sandra Kiefer
Siamak Ravanbakhsh
397
46
0
25 Mar 2022
Scalable Fragment-Based 3D Molecular Design with Reinforcement Learning
Daniel Flam-Shepherd
A. Zhigalin
A. Aspuru‐Guzik
AI4CE
263
14
0
01 Feb 2022
Motif Graph Neural Network
IEEE Transactions on Neural Networks and Learning Systems (TNNLS), 2021
Xuexin Chen
Ruichu Cai
Yuan Fang
Ruibing Jin
Zijian Li
Zijian Li
183
30
0
30 Dec 2021
Keeping it Simple: Language Models can learn Complex Molecular Distributions
Nature Communications (Nat Commun), 2021
Daniel Flam-Shepherd
Kevin Zhu
A. Aspuru‐Guzik
417
181
0
06 Dec 2021
Image-Like Graph Representations for Improved Molecular Property Prediction
Toni Sagayaraj
Carsten Eickhoff
GNN
204
0
0
20 Nov 2021
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations
International Conference on Learning Representations (ICLR), 2021
Keir Adams
L. Pattanaik
Connor W. Coley
280
45
0
08 Oct 2021
Reconstruction for Powerful Graph Representations
Leonardo Cotta
Christopher Morris
Bruno Ribeiro
AI4CE
621
94
0
01 Oct 2021
GemNet: Universal Directional Graph Neural Networks for Molecules
Neural Information Processing Systems (NeurIPS), 2021
Johannes Klicpera
Florian Becker
Stephan Günnemann
AI4CE
1.2K
583
0
02 Jun 2021
Implementing graph neural networks with TensorFlow-Keras
Patrick Reiser
André Eberhard
Pascal Friederich
GNN
259
17
0
07 Mar 2021
Autobahn: Automorphism-based Graph Neural Nets
Neural Information Processing Systems (NeurIPS), 2021
Erik H. Thiede
Wenda Zhou
Risi Kondor
GNN
AI4CE
338
56
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
365
40
0
09 Dec 2020
Graph convolutions that can finally model local structure
Rémy Brossard
Oriel Frigo
David Dehaene
GNN
374
55
0
30 Nov 2020
Message Passing Networks for Molecules with Tetrahedral Chirality
L. Pattanaik
O. Ganea
Ian Coley
K. Jensen
W. Green
Connor W. Coley
GNN
334
27
0
24 Nov 2020
On Graph Neural Networks versus Graph-Augmented MLPs
International Conference on Learning Representations (ICLR), 2020
Lei Chen
Zhengdao Chen
Joan Bruna
361
49
0
28 Oct 2020
Distance-Geometric Graph Convolutional Network (DG-GCN) for Three-Dimensional (3D) Graphs
Daniel T. Chang
GNN
284
1
0
06 Jul 2020
Path Integral Based Convolution and Pooling for Graph Neural Networks
Zheng Ma
Junyu Xuan
Yu Guang Wang
Ming Li
Pietro Lio
GNN
195
65
0
29 Jun 2020
Improving Graph Neural Network Expressivity via Subgraph Isomorphism Counting
Giorgos Bouritsas
Fabrizio Frasca
Stefanos Zafeiriou
M. Bronstein
520
520
0
16 Jun 2020
SIGN: Scalable Inception Graph Neural Networks
Fabrizio Frasca
Emanuele Rossi
D. Eynard
B. Chamberlain
M. Bronstein
Federico Monti
GNN
561
453
0
23 Apr 2020
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