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2012.05716
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Utilising Graph Machine Learning within Drug Discovery and Development
9 December 2020
Thomas Gaudelet
Ben Day
Arian R. Jamasb
Jyothish Soman
Cristian Regep
Gertrude Liu
Jeremy B. R. Hayter
R. Vickers
Charlie Roberts
Jian Tang
D. Roblin
Tom L. Blundell
M. Bronstein
J. Taylor-King
AI4CE
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Papers citing
"Utilising Graph Machine Learning within Drug Discovery and Development"
22 / 22 papers shown
MetaGMT: Improving Actionable Interpretability of Graph Multilinear Networks via Meta-Learning Filtration
Rishabh Bhattacharya
Hari Shankar
Vaishnavi Shivkumar
Ponnurangam Kumaraguru
245
0
0
26 May 2025
Accurate and Scalable Estimation of Epistemic Uncertainty for Graph Neural Networks
Puja Trivedi
Mark Heimann
Rushil Anirudh
Danai Koutra
Jayaraman J. Thiagarajan
UQCV
411
8
0
07 Jan 2024
Tailoring Self-Attention for Graph via Rooted Subtrees
Neural Information Processing Systems (NeurIPS), 2023
Siyuan Huang
Yunchong Song
Jiayue Zhou
Zhouhan Lin
255
10
0
08 Oct 2023
Improving Link Prediction in Social Networks Using Local and Global Features: A Clustering-based Approach
Progress in Artificial Intelligence (PAI), 2021
S. Ghasemi
Ahmad Zarei
192
7
0
17 May 2023
GraphGANFed: A Federated Generative Framework for Graph-Structured Molecules Towards Efficient Drug Discovery
IEEE/ACM Transactions on Computational Biology & Bioinformatics (TCBB), 2023
Daniel Manu
Jingjing Yao
Wuji Liu
Xiang Sun
FedML
280
20
0
11 Apr 2023
GSplit: Scaling Graph Neural Network Training on Large Graphs via Split-Parallelism
Sandeep Polisetty
Juelin Liu
Kobi Falus
Yi R. Fung
Seung-Hwan Lim
Hui Guan
Marco Serafini
GNN
437
13
0
24 Mar 2023
Diffusing Graph Attention
Daniel Glickman
Eran Yahav
GNN
253
5
0
01 Mar 2023
A Generalization of ViT/MLP-Mixer to Graphs
International Conference on Machine Learning (ICML), 2022
Xiaoxin He
Bryan Hooi
T. Laurent
Adam Perold
Yann LeCun
Xavier Bresson
308
135
0
27 Dec 2022
Graph Anisotropic Diffusion
Ahmed A. A. Elhag
Gabriele Corso
Hannes Stärk
Michael M. Bronstein
DiffM
GNN
248
0
0
30 Apr 2022
Graph Neural Networks in Particle Physics: Implementations, Innovations, and Challenges
S. Thais
P. Calafiura
G. Chachamis
G. Dezoort
Javier Mauricio Duarte
S. Ganguly
Michael Kagan
D. Murnane
Mark S. Neubauer
K. Terao
PINN
AI4CE
369
40
0
23 Mar 2022
Graph Coloring with Physics-Inspired Graph Neural Networks
Physical Review Research (Phys. Rev. Res.), 2022
M. Schuetz
J. K. Brubaker
Z. Zhu
H. Katzgraber
AI4CE
197
57
0
03 Feb 2022
Implications of Topological Imbalance for Representation Learning on Biomedical Knowledge Graphs
Stephen Bonner
Ufuk Kirik
Ola Engkvist
Jian Tang
Carlo Luschi
197
25
0
13 Dec 2021
Graph Neural Networks with Learnable Structural and Positional Representations
Vijay Prakash Dwivedi
Anh Tuan Luu
T. Laurent
Yoshua Bengio
Xavier Bresson
GNN
739
451
0
15 Oct 2021
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design
Yi Zhang
AI4CE
317
7
0
10 Oct 2021
mGNN: Generalizing the Graph Neural Networks to the Multilayer Case
Marco Grassia
Manlio De Domenico
G. Mangioni
AI4CE
304
18
0
21 Sep 2021
Demystifying Drug Repurposing Domain Comprehension with Knowledge Graph Embedding
Biomedical Circuits and Systems Conference (BioCAS), 2021
Edoardo Ramalli
Alberto Parravicini
Guido Walter Di Donato
Mirko Salaris
C´eline Hudelot
M. Santambrogio
111
4
0
30 Aug 2021
PDE-GCN: Novel Architectures for Graph Neural Networks Motivated by Partial Differential Equations
Neural Information Processing Systems (NeurIPS), 2021
Moshe Eliasof
E. Haber
Eran Treister
GNN
AI4CE
385
152
0
04 Aug 2021
Combinatorial Optimization with Physics-Inspired Graph Neural Networks
M. Schuetz
J. K. Brubaker
H. Katzgraber
AI4CE
337
255
0
02 Jul 2021
Understanding the Performance of Knowledge Graph Embeddings in Drug Discovery
Artificial Intelligence in the Life Sciences (AILS), 2021
Stephen Bonner
Carlo Luschi
Cheng Ye
Rowan Swiers
Ola Engkvist
Charles Tapley Hoyt
William L. Hamilton
488
62
0
17 May 2021
Machine Learning Applications for Therapeutic Tasks with Genomics Data
Patterns (Patterns), 2021
Kexin Huang
Cao Xiao
Lucas Glass
C. Critchlow
G. Gibson
Jimeng Sun
LM&MA
VLM
SyDa
153
36
0
03 May 2021
A Review of Biomedical Datasets Relating to Drug Discovery: A Knowledge Graph Perspective
Stephen Bonner
Carlo Luschi
Cheng Ye
Rowan Swiers
Ola Engkvist
A. Bender
Charles Tapley Hoyt
William L. Hamilton
557
113
0
19 Feb 2021
Hyperbolic Graph Convolutional Neural Networks
Neural Information Processing Systems (NeurIPS), 2019
Ines Chami
Rex Ying
Christopher Ré
J. Leskovec
GNN
521
812
0
28 Oct 2019
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