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Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces
27 November 2021
F. Broccatelli
Richard E Trager
M. Reutlinger
George Karypis
Mufei Li
GNN
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Papers citing
"Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces"
4 / 4 papers shown
Title
Pretraining Graph Transformers with Atom-in-a-Molecule Quantum Properties for Improved ADMET Modeling
Alessio Fallani
Ramil I. Nugmanov
Jose A. Arjona-Medina
Jörg Kurt Wegner
Alexandre Tkatchenko
Kostiantyn Chernichenko
MedIm
AI4CE
73
2
0
10 Oct 2024
PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks
Nikolai Schapin
Maciej Majewski
Mariona Torrens-Fontanals
Gianni De Fabritiis
42
1
0
15 Jul 2024
Machine Learning Small Molecule Properties in Drug Discovery
Nikolai Schapin
Maciej Majewski
Alejandro Varela-Rial
C. Arroniz
Gianni De Fabritiis
54
12
0
02 Aug 2023
Molecule-Morphology Contrastive Pretraining for Transferable Molecular Representation
Cuong Q. Nguyen
Dante A. Pertusi
K. Branson
AI4CE
66
13
0
27 Apr 2023
1