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Benchmarking Accuracy and Generalizability of Four Graph Neural Networks
  Using Large In Vitro ADME Datasets from Different Chemical Spaces

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
ArXiv (abs)PDFHTML

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
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
MedImAI4CE
73
2
0
10 Oct 2024
PlayMolecule pKAce: Small Molecule Protonation through Equivariant
  Neural Networks
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
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
Molecule-Morphology Contrastive Pretraining for Transferable Molecular Representation
Cuong Q. Nguyen
Dante A. Pertusi
K. Branson
AI4CE
66
13
0
27 Apr 2023
1