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Theoretical and Computational Chemistry

Working Paper

ACES-GNN: Can Graph Neural Network Learn to Explain Activity Cliffs?

Xu Chen, Dazhou Yu, Liang Zhao, Fang Liu

Version 1 posted 14 January 2025

85

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Theoretical and Computational Chemistry

Working Paper

A Comparative Study of Marginalized Graph Kernel and Message Passing Neural Network

Yan Xiang, Yu-Hang Tang, Guang Lin, Huai Sun

Version 2 posted 21 July 2021

738

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Theoretical and Computational Chemistry

Review

Deep learning for low-data drug discovery: hurdles and opportunities

Derek van Tilborg, Helena Brinkmann, Emanuele Criscuolo, Luke Rossen, Rıza Özçelik, Francesca Grisoni

Version 1 posted 25 January 2024

1,344

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3

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Theoretical and Computational Chemistry

Working Paper

Analyzing the Accuracy of Critical Micelle Concentration Predictions using Deep Learning

Alexander Moriarty, Takeshi Kobayashi, Matteo Salvalaglio, Panagiota Angeli, Alberto Striolo, Ian McRobbie

Version 3 posted 19 September 2023

421

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Theoretical and Computational Chemistry

Working Paper

Artificial Intelligence-Based Molecular Property Prediction of Photosensitizing Effects of Drugs

Amun Georg Hofmann, Asan Agibetov

Version 1 posted 07 December 2023

165

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Theoretical and Computational Chemistry

Working Paper

Chemprop: A Machine Learning Package for Chemical Property Prediction

Esther Heid, Kevin P. Greenman, Yunsie Chung, Shih-Cheng Li, David E. Graff, Florence H. Vermeire, Haoyang Wu, William H. Green, Charles J. McGill

Version 3 posted 06 December 2023

5,493

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3

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Biological and Medicinal Chemistry

Working Paper

Molecular set representation learning

Maria Boulougouri, Pierre Vandergheynst, Daniel Probst

Version 2 posted 15 March 2024

1,037

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Biological and Medicinal Chemistry

Working Paper

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

David Huang, Sauhaarda (Raunak) Chowdhuri, Andrew Li, Alex Li, Ayush Agrawal, Kameron Gano, Andy Zhu

Version 1 posted 20 October 2022

775

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2

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Theoretical and Computational Chemistry

Working Paper

Self-Supervised Learning for Molecular Property Prediction

Laurent Dillard

Version 1 posted 15 October 2021

1,170

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2

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Theoretical and Computational Chemistry

Working Paper

Active Learning for Small Molecule pKa Regression; a Long Way To Go

Paul Francoeur, Daniel Penaherrera, David Koes

Version 1 posted 20 May 2022

867

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15 results in molecular property prediction in Keywords: molecular property prediction

ACES-GNN: Can Graph Neural Network Learn to Explain Activity Cliffs?

A Comparative Study of Marginalized Graph Kernel and Message Passing Neural Network

Deep learning for low-data drug discovery: hurdles and opportunities

Analyzing the Accuracy of Critical Micelle Concentration Predictions using Deep Learning

Artificial Intelligence-Based Molecular Property Prediction of Photosensitizing Effects of Drugs

Chemprop: A Machine Learning Package for Chemical Property Prediction

Molecular set representation learning

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

Self-Supervised Learning for Molecular Property Prediction

Active Learning for Small Molecule pKa Regression; a Long Way To Go

15 results in Keywords: molecular property prediction