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Biological and Medicinal Chemistry

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Molecular set representation learning

Maria Boulougouri, Pierre Vandergheynst, Daniel Probst

Version 2 posted 15 March 2024

1,027

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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

1,336

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3

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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

726

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Theoretical and Computational Chemistry

Working Paper

Generative Pre-Training from Molecules

Sanjar Adilov

Version 1 posted 16 September 2021

1,434

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5

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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

767

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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

1,168

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2

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Theoretical and Computational Chemistry

Working Paper

Explainable Uncertainty Quantifications for Deep Learning-Based Molecular Property Prediction

Chu-I Yang, Yi-Pei Li

Version 1 posted 12 September 2022

551

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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

397

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Theoretical and Computational Chemistry

Working Paper

Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules

Jun Xia, Chengshuai Zhao, Bozhen Hu, Zhangyang Gao, Cheng Tan, Yue Liu, Siyuan Li, Stan Z. Li

Version 1 posted 13 April 2023

1,197

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24

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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

861

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14 results in molecular property prediction in Keywords: molecular property prediction

Molecular set representation learning

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

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

Generative Pre-Training from Molecules

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

Self-Supervised Learning for Molecular Property Prediction

Explainable Uncertainty Quantifications for Deep Learning-Based Molecular Property Prediction

Analyzing the Accuracy of Critical Micelle Concentration Predictions using Deep Learning

Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules

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

14 results in Keywords: molecular property prediction