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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

840

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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

533

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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

1,133

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Generative Pre-Training from Molecules

Sanjar Adilov

Version 1 posted 16 September 2021

1,329

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5

Citations

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

1,000

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24

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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

358

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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

705

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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

4,746

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2

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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

1,296

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3

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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

734

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2

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Refine Search

12 results in Molecular property prediction in Keywords: Molecular property prediction

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

Explainable Uncertainty Quantifications for Deep Learning-Based Molecular Property Prediction

Self-Supervised Learning for Molecular Property Prediction

Generative Pre-Training from Molecules

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

Analyzing the Accuracy of Critical Micelle Concentration Predictions using Deep Learning

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

Chemprop: A Machine Learning Package for Chemical Property Prediction

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

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

12 results in Keywords: Molecular property prediction