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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

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

5,252

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2

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Theoretical and Computational Chemistry

Working Paper

Graph neural network for 3-dimensional structures including dihedral angles for molecular property prediction

Sri Abhirath Reddy Sangala, Shampa Raghunathan

Version 1 posted 13 November 2024

238

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Theoretical and Computational Chemistry

Working Paper

UMAP-clustering split for rigorous evaluation of AI models for virtual screening on cancer cell lines

Qianrong Guo, Saiveth Hernandez, Pedro Ballester

Version 1 posted 10 December 2024

103

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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

1,027

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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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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

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

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

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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Refine Search

14 results in Molecular Property Prediction in Keywords: Molecular Property Prediction

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

Chemprop: A Machine Learning Package for Chemical Property Prediction

Graph neural network for 3-dimensional structures including dihedral angles for molecular property prediction

UMAP-clustering split for rigorous evaluation of AI models for virtual screening on cancer cell lines

Molecular set representation learning

Self-Supervised Learning for Molecular Property Prediction

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

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

Analyzing the Accuracy of Critical Micelle Concentration Predictions using Deep Learning

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

14 results in Keywords: Molecular Property Prediction