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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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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

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

Amun Georg Hofmann, Asan Agibetov

Version 1 posted 07 December 2023

155

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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

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

398

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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

Citations

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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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

Citations

Theoretical and Computational Chemistry

Working Paper

Generative Pre-Training from Molecules

Sanjar Adilov

Version 1 posted 16 September 2021

1,435

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5

Citations

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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Refine Search

14 results in Molecular property prediction in Keywords: Molecular property prediction

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

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

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

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

Analyzing the Accuracy of Critical Micelle Concentration Predictions using Deep Learning

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

Explainable Uncertainty Quantifications for Deep Learning-Based Molecular Property Prediction

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

Generative Pre-Training from Molecules

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

14 results in Keywords: Molecular property prediction