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A Machine-Learned "Chemical Intuition" to Overcome Spectroscopic Data Scarcity

Cailum M. K. Stienstra, Teun van Wieringen, Liam Hebert, Patrick Thomas, Kas J. Houthuijs, Giel Berden, Jos Oomens, Jonathan Martens, W. Scott Hopkins

Version 1 posted 10 December 2024

141

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Theoretical and Computational Chemistry

Working Paper

Neural Mulliken Analysis: Molecular Graphs from Density Matrices for QSPR on Raw Quantum-Chemical Data

Oleg Gromov

Version 1 posted 06 December 2024

127

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Theoretical and Computational Chemistry

Working Paper

Improving Drug-Induced Liver Injury Prediction Using Graph Neural Networks with Augmented Graph Features from Molecular Optimisation

Taeyeub Lee, Joram Posma

Version 1 posted 29 November 2024

128

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Analytical Chemistry

Working Paper

kGCN: A Graph-Based Deep Learning Framework for Chemical Structures

Ryosuke Kojima, Shoichi Ishida, Masateru Ohta, Hiroaki Iwata, Teruki Honma, Yasushi Okuno

Version 1 posted 19 February 2020

890

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Theoretical and Computational Chemistry

Working Paper

HEPOM: Using Graph Neural Networks for the accelerated predictions of Hydrolysis Free Energies in different pH conditions.

Rishabh D. Guha, Santiago Vargas, Evan Walter Clark Spotte-Smith, Alexander Rizzolo Epstein, Maxwell Venetos, Ryan Kingsbury, Mingjian Wen, Samuel Blau, Kristin A. Persson

Version 1 posted 28 November 2024

133

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Graph Neural Networks for Materials Chemistry

Victor Fung, Jiaxin Zhang, Eric Juarez, Bobby Sumpter

Version 2 posted 22 January 2021

1,226

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Jose Jimenez-Luna, Miha Skalic, Nils Weskamp, Gisbert Schneider

Version 1 posted 19 November 2020

1,199

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Theoretical and Computational Chemistry

Working Paper

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

Ali Raza, Arni Sturluson, Cory Simon, Xiaoli Fern

Version 1 posted 14 May 2020

861

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Biological and Medicinal Chemistry

Working Paper

Graph Neural Networks Bootstrapped for Synthetic Selection and Validation of Small Molecule Immunomodulators

Prageeth R. Wijewardhane, Krupal P. Jethava, Jonathan A Fine, Gaurav Chopra

Version 2 posted 18 October 2021

1,810

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Theoretical and Computational Chemistry

Working Paper

BonDNet: A Graph Neural Network for the Prediction of Bond Dissociation Energies for Charged Molecules

Mingjian Wen, Samuel Blau, Evan Spotte-Smith, Shyam Dwaraknath, Kristin Persson

Version 2 posted 23 September 2020

719

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Refine Search

66 results in Graph Neural Networks in Keywords: Graph Neural Networks

A Machine-Learned "Chemical Intuition" to Overcome Spectroscopic Data Scarcity

Neural Mulliken Analysis: Molecular Graphs from Density Matrices for QSPR on Raw Quantum-Chemical Data

Improving Drug-Induced Liver Injury Prediction Using Graph Neural Networks with Augmented Graph Features from Molecular Optimisation

kGCN: A Graph-Based Deep Learning Framework for Chemical Structures

HEPOM: Using Graph Neural Networks for the accelerated predictions of Hydrolysis Free Energies in different pH conditions.

Benchmarking Graph Neural Networks for Materials Chemistry

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

Graph Neural Networks Bootstrapped for Synthetic Selection and Validation of Small Molecule Immunomodulators

BonDNet: A Graph Neural Network for the Prediction of Bond Dissociation Energies for Charged Molecules

66 results in Keywords: Graph Neural Networks