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Theoretical and Computational Chemistry

Working Paper

Meta-Learning Initializations for Low-Resource Drug Discovery

Cuong Q. Nguyen, Constantine Kreatsoulas, Kim M. Branson

Version 1 posted 16 March 2020

772

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3

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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

1,622

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Theoretical and Computational Chemistry

Working Paper

Masked Graph Modeling for Molecule Generation

Omar Mahmood, Elman Mansimov, Richard Bonneau, Kyunghyun Cho

Version 3 posted 01 April 2021

1,006

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Theoretical and Computational Chemistry

Working Paper

A Graph Neural Network for Predicting Energy and Stability of Known and Hypothetical Crystal Structures

Shubham Pandey, Jiaxing Qu, Vladan Stevanovic, Peter St. John, Prashun Gorai

Version 1 posted 16 April 2021

895

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2

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Theoretical and Computational Chemistry

Working Paper

Graph-Based Approaches for Predicting Solvation Energy in Multiple Solvents: Open Datasets and Machine Learning Models

Logan Ward, Naveen Dandu, Ben Blaiszik, Badri Narayanan, Rajeev S. Assary, Paul C. Redfern, Ian Foster, Larry A. Curtiss

Version 1 posted 01 July 2021

598

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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

831

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Theoretical and Computational Chemistry

Working Paper

Graph Networks for Molecular Design

Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum

Version 1 posted 24 August 2020

2,445

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1

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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

866

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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

1,077

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2

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Theoretical and Computational Chemistry

Working Paper

Transfer Learning with Graph Neural Networks for Optoelectronic Properties of Conjugated Oligomers

Chee Kong Lee, Chengqiang Lu, Yue Yu, Qiming Sun, Chang-Yu Hsieh, Shengyu Zhang, Qi Liu, Liang Shi

Version 1 posted 16 November 2020

1,476

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Refine Search

53 results in Graph Neural Networks in Keywords: Graph Neural Networks

Meta-Learning Initializations for Low-Resource Drug Discovery

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

Masked Graph Modeling for Molecule Generation

A Graph Neural Network for Predicting Energy and Stability of Known and Hypothetical Crystal Structures

Graph-Based Approaches for Predicting Solvation Energy in Multiple Solvents: Open Datasets and Machine Learning Models

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

Graph Networks for Molecular Design

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

Benchmarking Graph Neural Networks for Materials Chemistry

Transfer Learning with Graph Neural Networks for Optoelectronic Properties of Conjugated Oligomers

53 results in Keywords: Graph Neural Networks