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Theoretical and Computational Chemistry

Working Paper

Modelling local and general quantum mechanical properties with attention-based pooling

David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò

Version 1 posted 08 June 2023

260

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Theoretical and Computational Chemistry

Working Paper

Investigating the Reliability and Interpretability of Machine Learning Frameworks for Chemical Retrosynthesis

Friedrich Hastedt, Rowan M. Bailey, Klaus Hellgardt, Sophia N. Yaliraki, Ehecatl Antonio del Rio Chanona, Dongda Zhang

Version 3 posted 12 February 2024

1,300

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Physical Chemistry

Working Paper

Graphormer-IR: Graph Transformers Predict Experimental IR Spectra Using Highly Specialized Attention

Cailum Stienstra, Liam Hebert, Patrick Thomas, Alexander Haack, Jason Guo, Scott Hopkins

Version 2 posted 18 January 2024

885

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Theoretical and Computational Chemistry

Working Paper

Revealing the Impact of Aggregations in the Graph-based Molecular Machine Learning: Electrostatic Interaction versus Pooling Methods

Sanghoon Lee, Hyun Woo Kim

Version 1 posted 29 November 2024

135

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Chemical Engineering and Industrial Chemistry

Working Paper

Multi-fidelity graph neural networks for predicting toluene/water partition coefficients

Thomas Nevolianis, Jan Gerald Rittig, Alexander Mitsos, Kai Leonhard

Version 1 posted 08 August 2024

319

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Nanoscience

Working Paper

Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs

Eric Sivonxay, Lucas Attia, Evan Walter Clark Spotte-Smith, Benjamin Lengeling, Xiaojing Xia, Daniel Barter, Emory Chan, Samuel Blau

Version 1 posted 26 December 2024

281

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Theoretical and Computational Chemistry

Working Paper

Deep Learning Total Energies and Orbital Energies of Large Organic Molecules Using Hybridization of Molecular Fingerprints

Obaidur Rahaman, Alessio Gagliardi

Version 1 posted 30 June 2020

1,289

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Theoretical and Computational Chemistry

Working Paper

Generating Transition States of Isomerization Reactions with Deep Learning

Lagnajit Pattanaik, John Ingraham, Colin Grambow, William H. Green

Version 2 posted 18 May 2020

1,000

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Theoretical and Computational Chemistry

Working Paper

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò

Version 1 posted 14 November 2022

576

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Theoretical and Computational Chemistry

Working Paper

Bidirectional Graphormer for Reactivity Understanding: neural network trained to reaction atom-to-atom mapping task

Ramil Nugmanov, Natalia Dyubankova, Andrey Gedich, Joerg Kurt Wegner

Version 1 posted 21 March 2022

884

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Refine Search

43 results in Graph neural network in Keywords: Graph neural network

Modelling local and general quantum mechanical properties with attention-based pooling

Investigating the Reliability and Interpretability of Machine Learning Frameworks for Chemical Retrosynthesis

Graphormer-IR: Graph Transformers Predict Experimental IR Spectra Using Highly Specialized Attention

Revealing the Impact of Aggregations in the Graph-based Molecular Machine Learning: Electrostatic Interaction versus Pooling Methods

Multi-fidelity graph neural networks for predicting toluene/water partition coefficients

Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs

Deep Learning Total Energies and Orbital Energies of Large Organic Molecules Using Hybridization of Molecular Fingerprints

Generating Transition States of Isomerization Reactions with Deep Learning

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

Bidirectional Graphormer for Reactivity Understanding: neural network trained to reaction atom-to-atom mapping task

43 results in Keywords: Graph neural network