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6 results in Keywords: Molecular Graph

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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Theoretical and Computational Chemistry

Working Paper

Nucleation Mechanisms and Speciation of Metal Oxide Clusters

Enric Petrus, Mireia Segado, Carles Bo

Version 1 posted 13 July 2020

338

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Theoretical and Computational Chemistry

Working Paper

Prediction of the Potential Energy Surface for polyatomic molecule with the Three-dimensional Special Euclidean Equivariant Transformer Network

Longchao Da, Lehao Yang, Shanyu Han, Hua Wei, Feng An

Version 1 posted 07 February 2024

252

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Theoretical and Computational Chemistry

Working Paper

Linear Graphlet Models for Accurate and Interpretable Cheminformatics

Michael Tynes, Michael G Taylor, Jan Janssen, Daniel J Burrill, Danny Perez, Ping Yang, Nicholas Lubbers

Version 2 posted 05 August 2024

572

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Theoretical and Computational Chemistry

Working Paper

Generalized kekulenes and clarenes as novel families of cycloarenes: structures, stability, and spectroscopic properties

Ke Du, Yang Wang

Version 1 posted 26 December 2023

236

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Theoretical and Computational Chemistry

Working Paper

L-MolGAN: An improved implicit generative model for large molecular graphs

Yutaka Tsujimoto, Satoru Hiwa, Yushi Nakamura, Yohei Oe, Tomoyuki Hiroyasu

Version 3 posted 17 May 2021

2,000

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6 results in Molecular Graph in Keywords: Molecular Graph

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

Nucleation Mechanisms and Speciation of Metal Oxide Clusters

Prediction of the Potential Energy Surface for polyatomic molecule with the Three-dimensional Special Euclidean Equivariant Transformer Network

Linear Graphlet Models for Accurate and Interpretable Cheminformatics

Generalized kekulenes and clarenes as novel families of cycloarenes: structures, stability, and spectroscopic properties

L-MolGAN: An improved implicit generative model for large molecular graphs

6 results in Keywords: Molecular Graph