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6 results in Keywords: molecular graph

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

571

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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

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

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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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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6 results in molecular graph in Keywords: molecular graph

Linear Graphlet Models for Accurate and Interpretable Cheminformatics

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

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

Nucleation Mechanisms and Speciation of Metal Oxide Clusters

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

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

6 results in Keywords: molecular graph