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Theoretical and Computational Chemistry

Working Paper

Modeling LiF and FLiBe Molten Salts with Robust Neural Network Interatomic Potentials

Stephen T. Lam, Qing-Jie Li, Ronald Ballinger, Charles Forsberg, Ju Li

Version 2 posted 21 January 2021

559

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Earth, Space, and Environmental Chemistry

Working Paper

Improved Environmental Chemistry Property Prediction of Molecules with Graph Machine Learning

Shang Zhu, Bichlien H. Nguyen, Yingce Xia, Kali Frost, Shufang Xie, Venkatasubramanian Viswanathan, Jake A. Smith

Version 1 posted 05 June 2023

461

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Theoretical and Computational Chemistry

Working Paper

The AABBA Graph Kernel: Atom–Atom, Bond–Bond, and Bond–Atom Autocorrelations for Machine Learning

Lucía Morán-González, Jørn Eirik Betten, Hannes Kneiding, David Balcells

Version 2 posted 02 September 2024

523

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Theoretical and Computational Chemistry

Working Paper

Generation of conformational ensembles of small molecules via Surrogate Model-Assisted Molecular Dynamics

Juan Viguera Diez, Sara Romeo Atance, Ola Engkvist, Simon Olsson

Version 1 posted 24 November 2023

464

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2

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Chemical Engineering and Industrial Chemistry

Working Paper

Hybrid, Interpretable Machine Learning for Thermodynamic Property Estimation using Grammar2vec for Molecular Representation

Vipul Mann, Karoline Brito, Rafiqul Gani, Venkat Venkatasubramanian

Version 1 posted 18 April 2022

436

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Theoretical and Computational Chemistry

Working Paper

Exploring Deep Learning for Metalloporphyrins: Databases, Molecular Representations, and Model Architectures

An Su, Chengwei Zhang, Yuanbin She, Yun-Fang Yang

Version 2 posted 11 October 2022

319

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1

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Materials Chemistry

Working Paper

Grouped representation of interatomic distances as a similarity measure for crystal structures

Ruizhi Zhang, Sohan Seth, James Cumby

Version 1 posted 21 April 2022

267

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1

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Theoretical and Computational Chemistry

Working Paper

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

Matthew S. Johnson, Hao-Wei Pang, Anna C. Doner, William H. Green, Judit Zador

Version 1 posted 27 September 2024

40

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Theoretical and Computational Chemistry

Working Paper

Efficient Integration of Molecular Representation and Message-Passing Neural Networks for Predicting Small Molecule Drug-like Properties

Shreyas Bhat Brahmavar, Mrunmay Mohan Shelar, Revanth Harinarthini, Bandaru Hemanth Sai Krishna, Nahush Harihar Kumta, Ojas Wadhwani, Raviprasad Aduri

Version 1 posted 15 March 2024

149

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Physical Chemistry

Working Paper

The RMG Database for Chemical Property Prediction

Matthew S. Johnson, Xiaorui Dong, Alon Grinberg Dana, Yunsie Chung, David Farina, Ryan J. Gillis, Mengjie Liu, Nathan W. Yee, Katrin Blondal, Emily Mazeau, Colin Grambow, A. Mark Payne, Kevin Spiekermann, Hao-Wei Pang, C. Franklin Goldsmith, Richard H. West, William H. Green

Version 1 posted 22 July 2022

934

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1

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Refine Search

10 results in Property prediction in Keywords: Property prediction

Modeling LiF and FLiBe Molten Salts with Robust Neural Network Interatomic Potentials

Improved Environmental Chemistry Property Prediction of Molecules with Graph Machine Learning

The AABBA Graph Kernel: Atom–Atom, Bond–Bond, and Bond–Atom Autocorrelations for Machine Learning

Generation of conformational ensembles of small molecules via Surrogate Model-Assisted Molecular Dynamics

Hybrid, Interpretable Machine Learning for Thermodynamic Property Estimation using Grammar2vec for Molecular Representation

Exploring Deep Learning for Metalloporphyrins: Databases, Molecular Representations, and Model Architectures

Grouped representation of interatomic distances as a similarity measure for crystal structures

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

Efficient Integration of Molecular Representation and Message-Passing Neural Networks for Predicting Small Molecule Drug-like Properties

The RMG Database for Chemical Property Prediction

10 results in Keywords: Property prediction