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Theoretical and Computational Chemistry

Working Paper

Why Deep Models Often Cannot Beat Non-deep Counterparts on Molecular Property Prediction?

Jun Xia, Lecheng Zhang, Xiao Zhu, Stan Z. Li

Version 3 posted 03 July 2023

734

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2

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Physical Chemistry

Working Paper

Partial Density of States Representation for Accurate Deep Neural Network Predictions of X-ray Spectra

Clelia Middleton, Basile Curchod, Thomas Penfold

Version 1 posted 09 February 2024

165

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Energy

Working Paper

Theoretical and Experimental Study of the Distribution of Capacitive Times

Baptiste Py, Adeleke Maradesa, Francesco Ciucci

Version 1 posted 17 November 2023

218

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Theoretical and Computational Chemistry

Working Paper

Image2SMILES: Transformer-based Molecular Optical Recognition Engine

Ivan Khokhlov, Lev Krasnov, Maxim Fedorov, Sergey Sosnin

Version 1 posted 18 May 2021

947

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2

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Physical Chemistry

Working Paper

Predicting Phosphorescence Energies and Inferring Wavefunction Localization with Machine Learning

Andrew E. Sifain, Levi Lystrom, Richard A. Messerly, Justin Smith, Benjamin Nebgen, Kipton Barros, Sergei Tretiak, Nicholas Lubbers, Brendan J. Gifford

Version 3 posted 30 June 2021

675

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Theoretical and Computational Chemistry

Working Paper

Accurate, Affordable, and Generalisable Machine Learning Simulations of Transition Metal X-ray Absorption Spectra using the XANESNET Deep Neural Network

Conor Rankine, Thomas Penfold

Version 1 posted 03 February 2022

364

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Physical Chemistry

Working Paper

Harnessing Deep Neural Networks to Solve Inverse Problems in Quantum Dynamics: Machine-Learned Predictions of Time-Dependent Optimal Control Fields

Xian Wang, Anshuman Kumar, Christian Shelton, Bryan Wong

Version 1 posted 02 September 2020

386

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Theoretical and Computational Chemistry

Working Paper

A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra

Conor Rankine, Marwah Madkhali, Thomas Penfold

Version 1 posted 28 April 2020

563

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Refine Search

8 results in Deep neural networks in Keywords: Deep neural networks

Why Deep Models Often Cannot Beat Non-deep Counterparts on Molecular Property Prediction?

Partial Density of States Representation for Accurate Deep Neural Network Predictions of X-ray Spectra

Theoretical and Experimental Study of the Distribution of Capacitive Times

Image2SMILES: Transformer-based Molecular Optical Recognition Engine

Predicting Phosphorescence Energies and Inferring Wavefunction Localization with Machine Learning

Accurate, Affordable, and Generalisable Machine Learning Simulations of Transition Metal X-ray Absorption Spectra using the XANESNET Deep Neural Network

Harnessing Deep Neural Networks to Solve Inverse Problems in Quantum Dynamics: Machine-Learned Predictions of Time-Dependent Optimal Control Fields

A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra

8 results in Keywords: Deep neural networks