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Theoretical and Computational Chemistry

Working Paper

Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes Using Artificial Neural Networks

Karun Kumar Rao, Yan Yao, Lars Grabow

Version 1 posted 07 May 2020

841

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Analytical Chemistry

Working Paper

A Rapid Dynamic Headspace Method for Authentication of Whiskies using Artificial Neural Networks

James Swift, Matthew Arran Turner, James Christopher Reynolds

Version 1 posted 14 February 2023

107

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Theoretical and Computational Chemistry

Working Paper

Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

Michael Taylor, Tzuhsiung Yang, Sean Lin, Aditya Nandy, Jon Paul Janet, Chenru Duan, Heather Kulik

Version 1 posted 21 February 2020

743

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Biological and Medicinal Chemistry

Working Paper

Natural Product Scores and Fingerprints Extracted from Artificial Neural Networks.

Janosch Menke, Joana Massa, Oliver Koch

Version 2 posted 26 July 2021

375

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Theoretical and Computational Chemistry

Working Paper

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition

Sabrina Jaeger, Simone Fulle, Samo Turk

Version 1 posted 23 October 2017

4,360

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2

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Catalysis

Working Paper

Kinetics-Constrained Neural Ordinary Differential Equations: Artificial Neural Network Models tailored for Small Data to boost Kinetic Model Development

Aleksandr Fedorov, Anna Perechodjuk, David Linke

Version 1 posted 15 May 2023

711

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Energy

Working Paper

A machine learning framework for remaining useful lifetime prediction of li-ion batteries using diverse neural networks

Junghwan Lee, Huanli Sun, Yongshan Liu, Xue Li

Version 2 posted 15 September 2023

152

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Theoretical and Computational Chemistry

Working Paper

Artificial Neural Network to Predict Structure-based Protein-protein Free Energy of Binding from Rosetta-calculated Properties

Matheus Ferraz, José Neto, Roberto Lins, Erico Teixeira

Version 1 posted 09 August 2022

686

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Chemical Engineering and Industrial Chemistry

Working Paper

Can a computer “learn” non-linear chromatography?: Experimental validation of physics-based deep neural networks for the simulation of chromatographic processes

Sai Gokul Subraveti, Zukui Li, Vinay Prasad, Arvind Rajendran

Version 2 posted 20 March 2023

275

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation

Aditya Nandy, Jiazhou Zhu, Jon Paul Janet, Chenru Duan, Rachel Getman, Heather Kulik

Version 1 posted 28 May 2019

800

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1

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12 results in Artificial neural networks in Keywords: Artificial neural networks

Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes Using Artificial Neural Networks

A Rapid Dynamic Headspace Method for Authentication of Whiskies using Artificial Neural Networks

Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

Natural Product Scores and Fingerprints Extracted from Artificial Neural Networks.

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition

Kinetics-Constrained Neural Ordinary Differential Equations: Artificial Neural Network Models tailored for Small Data to boost Kinetic Model Development

A machine learning framework for remaining useful lifetime prediction of li-ion batteries using diverse neural networks

Artificial Neural Network to Predict Structure-based Protein-protein Free Energy of Binding from Rosetta-calculated Properties

Can a computer “learn” non-linear chromatography?: Experimental validation of physics-based deep neural networks for the simulation of chromatographic processes

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation

12 results in Keywords: Artificial neural networks