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Theoretical and Computational Chemistry

Working Paper

BAND NN: A Deep Learning Framework For Energy Prediction and Geometry Optimization of Organic Small Molecules

Siddhartha Laghuvarapu, Yashaswi Pathak, U. Deva Priyakumar

Version 1 posted 06 September 2019

1,269

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Inorganic Chemistry

Working Paper

Cocrystal Prediction by Artificial Neural Networks

Jan-Joris Devogelaer, Hugo Meekes, Paul Tinnemans, Elias Vlieg, Rene de Gelder

Version 2 posted 24 June 2020

1,030

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Theoretical and Computational Chemistry

Working Paper

Developing Machine Learning Models for Ionic Conductivity of Imidazolium-Based Ionic Liquids

Pratik Dhakal, Jindal Shah

Version 1 posted 22 April 2021

488

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Enabled Capacitance Prediction for Carbon-Based Supercapacitors

Shan Zhu, Jiajun Li, Liying Ma, Chunnian He, Enzuo Liu, Fang He, Chunsheng Shi, Naiqin Zhao

Version 2 posted 07 May 2018

1,393

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

Punyaslok Pattnaik, Shampa Raghunathan, Tarun Kalluri, Prabhakar Bhimalapuram, C. V. Jawahar, U. Deva Priyakumar

Version 1 posted 08 May 2020

1,170

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Chemical Engineering and Industrial Chemistry

Working Paper

Optimizing Organic Electrosynthesis through Controlled Voltage Dosing and Artificial Intelligence

Daniela Blanco, Bryan Lee, Miguel Modestino

Version 1 posted 08 May 2019

535

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Theoretical and Computational Chemistry

Working Paper

Machine Learning of Atomic Forces from Quantum Mechanics: a Model Based on Pairwise Interatomic Forces

Ismaeel Ramzan, Linghan Kong, Richard Bryce, Neil Burton

Version 1 posted 20 April 2021

404

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Biological and Medicinal Chemistry

Review

Machine Learning in Chemistry

Muhammad Hanzla, Abdul Rehman Shinwari

Version 1 posted 27 March 2024

414

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Analytical Chemistry

Working Paper

Mineralogical Analysis of Solid Sample Flame Emission Spectra by Machine Learning

Adam Bernicky, Boyd Davis, Milen Kadiyski, Hans-Peter Loock

Version 1 posted 18 June 2024

87

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1

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Refine Search

9 results in Artificial neural network in Keywords: Artificial neural network

BAND NN: A Deep Learning Framework For Energy Prediction and Geometry Optimization of Organic Small Molecules

Cocrystal Prediction by Artificial Neural Networks

Developing Machine Learning Models for Ionic Conductivity of Imidazolium-Based Ionic Liquids

Machine Learning Enabled Capacitance Prediction for Carbon-Based Supercapacitors

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

Optimizing Organic Electrosynthesis through Controlled Voltage Dosing and Artificial Intelligence

Machine Learning of Atomic Forces from Quantum Mechanics: a Model Based on Pairwise Interatomic Forces

Machine Learning in Chemistry

Mineralogical Analysis of Solid Sample Flame Emission Spectra by Machine Learning

9 results in Keywords: Artificial neural network