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Chemistry

Working Paper

Molecular Field Analysis Using Computational-Screening Data in Asymmetric N-Heterocyclic Carbene-Copper Catalysis toward Data-driven in silico Catalyst Optimization

Masakiyo Mukai, Kazunori Nagao, Shigeru Yamaguchi, Hirohisa Ohmiya

Version 1 posted 04 August 2021

488

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Chemistry

Working Paper

New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

Aditya Nandy, Chenru Duan, Conrad Goffinet, Heather Kulik

Version 1 posted 25 February 2022

456

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1

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Chemistry

Working Paper

Leveraging Neural Networks and Genetic Algorithms to Refine Electrode Properties in Redox Flow Batteries

Kevin Tenny, Richard Braatz, Yet- Ming Chiang, Fikile Brushett

Version 1 posted 25 January 2021

580

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Chemistry

Working Paper

Gaussian Process Regression (GPR) Method for the Prediction of Rate Coefficients of Gas-phase Reactions in Chemical Ionization Mass Spectrometry

MANJEET BHATIA

Version 1 posted 15 December 2022

316

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1

Citations

Chemistry

Review

Data-Driven Many-Body Potentials from Density Functional Theory for Aqueous Phase Chemistry

Etienne Palos, Saswata Dasgupta, Eleftherios Lambros, Francesco Paesani

Version 2 posted 02 January 2023

568

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Chemistry

Working Paper

Accurate determination of interfacial thermal resistance inside particle-laden composites based on high-throughput computation and machine learning

XIAOXIN LU, JIABIN HUANG, NAN CHENG, LINLIN REN, JIANBIN XU, JIBAO LU, RONG SUN

Version 1 posted 27 July 2022

212

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Chemistry

Working Paper

Feed Forward Neural Network for Predicting Enantioselectivity of the Asymmetric Negishi Reaction

Abbigayle Cuomo, Sebastian Ibarraran, Sanil Sreekumar, Haote Li, Jungmin Eun, Jan Paul Menzel, Pengpeng Zhang, Frederic Buono, Jeff Song, Robert Crabtree, Victor Batista, Timothy Newhouse

Version 1 posted 31 January 2023

393

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Computer Science

Working Paper

Biologically Feasible Generative Neural Network Architecture with Effective Concept Learning Capacity

Serge Dolgikh

Version 1 posted 13 December 2021

89

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Nutrition

Poster

Nutrix - Artificial Intelligence for Nutritionists

Jorge Crespo Alvarez, Bryan Ferreira Hernández, Sandra Sumalla Cano

Version 1 posted 01 December 2021

122

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Chemistry

Working Paper

Learning the laws of lithium-ion electrolyte transport using symbolic regression

Eibar Flores, Christian Wölke, Peng Yan, Martin Winter, Tejs Vegge, Isidora Cekic-Laskovic, Arghya Bhowmik

Version 1 posted 28 February 2022

524

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1

Citations

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1010 results in Machine learning in Keywords: Machine learning

Molecular Field Analysis Using Computational-Screening Data in Asymmetric N-Heterocyclic Carbene-Copper Catalysis toward Data-driven in silico Catalyst Optimization

New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

Leveraging Neural Networks and Genetic Algorithms to Refine Electrode Properties in Redox Flow Batteries

Gaussian Process Regression (GPR) Method for the Prediction of Rate Coefficients of Gas-phase Reactions in Chemical Ionization Mass Spectrometry

Data-Driven Many-Body Potentials from Density Functional Theory for Aqueous Phase Chemistry

Accurate determination of interfacial thermal resistance inside particle-laden composites based on high-throughput computation and machine learning

Feed Forward Neural Network for Predicting Enantioselectivity of the Asymmetric Negishi Reaction

Biologically Feasible Generative Neural Network Architecture with Effective Concept Learning Capacity

Nutrix - Artificial Intelligence for Nutritionists

Learning the laws of lithium-ion electrolyte transport using symbolic regression

1010 results in Keywords: Machine learning