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Theoretical and Computational Chemistry

Working Paper

Inverse Design in Porous Materials Using Artificial Neural Networks

Baekjun Kim, Sangwon Lee, Jihan Kim

Version 1 posted 12 April 2019

1,241

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1

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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

1,249

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Theoretical and Computational Chemistry

Working Paper

Scikit-Mol brings cheminformatics to Scikit-Learn

Esben Jannik Bjerrum, Rafał Adam Bachorz, Adrien Bitton, Oh-hyeon Choung, Ya Chen, Carmen Esposito, Son Viet Ha, Andreas Poehlmann

Version 1 posted 06 December 2023

1,462

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6

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Analytical Chemistry

Working Paper

iMSminer: A Data Processing and Machine Learning Package for Imaging Mass Spectrometry

Yu Tin Lin, Haohui Bao, Troy Scoggins, Boone Prentice

Version 1 posted 25 June 2024

441

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Theoretical and Computational Chemistry

Working Paper

Performance metrics for tensorial learning: prediction of Li4Ti5O12 nuclear magnetic resonance observables at experimental accuracy

Angela F Harper, Simone S Köcher, Karsten Reuter, Christoph Scheurer

Version 1 posted 26 April 2024

249

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1

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Earth, Space, and Environmental Chemistry

Working Paper

An Artificial Intelligence Platform for Automated PFAS Subgroup Classification: A Discovery Tool for PFAS Screening

An Su, Yingying Cheng, Chengwei Zhang, Yun-Fang Yang, Yuan-Bin She, Krishna Rajan

Version 1 posted 16 August 2023

705

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Biological and Medicinal Chemistry

Working Paper

Learning on Compressed Molecular Representations

Jan Weinreich, Daniel Probst

Version 3 posted 07 February 2024

1,698

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Theoretical and Computational Chemistry

Working Paper

PathInHydro, a set of machine learning models to identify unbinding pathways of gas molecules in [NiFe] hydrogenases

Farzin Sohraby, Jing-Yao Guo, Ariane Nunes-Alves

Version 2 posted 16 December 2024

251

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Theoretical and Computational Chemistry

Working Paper

Transfer Learning Graph Representations of Molecules for pKa, 13C-NMR, and Solubility

Amer Marwan El Samman, Stefano De Castro, Brooke Morton, Stijn De Baerdemacker

Version 2 posted 22 December 2023

554

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Theoretical and Computational Chemistry

Working Paper

Developing Cheap but Useful Machine Learning based Models for Investigating High-Entropy Alloy Catalysts

Chenghan Sun, Rajat Goel, Ambarish Kulkarni

Version 1 posted 20 November 2023

331

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Refine Search

1105 results in machine learning in Keywords: machine learning

Inverse Design in Porous Materials Using Artificial Neural Networks

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

Scikit-Mol brings cheminformatics to Scikit-Learn

iMSminer: A Data Processing and Machine Learning Package for Imaging Mass Spectrometry

Performance metrics for tensorial learning: prediction of Li4Ti5O12 nuclear magnetic resonance observables at experimental accuracy

An Artificial Intelligence Platform for Automated PFAS Subgroup Classification: A Discovery Tool for PFAS Screening

Learning on Compressed Molecular Representations

PathInHydro, a set of machine learning models to identify unbinding pathways of gas molecules in [NiFe] hydrogenases

Transfer Learning Graph Representations of Molecules for pKa, 13C-NMR, and Solubility

Developing Cheap but Useful Machine Learning based Models for Investigating High-Entropy Alloy Catalysts

1105 results in Keywords: machine learning