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Theoretical and Computational Chemistry

Working Paper

Introduction to Machine Learning for Chemists: An Undergraduate Course Using Python Notebooks for Visualization, Data Processing, Data Analysis, and Data Modeling

Deborah Lafuente, Brenda Cohen, Guillermo Fiorini, Agustín García, Mauro Bringas, Ezequiel Morzan, Diego Onna

Version 1 posted 10 February 2021

2,934

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Theoretical and Computational Chemistry

Working Paper

Can Machine Learning Find Extraordinary Materials?

Steven Kauwe, Jake Graser, Ryan Murdock, Taylor Sparks

Version 1 posted 09 August 2019

1,753

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Theoretical and Computational Chemistry

Working Paper

Modeling Variance: A Variance-Motivated Approach to Molecular Prediction

na'il mitchell

Version 3 posted 20 November 2020

505

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Nanoscience

Working Paper

Selecting Machine Learning Models for Metallic Nanoparticles

Amanda Barnard, George Opletal

Version 1 posted 15 May 2020

638

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Theoretical and Computational Chemistry

Working Paper

Classification of Platinum Nanoparticle Catalysts using Machine Learning

Amanda J. Parker, George Opletal, Amanda Barnard

Version 1 posted 21 May 2020

656

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Theoretical and Computational Chemistry

Working Paper

Transformer-CNN: Fast and Reliable Tool for QSAR

Pavel Karpov, Guillaume Godin, Igor Tetko

Version 1 posted 21 October 2019

900

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Prediction of Chemical Reaction Yields using Deep Learning

Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond

Version 2 posted 12 October 2020

4,124

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Compositionally-Restricted Attention-Based Network for Materials Property Prediction

Anthony Wang, Steven Kauwe, Ryan Murdock, Taylor Sparks

Version 3 posted 25 March 2021

2,154

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Biological and Medicinal Chemistry

Working Paper

SIRT2i_Predictor: A machine learning-based tool to facilitate the discovery of novel SIRT2 inhibitors

Nemanja Djokovic, Minna Rahnasto-Rilla, Nikolaos Lougiakis, Maija Lahtela-Kakkonen, Katarina Nikolic

Version 1 posted 19 September 2022

176

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Chemical Engineering and Industrial Chemistry

Working Paper

Global Reactivity Models are Impactful in Industrial Synthesis Applications

Paulo Neves, Kelly McClure, Jonas Verhoeven, Natalia Dyubankova, Ramil Nugmanov, Andrey Gedich, Sairam Menon, zhicai Shi, Jörg Wegner

Version 2 posted 27 October 2022

1,263

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15 results in regression in Keywords: regression

Introduction to Machine Learning for Chemists: An Undergraduate Course Using Python Notebooks for Visualization, Data Processing, Data Analysis, and Data Modeling

Can Machine Learning Find Extraordinary Materials?

Modeling Variance: A Variance-Motivated Approach to Molecular Prediction

Selecting Machine Learning Models for Metallic Nanoparticles

Classification of Platinum Nanoparticle Catalysts using Machine Learning

Transformer-CNN: Fast and Reliable Tool for QSAR

Prediction of Chemical Reaction Yields using Deep Learning

Compositionally-Restricted Attention-Based Network for Materials Property Prediction

SIRT2i_Predictor: A machine learning-based tool to facilitate the discovery of novel SIRT2 inhibitors

Global Reactivity Models are Impactful in Industrial Synthesis Applications

15 results in Keywords: regression