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6 results in Keywords: decision trees

Theoretical and Computational Chemistry

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

Matthew S. Johnson, Hao-Wei Pang, Anna C. Doner, William H. Green, Judit Zador

Version 1 posted 27 September 2024

88

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Theoretical and Computational Chemistry

Accelerated Reactivity Mechanism and Interpretable Machine Learning Model of N-Sulfonylimines Towards Fast Multicomponent Reactions

Krupal P. Jethava, Jonathan A Fine, Yingqi Chen, Ahad Hossain, Gaurav Chopra

Version 1 posted 13 April 2020

755

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1

Citations

Theoretical and Computational Chemistry

Modeling Variance: A Variance-Motivated Approach to Molecular Prediction

Version 3 posted 20 November 2020

505

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Theoretical and Computational Chemistry

A Machine Learning Based Approach to Reaction Rate Estimation

Matthew S. Johnson, William H. Green

Version 2 posted 18 December 2023

1,281

Downloads

2

Citations

Resolving the Coverage Dependence of Surface Reaction Kinetics with Machine Learning and Automated Quantum Chemistry Workflows

Matthew S. Johnson, David H. Bross, Judit Zador

Version 1 posted 27 September 2024

64

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Analytical Chemistry

Nano Trees: Nanopore signal processing and sublevel fitting using Decision Trees

Deekshant Wadhwa, Philipp Mensing, James Harden, Paula Branco, Vincent Tabard-Cossa, Kyle Briggs

Version 1 posted 23 September 2024

123

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