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Analytical Chemistry

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Theoretical and Computational Chemistry

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RANDOM FORESTS

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4 results in Keywords: RANDOM FORESTS

Theoretical and Computational Chemistry

Conformational Sampling for Transition State Searches on a Computational Budget

Qiyuan Zhao, Hsuan-Hao Hsu, Brett Savoie

Version 1 posted 10 December 2021

805

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1

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Theoretical and Computational Chemistry

Critical Assessment of Artificial Intelligence Methods for Prediction of hERG Channel Inhibition in the ‘Big Data’ Era

Vishal Babu Siramshetty, Dac-Trung Nguyen, Natalia J. Martinez, Anton Simeonov, Noel T. Southall, Alexey Zakharov

Version 1 posted 16 April 2020

784

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Theoretical and Computational Chemistry

Random Forest Machine Learning Models for Interpretable X-Ray Absorption Near-Edge Structure Spectrum-Property Relationships

Steven Torrisi, Matthew Carbone, Brian Rohr, Joseph H. Montoya, Yang Ha, Junko Yano, Santosh Suram, Linda Hung

Version 1 posted 20 February 2020

737

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Theoretical and Computational Chemistry

Which molecular properties determine the impact sensitivity of an explosive? A machine learning quantitative investigation of nitroaromatic explosives

Itamar Borges Jr, Júlio César Duarte, Romulo Dias da Rocha

Version 1 posted 15 November 2022

351

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