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Physical Chemistry

Working Paper

Machine Learning Transition Temperatures from 2D Structure

Andrew Sifain, Samuel Yalkowsky, Betsy Rice, Brian Barnes

Version 3 posted 20 November 2020

1,231

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Analytical Chemistry

Working Paper

High-Resolution Atomic Absorption Spectrometry Combined with Machine Learning Data Processing for Isotope Amount Ratio Analysis of Lithium

Alexander Winckelmann, Sascha Nowak, Silke Richter, Sebastian Recknagel, Jens Riedel, Jochen Vogl, Ulrich Panne, Carlos Abad

Version 1 posted 18 January 2021

621

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Materials Science

Working Paper

Machine Learning Assisted Synthesis of Metal-Organic Nanocapsules

Yunchao xie, Chen Zhang, Xiangquan Hu, Chi Zhang, Steven P. Kelley, Jerry L. Atwood, Jian Lin

Version 1 posted 29 October 2019

848

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Theoretical and Computational Chemistry

Working Paper

PASSer: Prediction of Allosteric Sites Server

Hao Tian, Xi Jiang, Peng Tao

Version 2 posted 16 December 2020

529

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Biological and Medicinal Chemistry

Working Paper

Protein pKa prediction by tree-based machine learning

Ada Y. Chen, Juyong Lee, Ana Damjanovic, Bernard R. Brooks

Version 1 posted 14 December 2021

684

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Theoretical and Computational Chemistry

Working Paper

Improving Density Functional Prediction of Molecular Thermochemical Properties with a Machine-Learning-Corrected Generalized Gradient Approximation

Jingchun Wang, DaDi Zhang, Rui-Xue Xu, ChiYung Yam, GuanHua Chen, Xiao Zheng

Version 1 posted 17 May 2021

425

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Biological and Medicinal Chemistry

Working Paper

Accurate Prediction of B-form/A-form DNA Conformation Propensity from Primary Sequence: A Machine Learning and Free energy Handshake

Abhijit Gupta, Mandar Kulkarni, Arnab Mukherjee

Version 3 posted 30 November 2020

865

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Theoretical and Computational Chemistry

Working Paper

Holistic Prediction of pKa in Diverse Solvents Based on Machine Learning Approach

Qi Yang, Yao Li, Jin-Dong Yang, Yidi Liu, Long Zhang, Sanzhong Luo, Jin-Pei Cheng

Version 1 posted 04 June 2020

1,449

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Materials Chemistry

Working Paper

A Machine Learning Model for the Prediction of Water Contact Angles on Solid Polymers

Jose Sena, Linus Johannissen, Jonny Blaker, Sam Hay

Version 1 posted 23 September 2024

53

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Refine Search

9 results in XGBoost in Keywords: XGBoost

Machine Learning Transition Temperatures from 2D Structure

High-Resolution Atomic Absorption Spectrometry Combined with Machine Learning Data Processing for Isotope Amount Ratio Analysis of Lithium

Machine Learning Assisted Synthesis of Metal-Organic Nanocapsules

PASSer: Prediction of Allosteric Sites Server

Protein pKa prediction by tree-based machine learning

Improving Density Functional Prediction of Molecular Thermochemical Properties with a Machine-Learning-Corrected Generalized Gradient Approximation

Accurate Prediction of B-form/A-form DNA Conformation Propensity from Primary Sequence: A Machine Learning and Free energy Handshake

Holistic Prediction of pKa in Diverse Solvents Based on Machine Learning Approach

A Machine Learning Model for the Prediction of Water Contact Angles on Solid Polymers

9 results in Keywords: XGBoost