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Chemistry

Working Paper

TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

Brajesh Rai, Vishnu Sresht, Qingyi Yang, Rayomond J. Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken

Version 1 posted 24 December 2020

1,400

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1

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Chemistry

Working Paper

Multi-Solvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors

Vigneshwari Subramanian, Ekaterina Ratkova, David Palmer, Ola Engkvist, Maxim Fedorov, Antonio Llinas

Version 1 posted 06 February 2020

464

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Chemistry

Working Paper

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

Gabriel dos Passos Gomes, Robert Pollice, Alan Aspuru-Guzik

Version 1 posted 12 August 2020

2,505

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Politics and International Relations

Working Paper

Who Voted in 2016? Using Fuzzy Forests to Understand Voter Turnout

Seo-young Silvia Kim, R. Michael Alvarez, Christina M. Ramirez

Version 1 posted 31 January 2020

287

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Chemistry

Working Paper

A Combined DFT/Machine Learning Framework for Materials Discovery: Application to Spinels and Assessment of Search Completeness and Efficiency

Elif Ertekin, Joshua A. Schiller

Version 1 posted 12 October 2020

1,069

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Chemistry

Working Paper

Efficient Escherichia coli (E. coli) Trapping and Retrieval from Bodily Fluids via a Three-Dimensional (3D) Microbeads Stacked Nano-Device

Xinye Chen, Abbi miller, Shengting Cao, Yu Gan, Jie Zhang, Qian He, Ruo-Qian Wang, Xin Yong, Peiwu Qin, Blanca Lapizco-Encinas, Ke Du

Version 1 posted 23 October 2019

698

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Chemistry

Working Paper

QSPR Models for Predicting Critical Micelle Concentration of Gemini Cationic Surfactants Combining Machine-Learning Methods and Molecular Descriptors

Ely Setiawan, Mudasir Mudasir, Karna Wijaya

Version 1 posted 24 January 2020

803

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Chemistry

Working Paper

A Bayesian Approach to Predict Solubility Parameters

Benjamin Sanchez-Lengeling, Loic Roch, Jose Dario Perea, Stefan Langner, Christoph J. Brabec, Alan Aspuru-Guzik

Version 2 posted 16 July 2018

2,152

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Chemistry

Working Paper

Development of the ChIMES Force Field for Reactive Molecular Systems: Carbon Monoxide at Extreme Conditions

Rebecca Lindsey, Nir Goldman, Laurence E. Fried, Sorin Bastea

Version 2 posted 30 August 2019

911

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Chemistry

Working Paper

Predicting the Mechanical Properties of Zeolite Frameworks by Machine Learning

Jack D. Evans, François-Xavier Coudert

Version 1 posted 29 August 2017

995

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1037 results in machine learning in Keywords: machine learning

TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

Multi-Solvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

Who Voted in 2016? Using Fuzzy Forests to Understand Voter Turnout

A Combined DFT/Machine Learning Framework for Materials Discovery: Application to Spinels and Assessment of Search Completeness and Efficiency

Efficient Escherichia coli (E. coli) Trapping and Retrieval from Bodily Fluids via a Three-Dimensional (3D) Microbeads Stacked Nano-Device

QSPR Models for Predicting Critical Micelle Concentration of Gemini Cationic Surfactants Combining Machine-Learning Methods and Molecular Descriptors

A Bayesian Approach to Predict Solubility Parameters

Development of the ChIMES Force Field for Reactive Molecular Systems: Carbon Monoxide at Extreme Conditions

Predicting the Mechanical Properties of Zeolite Frameworks by Machine Learning

1037 results in Keywords: machine learning