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Chemistry

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Epigenetic Target Prediction with Accurate Machine Learning Models

Norberto Sánchez-Cruz, Jose L. Medina-Franco

Version 1 posted 06 January 2021

816

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Chemistry

Working Paper

Building Machine Learning Force Fields of Proteins with Fragment-Based Approach and Data Transfer

Zheng Cheng, Jiahui Du, Lei Zhang, Jing Ma, Wei Li, Shuhua Li

Version 3 posted 18 June 2021

1,822

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1

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Chemistry

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MEMES: Machine learning framework for Enhanced MolEcular Screening

Sarvesh Mehta, Siddhartha Laghuvarapu, Yashaswi Pathak, Aaftaab Sethi, Mallika Alvala, U. Deva Priyakumar

Version 2 posted 15 July 2021

1,205

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Chemistry

Working Paper

A machine learning platform to estimate anti-SARS-CoV-2 activities

Govinda KC, Giovanni Bocci, Srijan Verma, Mahmudulla Hassan, Jayme Holmes, Jeremy Yang, suman sirimulla, Tudor I. Oprea

Version 3 posted 19 March 2021

1,719

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Chemistry

Working Paper

Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

Benjamin Sanchez-Lengeling, Carlos Outeiral, Gabriel L. Guimaraes, Alan Aspuru-Guzik

Version 3 posted 17 August 2017

12,423

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80

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Chemistry

Working Paper

Exchange Spin Coupling from Gaussian Process Regression

Marc Philipp Bahlke, Natnael Mogos, Jonny Proppe, Carmen Herrmann

Version 3 posted 08 July 2020

1,488

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Chemistry

Working Paper

NMR-TS: De Novo Molecule Identification from NMR Spectra

Jinzhe Zhang, Kei Terayama, Masato Sumita, Kazuki Yoshizoe, Kengo Ito, Jun Kikuchi, Koji Tsuda

Version 1 posted 03 April 2020

1,116

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1

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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

1,748

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1

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Chemistry

Working Paper

Artificial Intelligence Guided De Novo Molecular Design Targeting COVID-19

Srilok Srinivasan, Rohit Batra, Henry Chan, Ganesh Kamath, Mathew J. Cherukara, Subramanian Sankaranarayanan

Version 1 posted 30 June 2020

1,387

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1

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Chemistry

Working Paper

Viribus Unitis: Drug Combinations as a Treatment Against COVID-19

Eugene Muratov, Alexey Zakharov

Version 1 posted 20 April 2020

1,230

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6

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Refine Search

1287 results in Machine learning in Keywords: Machine learning

Epigenetic Target Prediction with Accurate Machine Learning Models

Building Machine Learning Force Fields of Proteins with Fragment-Based Approach and Data Transfer

MEMES: Machine learning framework for Enhanced MolEcular Screening

A machine learning platform to estimate anti-SARS-CoV-2 activities

Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

Exchange Spin Coupling from Gaussian Process Regression

NMR-TS: De Novo Molecule Identification from NMR Spectra

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

Artificial Intelligence Guided De Novo Molecular Design Targeting COVID-19

Viribus Unitis: Drug Combinations as a Treatment Against COVID-19

1287 results in Keywords: Machine learning