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10 results in Keywords: Machine Learning Predictions

A Diversified Machine Learning Strategy for Predicting and Understanding Molecular Melting Points

ganesh sivaraman, Nicholas Jackson, Benjamin Sanchez-Lengeling, Alvaro Vazquez-Mayagoitia, Alan Aspuru-Guzik, Venkatram Vishwanath, Juan de Pablo

Version 1 posted 30 September 2019

1,805

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Citations

Theoretical and Computational Chemistry

Working Paper

Learning from the Ligand: Using Ligand-Based Features to Improve Binding Affinity Prediction

Fergus Boyles, Charlotte M Deane, Garrett Morris

Version 1 posted 23 May 2019

754

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Citations

Theoretical and Computational Chemistry

Working Paper

Spectral Deep Learning for Prediction and Prospective Validation of Functional Groups

Jonathan Fine, Anand Rasjashekar, Krupal P. Jethava, Gaurav Chopra

Version 2 posted 24 January 2020

1,339

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Theoretical and Computational Chemistry

Working Paper

Machine Learning for Acute Oral System Toxicity Regression and Classification

conor parks, Zied Gaieb, Rommie Amaro

Version 1 posted 28 August 2019

857

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Citations

Theoretical and Computational Chemistry

Working Paper

Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained On Docked Poses

Fergus Boyles, Charlotte M Deane, Garrett Morris

Version 1 posted 27 January 2021

725

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Theoretical and Computational Chemistry

Working Paper

Automated In Silico Identification of Drug Candidates for Coronavirus Through a Novel Programmatic Tool and Extensive Computational (MD, DFT) Studies of Select Drug Candidates

Ben Geoffrey A S, Rafal Madaj, Akhil Sanker, Mario Sergio Valdés Tresanco, Host Antony Davidd, Gitanjali Roy, Rinnu Sarah Saji, Abdulbasit Haliru Yakubu, Beutline Malgija

Version 3 posted 17 August 2020

1,675

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Theoretical and Computational Chemistry

Working Paper

A Deep Neural Network Model for Packing Density Predictions and its Application in the Study of 1.5 Million Organic Molecules

Mohammad Atif Faiz Afzal, Aditya Sonpal, Mojtaba Haghighatlari, Andrew J. Schultz, Johannes Hachmann

Version 2 posted 08 July 2019

1,003

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Theoretical and Computational Chemistry

Working Paper

A Physics-Infused Deep Learning Model for the Prediction of Refractive Indices and Its Use for the Large-Scale Screening of Organic Compound Space

Mojtaba Haghighatlari, Gaurav Vishwakarma, Mohammad Atif Faiz Afzal, Johannes Hachmann

Version 1 posted 08 July 2019

976

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Theoretical and Computational Chemistry

Working Paper

Deep Learning Model for Predicting Solvation Free Energies in Generic Organic Solvents

Hyuntae Lim, Younjoon Jung

Version 2 posted 20 May 2019

1,061

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Materials Science

Working Paper

Efficient prediction of structural and electronic properties of hybrid 2D materials using complementary DFT and machine learning approaches

Sherif Tawfik, Olexandr Isayev, Catherine Stampfl, Joseph Shapter, David Winkler, Michael J. Ford

Version 4 posted 20 August 2018

1,557

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10 results in Machine Learning Predictions in Keywords: Machine Learning Predictions

A Diversified Machine Learning Strategy for Predicting and Understanding Molecular Melting Points

Learning from the Ligand: Using Ligand-Based Features to Improve Binding Affinity Prediction

Spectral Deep Learning for Prediction and Prospective Validation of Functional Groups

Machine Learning for Acute Oral System Toxicity Regression and Classification

Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained On Docked Poses

Automated In Silico Identification of Drug Candidates for Coronavirus Through a Novel Programmatic Tool and Extensive Computational (MD, DFT) Studies of Select Drug Candidates

A Deep Neural Network Model for Packing Density Predictions and its Application in the Study of 1.5 Million Organic Molecules

A Physics-Infused Deep Learning Model for the Prediction of Refractive Indices and Its Use for the Large-Scale Screening of Organic Compound Space

Deep Learning Model for Predicting Solvation Free Energies in Generic Organic Solvents

Efficient prediction of structural and electronic properties of hybrid 2D materials using complementary DFT and machine learning approaches

10 results in Keywords: Machine Learning Predictions