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Theoretical and Computational Chemistry

Working Paper

Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers

Mohammad Atif Faiz Afzal, Chong Cheng, Johannes Hachmann

Version 1 posted 28 September 2017

757

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Theoretical and Computational Chemistry

Working Paper

Thinking Globally, Acting Locally: On the Issue of Training Set Imbalance and the Case for Local Machine Learning Models in Chemistry

Mojtaba Haghighatlari, Ching-Yen Shih, Johannes Hachmann

Version 2 posted 29 October 2019

1,143

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7

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Materials Science

Working Paper

Benchmarking DFT Approaches for the Calculation of Polarizability Inputs for Refractive Index Predictions in Organic Polymers

Mohammad Atif Faiz Afzal, Johannes Hachmann

Version 2 posted 25 January 2019

1,219

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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

1,030

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1

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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

1,041

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Materials Science

Working Paper

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

Mohammad Atif Faiz Afzal, Mojtaba Haghighatlari, Sai Prasad Ganesh, Chong Cheng, Johannes Hachmann

Version 1 posted 06 February 2019

697

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Theoretical and Computational Chemistry

Working Paper

ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data

Mojtaba Haghighatlari, Gaurav Vishwakarma, Doaa Altarawy, Ramachandran Subramanian, Bhargava Urala Kota, Aditya Sonpal, Srirangaraj Setlur, Johannes Hachmann

Version 1 posted 26 June 2019

1,866

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1

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Theoretical and Computational Chemistry

Working Paper

Liquid Organic Hydrogen Carriers: High-throughput Screening of Homogeneous Catalysts

Gaurav Vishwakarma, Johannes Hachmann

Version 1 posted 13 February 2023

299

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Towards Autonomous Machine Learning in Chemistry via Evolutionary Algorithms

Gaurav Vishwakarma, Mojtaba Haghighatlari, Johannes Hachmann

Version 1 posted 09 September 2019

943

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5

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9 results in Johannes Hachmann in Authors: Johannes Hachmann

Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers

Thinking Globally, Acting Locally: On the Issue of Training Set Imbalance and the Case for Local Machine Learning Models in Chemistry

Benchmarking DFT Approaches for the Calculation of Polarizability Inputs for Refractive Index Predictions in Organic Polymers

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

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

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data

Liquid Organic Hydrogen Carriers: High-throughput Screening of Homogeneous Catalysts

Towards Autonomous Machine Learning in Chemistry via Evolutionary Algorithms

9 results in Authors: Johannes Hachmann