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6 results in Authors: Mojtaba Haghighatlari

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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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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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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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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6 results in Mojtaba Haghighatlari in Authors: Mojtaba Haghighatlari

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

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

Towards Autonomous Machine Learning in Chemistry via Evolutionary Algorithms

6 results in Authors: Mojtaba Haghighatlari