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Leveraging High-throughput Molecular Simulations and Machine Learning for the Design of Chemical Mixtures

Alex K. Chew, Mohammad Atif Faiz Afzal, Zach Kaplan, Eric M. Collins, Suraj Gattani, Mayank Misra, Anand Chandrasekaran, Karl Leswing, Mathew D. Halls

Version 4 posted 08 January 2025

1,714

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Theoretical and Computational Chemistry

Working Paper

High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers

Mohammad Atif Faiz Afzal, Andrea Browning, Alexander Goldberg, Mathew D. Halls, Jacob L. Gavartin, Tsuguo Morisato, Thomas F. Hughes, David J. Giesen, Joseph E. Goose

Version 2 posted 04 December 2020

1,432

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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

1,283

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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

1,079

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Polymer Science

Working Paper

The Effect of Tacticity and Side Chain Structure on the Coil Dimensions of Polyolefins

Mohammad Atif Faiz Afzal, Jarod M. Younker, George Rodriguez

Version 1 posted 05 June 2018

769

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2

Citations

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

1,098

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1

Citations

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

806

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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

713

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Materials Science

Working Paper

Development of Scalable and Generalizable Machine Learned Force Field for Polymers

Shaswat Mohanty, James Stevenson, Andrea Browning, Leif Jacobson, Karl Leswing, Mathew Halls, Mohammad Atif Faiz Afzal

Version 2 posted 07 September 2023

1,135

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Chemical Engineering and Industrial Chemistry

Working Paper

Advancing Material Property Prediction: Using Physics-Informed Machine Learning Models for Viscosity

Alex K. Chew, Matthew Sender, Zachary Kaplan, Anand Chandrasekaran, Jackson Chief Elk, Andrea R. Browning, H. Shaun Kwak, Mathew D. Halls, Mohammad Atif Faiz Afzal

Version 2 posted 17 January 2024

1,511

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10 results in Mohammad Atif Faiz Afzal in Authors: Mohammad Atif Faiz Afzal

Leveraging High-throughput Molecular Simulations and Machine Learning for the Design of Chemical Mixtures

High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers

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

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

The Effect of Tacticity and Side Chain Structure on the Coil Dimensions of Polyolefins

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

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

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

Development of Scalable and Generalizable Machine Learned Force Field for Polymers

Advancing Material Property Prediction: Using Physics-Informed Machine Learning Models for Viscosity

10 results in Authors: Mohammad Atif Faiz Afzal