MPpredictor: An Artificial Intelligence-Driven Web Tool for Composition-Based Material Property Prediction

Published

March 27, 2023

Author(s)

Kamal Choudhary, Francesca Tavazza, Carelyn E. Campbell, Vishu Gupta, Yuwei Mao, Kewei Wang, Wei-keng Liao, Alok Choudhary, Ankit Agrawal

Abstract

The applications of artificial intelligence, machine learning, and deep learning techniques in the field of materials science are becoming increasingly common due to their promising abilities to extract and utilize data-driven information from available data and accelerate materials discovery and design for future applications. In an attempt to assist with this process, we deploy predictive models for multiple material properties, given the composition of the material. The deep learning models described here are built using a cross-property deep transfer learning technique, which leverages source models trained on large data sets to build target models on small data sets with different properties. We deploy these models in an online software tool that takes a number of material compositions as input, performs preprocessing to generate composition-based attributes for each material, and feeds them into the predictive models to obtain up to 41 different material property values. The material property predictor is available online at http://ai.eecs.northwestern.edu/MPpredictor.

Citation

Journal of Chemical Information and Modeling

Pub Type

Journals

Download Paper

https://doi.org/10.1021/acs.jcim.3c00307

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Citation

Choudhary, K. , Tavazza, F. , Campbell, C. , Gupta, V. , Mao, Y. , Wang, K. , Liao, W. , Choudhary, A. and Agrawal, A. (2023), MPpredictor: An Artificial Intelligence-Driven Web Tool for Composition-Based Material Property Prediction, Journal of Chemical Information and Modeling, [online], https://doi.org/10.1021/acs.jcim.3c00307, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=935441 (Accessed October 22, 2025)