Applying machine learning to balance performance and stability of high energy density materials

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

  • Chongyang Li
  • Kaiyuan Tan
  • Yushi Wen
  • Feng Guo
  • Ming Li
  • Yongli Huang
  • Chang Q. Sun
  • Michael Gozin
  • Lei Zhang

Related Research Unit(s)

Detail(s)

Original languageEnglish
Article number102240
Journal / PublicationiScience
Volume24
Issue number3
Online published26 Feb 2021
Publication statusPublished - 19 Mar 2021

Link(s)

Abstract

The long-standing performance-stability contradiction issue of high energy density materials (HEDMs) is of extremely complex and multi-parameter nature. Herein, machine learning was employed to handle 28 feature descriptors and 5 properties of detonation and stability of 153 HEDMs, wherein all 21,648 data used were obtained through high-throughput crystal-level quantum mechanics calculations on supercomputers. Among five models, namely, extreme gradient boosting regression tree (XGBoost), adaptive boosting, random forest, multi-layer perceptron, and kernel ridge regression, were respectively trained and evaluated by stratified sampling and 5-fold cross-validation method. Among them, XGBoost model produced the best scoring metrics in predicting the detonation velocity, detonation pressure, heat of explosion, decomposition temperature, and lattice energy of HEDMs, and XGBoost predictions agreed best with the 1,383 experimental data collected from massive literatures. Feature importance analysis was conducted to obtain data-driven insight into the causality of the performance-stability contradiction and delivered the optimal range of key features for more efficient rational design of advanced HEDMs.

Research Area(s)

  • Computational Materials Science, Computational Method in Materials Science, Energy Materials, Materials Design

Citation Format(s)

Applying machine learning to balance performance and stability of high energy density materials. / Huang, Xiaona; Li, Chongyang; Tan, Kaiyuan et al.
In: iScience, Vol. 24, No. 3, 102240, 19.03.2021.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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