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Title: Applying machine learning to balance performance and stability of high energy density materials
Authors: Huang, Xiaona
Li, Chongyang
Tan, Kaiyuan
Wen, Yushi
Guo, Feng
Li, Ming
Huang, Yongli
Sun, Chang Q.
Gozin, Michael
Zhang, Lei
Keywords: Engineering::Electrical and electronic engineering
Issue Date: 2021
Source: Huang, X., Li, C., Tan, K., Wen, Y., Guo, F., Li, M., Huang, Y., Sun, C. Q., Gozin, M. & Zhang, L. (2021). Applying machine learning to balance performance and stability of high energy density materials. IScience, 24(3), 102240-.
Journal: iScience 
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.
ISSN: 2589-0042
DOI: 10.1016/j.isci.2021.102240
Schools: School of Electrical and Electronic Engineering 
Research Centres: Centre for Micro-/Nano-electronics (NOVITAS) 
Rights: © 2021 The Authors. This is an open access article under the CC BY license (
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:EEE Journal Articles

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