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Crystal Structure Prediction of Binary Alloys via Deep Potential.

ABSTRACT: Predicting crystal structure has been a challenging problem in physics and materials science for a long time. A reliable energy calculation engine combined with an efficient global search algorithm, such as particle swarm optimization algorithm or genetic algorithm, is needed to conduct crystal structure prediction. In recent years, machine learning-based interatomic potential energy surface models have been proposed, potentially allowing us to perform crystal structure prediction for systems with the accuracy of density functional theory (DFT) and the speed of empirical force fields. In this paper, we employ a previously developed Deep Potential model to predict the intermetallic compound of the aluminum-magnesium system, and find six meta-stable phases with negative or nearly zero formation energy. In particular, Mg₁₂Al₈ shows excellent ductility and Mg₅Al₂₇ has a high Young's modulus. Based on our benchmark results, we propose a relatively robust structure screening criterion that selects potentially stable structures from the Deep Potential-based convex hull and performs DFT refinement. By using this criterion, the computational cost needed to construct the convex hull with ab initio accuracy can be dramatically reduced.

SUBMITTER: Wang H

PROVIDER: S-EPMC7732660 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature

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Crystal Structure Prediction of Binary Alloys via Deep Potential.

Wang Haidi H Zhang Yuzhi Y Zhang Linfeng L Wang Han H

Frontiers in chemistry 20201126

Predicting crystal structure has been a challenging problem in physics and materials science for a long time. A reliable energy calculation engine combined with an efficient global search algorithm, such as particle swarm optimization algorithm or genetic algorithm, is needed to conduct crystal structure prediction. In recent years, machine learning-based interatomic potential energy surface models have been proposed, potentially allowing us to perform crystal structure prediction for systems wi ...[more]

PMID: 33330377

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Project description:ObjectiveThe mitotic count of gastrointestinal stromal tumors (GIST) is closely associated with the risk of planting and metastasis. The purpose of this study was to develop a predictive model for the mitotic index of local primary GIST, based on deep learning algorithm.Materials and methodsAbdominal contrast-enhanced CT images of 148 pathologically confirmed GIST cases were retrospectively collected for the development of a deep learning classification algorithm. The areas of GIST masses on the CT images were retrospectively labelled by an experienced radiologist. The postoperative pathological mitotic count was considered as the gold standard (high mitotic count, > 5/50 high-power fields [HPFs]; low mitotic count, ≤ 5/50 HPFs). A binary classification model was trained on the basis of the VGG16 convolutional neural network, using the CT images with the training set (n = 108), validation set (n = 20), and the test set (n = 20). The sensitivity, specificity, positive predictive value (PPV), and negative predictive value (NPV) were calculated at both, the image level and the patient level. The receiver operating characteristic curves were generated on the basis of the model prediction results and the area under curves (AUCs) were calculated. The risk categories of the tumors were predicted according to the Armed Forces Institute of Pathology criteria.ResultsAt the image level, the classification prediction results of the mitotic counts in the test cohort were as follows: sensitivity 85.7% (95% confidence interval [CI]: 0.834-0.877), specificity 67.5% (95% CI: 0.636-0.712), PPV 82.1% (95% CI: 0.797-0.843), NPV 73.0% (95% CI: 0.691-0.766), and AUC 0.771 (95% CI: 0.750-0.791). At the patient level, the classification prediction results in the test cohort were as follows: sensitivity 90.0% (95% CI: 0.541-0.995), specificity 70.0% (95% CI: 0.354-0.919), PPV 75.0% (95% CI: 0.428-0.933), NPV 87.5% (95% CI: 0.467-0.993), and AUC 0.800 (95% CI: 0.563-0.943).ConclusionWe developed and preliminarily verified the GIST mitotic count binary prediction model, based on the VGG convolutional neural network. The model displayed a good predictive performance.

Dataset Information

Crystal Structure Prediction of Binary Alloys via Deep Potential.

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Crystal Structure Prediction of Binary Alloys via Deep Potential.

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