Designing complex concentrated alloys with quantum machine learning and language modeling

<p>Designing novel complex concentrated alloys (CCAs) is an essential topic in materials science. However, due to the complicated high-dimensional component-property relationship, tuning material properties by researchers&rsquo; experience is challenging, even when guided by physical or em...

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Bibliographic Details
Main Authors: Pei, Z, Gong, Y, Liu, X, Yin, J
Format: Journal article
Language:English
Published: Cell Press 2024
Description
Summary:<p>Designing novel complex concentrated alloys (CCAs) is an essential topic in materials science. However, due to the complicated high-dimensional component-property relationship, tuning material properties by researchers&rsquo; experience is challenging, even when guided by physical or empirical rules. Here, we adopt quantum computing (QC) technology and machine learning models to provide a proof-of-concept application of QC in physical metallurgy. We propose a quantum support vector machine (QSVM) model to predict single-phase CCAs. We show that fine-tuned quantum kernels with entanglement deliver promising performance, with a maximum accuracy of 89.4%. The QSVM model is then used to identify 1,741 lightweight CCAs jointly with a new text-mining-based method. Meanwhile, we devise a controllable approach to study the effect of noise on model performance and find that the noise level needs to be minimized for high-performance QSVM models. This study provides a practical and general approach to designing CCAs based on quantum technologies.</p>