论文标题

熔体:通过机器学习预测合金熔化温度

MeltNet: Predicting alloy melting temperature by machine learning

论文作者

Guan, Pin-Wen, Viswanathan, Venkatasubramanian

论文摘要

热力学对于理解和综合多组分材料是基础,同时对其有效,准确的预测仍然是紧迫和具有挑战性的。为了证明“鸿沟和征服”策略将相图分解为不同的可学习特征,通过在当前工作中构建机器学习(ML)模型“ Meleltnet”来对二进制合金的熔化温度进行定量预测。系统地研究了模型超参数对预测准确性的影响,并且通过贝叶斯优化获得了最佳的超参数。对包括培训持续时间,化学和输入特征在内的各个方面进行了全面的错误分析。据发现,除了几个差异主要是由于组成元素之间的金属/半分元素和较大的熔点差异而与液体混合能力差的较大的熔点差异所致,熔体在预测方面取得了整体成功,尤其是在第一次捕获未见的化学系统中的微妙组合依赖性特征。通过引入不确定性定量的集合方法,可以进一步提高熔体的可靠性,鲁棒性和准确性。基于最先进的潜在技术,Meltnet以最低的计算成本达到了预测平均误差(MAE)低至120 K的低点。我们认为,目前的工作具有预测复杂多组分系统热力学的显着加速度的一般价值。

Thermodynamics is fundamental for understanding and synthesizing multi-component materials, while efficient and accurate prediction of it still remain urgent and challenging. As a demonstration of the "Divide and conquer" strategy decomposing a phase diagram into different learnable features, quantitative prediction of melting temperature of binary alloys is made by constructing the machine learning (ML) model "MeltNet" in the present work. The influences of model hyperparameters on the prediction accuracy is systematically studied, and the optimal hyperparameters are obtained by Bayesian optimization. A comprehensive error analysis is made on various aspects including training duration, chemistry and input features. It is found that except a few discrepancies mainly caused by less satisfactory treatment of metalloid/semimetal elements and large melting point difference with poor liquid mixing ability between constituent elements, MeltNet achieves overall success in prediction, especially capturing subtle composition-dependent features in the unseen chemical systems for the first time. The reliability, robustness and accuracy of MeltNet is further largely boosted by introducing the ensemble method with uncertainty quantification. Based on the state-of-the-art underlying techniques, MeltNet achieves a prediction mean average error (MAE) as low as about 120 K, at a minimal computational cost. We believe the present work has a general value for significant acceleration of predicting thermodynamics of complicated multi-component systems.

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