The elementary excitations in metallic glasses (MGs), i.e., β processes that involve hopping between nearby sub-basins, underlie many unusual properties of the amorphous alloys. A high-efficacy prediction of the propensity for those activated processes from solely the atomic positions, however, has remained a daunting challenge. Recently, employing well-designed site environment descriptors and machine learning (ML), notable progress has been made in predicting the propensity for stress-activated β processes (i.e., shear transformations) from the static structure. However, the complex tensorial stress field and direction-dependent activation could induce non-trivial noises in the data, limiting the accuracy of the structure-property mapping learned. Here, we focus on the thermally activated elementary excitations and generate high-quality data in several Cu-Zr MGs, allowing quantitative mapping of the potential energy landscape. After fingerprinting the atomic environment with short- and medium-range interstice distribution, ML can identify the atoms with strong resistance or high compliance to thermal activation, at a high accuracy over ML models for stress-driven activation events. Interestingly, a quantitative “between-task” transferring test reveals that our learnt model can also generalize to predict the propensity of shear transformation. Our dataset is potentially useful for benchmarking future ML models on structure-property relationships in MGs.

Directly manipulating the atomic structure to achieve a specific property is a long pursuit in the field of materials. However, hindered by the disordered, non-prototypical glass structure and the complex interplay between structure and property, such inverse design is dauntingly hard for glasses. Here, combining two cutting-edge techniques, graph neural networks and swap Monte Carlo, we develop a data-driven, property-oriented inverse design route that managed to improve the plastic resistance of Cu-Zr metallic glasses in a controllable way. Swap Monte Carlo, as a sampler, effectively explores the glass landscape, and graph neural networks, with high regression accuracy in predicting the plastic resistance, serves as a decider to guide the search in configuration space. Via an unconventional strengthening mechanism, a geometrically ultra-stable yet energetically meta-stable state is unraveled, contrary to the common belief that the higher the energy, the lower the plastic resistance. This demonstrates a vast configuration space that can be easily overlooked by conventional atomistic simulations. The data-driven techniques, structural search methods and optimization algorithms consolidate to form a toolbox, paving a new way to the design of glassy materials.

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Class imbalance learning (CIL) is an important branch of machine learning as, in general, it is difficult for classification models to learn from imbalanced data; meanwhile, skewed data distribution frequently exists in various real-world applications. In this paper, we introduce a novel solution of CIL called Probability Density Machine (PDM). First, in the context of Gaussian Naive Bayes (GNB) predictive model, we analyze the reason why imbalanced data distribution makes the performance of predictive model decline in theory and draw a conclusion regarding the impact of class imbalance that is only associated with the prior probability, but does not relate to the conditional probability of training data. Then, in such context, we show the rationality of several traditional CIL techniques. Furthermore, we indicate the drawback of combining GNB with these traditional CIL techniques. Next, profiting from the idea of K-nearest neighbors probability density estimation (KNN-PDE), we propose the PDM which is an improved GNB-based CIL algorithm. Finally, we conduct experiments on lots of class imbalance data sets, and the proposed PDM algorithm shows the promising results.

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