论文标题

流体结构是否编码玻璃动力学的预测?

Does fluid structure encode predictions of glassy dynamics?

论文作者

Obadiya, Tomilola M., Sussman, Daniel M.

论文摘要

数据驱动的方法来推断导致无定形材料可塑性的局部结构为我们理解超冷流体的故障,流动和重排动力学做出了重大贡献。其中一些方法,例如基于线性支持向量机的``柔软度''方法,已经确定了超冷粒子环境的局部结构特征的组合,这些特征可以预测与粒子重排相关的能屏障。该方法还预测了开始温度,通常被认为是系统动力学变为非Arrhenius的温度,而局部结构不再可预测动态活性。我们实施了一种转移学习方法,在该方法中,我们首先表明可以训练分类器以预测动态活动,甚至远高于开始温度。然后,我们表明,将这些分类器应用于超冷相中的数据基本上与软性相同的物理信息基本相同的物理信息。

Data-driven approaches to inferring the local structures responsible for plasticity in amorphous materials have made substantial contributions to our understanding of the failure, flow, and rearrangement dynamics of supercooled fluids. Some of these methods, such as the ``softness'' approach based on linear support vector machines, have identified combinations of local structural features of a supercooled particle's environment that predict energy barriers associated with particle rearrangements. This approach also predicts the onset temperature, often characterized as the temperature below which the system's dynamics becomes non-Arrhenius and above which local structures are no longer predictive of dynamical activity. We implement a transfer-learning approach in which we first show that classifiers can be trained to predict dynamical activity even far above the onset temperature. We then show that applying these classifiers to data from the supercooled phase recovers essentially the same physical information about the relationship between local structures and energy barriers that softness does.

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