Graph Dynamical Network
Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the dynamics of individual atoms or small molecules in condensed phases, e.g. lithium ions in electrolytes, water molecules in membranes, molten atoms at interfaces, etc., which are difficult to understand due to the complexity of local environments. In this work, we develop graph dynamical networks, an unsupervised learning approach for understanding atomic scale dynamics in arbitrary phases and environments from molecular dynamics simulations. We demonstrate that learning the local dynamics of atoms can be significantly easier than the global dynamics of the entire material system using a toy system. We also apply the method to learn the dynamics of two different systems — silicon atoms at liquid-solid interfaces, and lithium ions in amorphous polymer electrolytes, and show that our approach gains important dynamical information that is otherwise difficult to obtain. With the large amounts of molecular dynamics data generated everyday in nearly every aspect of materials design, this approach provides a broadly useful, automated tool to understand atomic scale dynamics in material systems. …

Time Series Shapelets
Times series classification can be successfully tackled by jointly learning a shapelet-based representation of the series in the dataset and classifying the series according to this representation. However, although the learned shapelets are discriminative, they are not always similar to pieces of a real series in the dataset. This makes it difficult to interpret the decision, i.e. difficult to analyze if there are particular behaviors in a series that triggered the decision. In this paper, we make use of a simple convolutional network to tackle the time series classification task and we introduce an adversarial regularization to constrain the model to learn more interpretable shapelets. Our classification results on all the usual time series benchmarks are comparable with the results obtained by similar state-of-the-art algorithms but our adversarially regularized method learns shapelets that are, by design, interpretable. …

Random Self-Reducibility
Random self-reducibility (RSR) is the rule that a good algorithm for the average case implies a good algorithm for the worst case. RSR is the ability to solve all instances of a problem by solving a large fraction of the instances. …

RES-PCA
Robust principal component analysis (RPCA) has drawn significant attentions due to its powerful capability in recovering low-rank matrices as well as successful appplications in various real world problems. The current state-of-the-art algorithms usually need to solve singular value decomposition of large matrices, which generally has at least a quadratic or even cubic complexity. This drawback has limited the application of RPCA in solving real world problems. To combat this drawback, in this paper we propose a new type of RPCA method, RES-PCA, which is linearly efficient and scalable in both data size and dimension. For comparison purpose, AltProj, an existing scalable approach to RPCA requires the precise knowlwdge of the true rank; otherwise, it may fail to recover low-rank matrices. By contrast, our method works with or without knowing the true rank; even when both methods work, our method is faster. Extensive experiments have been performed and testified to the effectiveness of proposed method quantitatively and in visual quality, which suggests that our method is suitable to be employed as a light-weight, scalable component for RPCA in any application pipelines. …