Principled Multilayer Network Embedding

Multilayer network analysis has become a vital tool for understanding different relationships and their interactions in a complex system, where each layer in a multilayer network depicts the topological structure of a group of nodes corresponding to a particular relationship. The interactions among different layers imply how the interplay of different relations on the topology of each layer. For a single-layer network, network embedding methods have been proposed to project the nodes in a network into a continuous vector space with a relatively small number of dimensions, where the space embeds the social representations among nodes. These algorithms have been proved to have a better performance on a variety of regular graph analysis tasks, such as link prediction, or multi-label classification. In this paper, by extending a standard graph mining into multilayer network, we have proposed three methods ("network aggregation," "results aggregation" and "layer co-analysis") to project a multilayer network into a continuous vector space. From the evaluation, we have proved that comparing with regular link prediction methods, "layer co-analysis" achieved the best performance on most of the datasets, while "network aggregation" and "results aggregation" also have better performance than regular link prediction methods

On Data Imbalance in Molecular Property Prediction with Pre-training

Revealing and analyzing the various properties of materials is an essential and critical issue in the development of materials, including batteries, semiconductors, catalysts, and pharmaceuticals. Traditionally, these properties have been determined through theoretical calculations and simulations. However, it is not practical to perform such calculations on every single candidate material. Recently, a combination method of the theoretical calculation and machine learning has emerged, that involves training machine learning models on a subset of theoretical calculation results to construct a surrogate model that can be applied to the remaining materials. On the other hand, a technique called pre-training is used to improve the accuracy of machine learning models. Pre-training involves training the model on pretext task, which is different from the target task, before training the model on the target task. This process aims to extract the input data features, stabilizing the learning process and improving its accuracy. However, in the case of molecular property prediction, there is a strong imbalance in the distribution of input data and features, which may lead to biased learning towards frequently occurring data during pre-training. In this study, we propose an effective pre-training method that addresses the imbalance in input data. We aim to improve the final accuracy by modifying the loss function of the existing representative pre-training method, node masking, to compensate the imbalance. We have investigated and assessed the impact of our proposed imbalance compensation on pre-training and the final prediction accuracy through experiments and evaluations using benchmark of molecular property prediction models