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Explainable artificial intelligence (XAI) approaches have been increasingly applied in drug discovery to learn molecular representations and identify substructures driving property predictions. However, building end-to-end explainable…

Materials data, especially those related to high-temperature properties, pose significant challenges for machine learning models due to extreme skewness, wide feature ranges, modality, and complex relationships. While traditional models…

Time, cost, and energy efficiency are critical considerations in Deep-Learning (DL), particularly when processing long texts. Transformers, which represent the current state of the art, exhibit quadratic computational complexity relative to…

We consider the problem of learning efficient and inductive graph convolutional networks for text classification with a large number of examples and features. Existing state-of-the-art graph embedding based methods such as predictive text…

Convolution Neural Networks on Graphs are important generalization and extension of classical CNNs. While previous works generally assumed that the graph structures of samples are regular with unified dimensions, in many applications, they…

Graph convolutional networks (GCNs) have recently enabled a popular class of algorithms for collaborative filtering (CF). Nevertheless, the theoretical underpinnings of their empirical successes remain elusive. In this paper, we endeavor to…

We explore different strategies to integrate prior domain knowledge into the design of a deep neural network (DNN). We focus on graph neural networks (GNN), with a use case of estimating the potential energy of chemical systems (molecules…

This paper presents a physics-informed framework that integrates graph convolutional networks (GCN) with long short-term memory (LSTM) architecture to forecast microstructure evolution over long time horizons in both 2D and 3D with…

The graph convolutional networks (GCN) recently proposed by Kipf and Welling are an effective graph model for semi-supervised learning. This model, however, was originally designed to be learned with the presence of both training and test…

Geometric deep learning provides a principled and versatile manner for the integration of imaging and non-imaging modalities in the medical domain. Graph Convolutional Networks (GCNs) in particular have been explored on a wide variety of…

Multi-label image recognition is a task that predicts a set of object labels in an image. As the objects co-occur in the physical world, it is desirable to model label dependencies. Previous existing methods resort to either recurrent…

Graph learning (GL) can dynamically capture the distribution structure (graph structure) of data based on graph convolutional networks (GCN), and the learning quality of the graph structure directly influences GCN for semi-supervised…

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…

Graph convolutional network (GCN) has been successfully applied to many graph-based applications; however, training a large-scale GCN remains challenging. Current SGD-based algorithms suffer from either a high computational cost that…

Smart contracts are a core component of blockchain technology and are widely deployed across various scenarios. However, atomicity violations have become a potential security risk. Existing analysis tools often lack the precision required…

Deep learning systems have been successfully applied to Euclidean data such as images, video, and audio. In many applications, however, information and their relationships are better expressed with graphs. Graph Convolutional Networks…

Materials informatics (MI), emerging from the integration of materials science and data science, is expected to significantly accelerate material development and discovery. The data used in MI are derived from both computational and…

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…