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Unified understanding of neuro networks (NNs) gets the users into great trouble because they have been puzzled by what kind of rules should be obeyed to optimize the internal structure of NNs. Considering the potential capability of random…

In this paper, we study using graph neural networks (GNNs) for \textit{multi-node representation learning}, where a representation for a set of more than one node (such as a link) is to be learned. Existing GNNs are mainly designed to learn…

Deep Gaussian processes (DGPs) are increasingly popular as predictive models in machine learning (ML) for their non-stationary flexibility and ability to cope with abrupt regime changes in training data. Here we explore DGPs as surrogates…

According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…

The irreducible complexity of natural phenomena has led Graph Neural Networks to be employed as a standard model to perform representation learning tasks on graph-structured data. While their capacity to capture local and global patterns is…

Graph structures are ubiquitous throughout the natural sciences. Here we consider graph-structured quantum data and describe how to carry out its quantum machine learning via quantum neural networks. In particular, we consider training data…

Data-driven modeling approaches can produce fast surrogates to study large-scale physics problems. Among them, graph neural networks (GNNs) that operate on mesh-based data are desirable because they possess inductive biases that promote…

Graph neural networks (GNNs) are powerful graph-based deep-learning models that have gained significant attention and demonstrated remarkable performance in various domains, including natural language processing, drug discovery, and…

Deep learning has consistently defied state-of-the-art techniques in many fields over the last decade. However, we are just beginning to understand the capabilities of neural learning in symbolic domains. Deep learning architectures that…

Modern data analysis pipelines are becoming increasingly complex due to the presence of multi-view information sources. While graphs are effective in modeling complex relationships, in many scenarios a single graph is rarely sufficient to…

Graph prediction problems prevail in data analysis and machine learning. The inverse prediction problem, namely to infer input data from given output labels, is of emerging interest in various applications. In this work, we develop…

Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…

Predicting links in sparse, continuously evolving networks is a central challenge in network science. Conventional heuristic methods and deep learning models, including Graph Neural Networks (GNNs), are typically designed for static graphs…

Inferring properties of graph-structured data, e.g., the solubility of molecules, essentially involves learning the implicit mapping from graphs to their properties. This learning process is often costly for graph property learners like…

Graph neural networks (GNNs) is widely used to learn a powerful representation of graph-structured data. Recent work demonstrates that transferring knowledge from self-supervised tasks to downstream tasks could further improve graph…

Resource allocation problems are often approached with linear programming techniques. But many concrete allocation problems in the experimental and observational sciences cannot or should not be expressed in the form of linear objective…

Optimal design for model training is a critical topic in machine learning. Active Learning aims at obtaining improved models by querying samples with maximum uncertainty according to the estimation model for artificially labeling; this has…

Devising and analyzing learning models for spatiotemporal network data is of importance for tasks including forecasting, anomaly detection, and multi-agent coordination, among others. Graph Convolutional Neural Networks (GCNNs) are an…

Accurately simulating physics is crucial across scientific domains, with applications spanning from robotics to materials science. While traditional mesh-based simulations are precise, they are often computationally expensive and require…

Graph Neural Networks (GNNs) have made tremendous progress in the graph classification task. However, a performance gap between the training set and the test set has often been noticed. To bridge such gap, in this work we introduce the…