相关论文: Enhanced sampling of Crystal Nucleation with Graph…

Machine learning on graph structured data has attracted much research interest due to its ubiquity in real world data. However, how to efficiently represent graph data in a general way is still an open problem. Traditional methods use…

Graph embeddings play a critical role in graph representation learning, allowing machine learning models to explore and interpret graph-structured data. However, existing methods often rely on opaque, high-dimensional embeddings, limiting…

We propose a symmetric graph convolutional autoencoder which produces a low-dimensional latent representation from a graph. In contrast to the existing graph autoencoders with asymmetric decoder parts, the proposed autoencoder has a newly…

Graphs serve as generic tools to encode the underlying relational structure of data. Often this graph is not given, and so the task of inferring it from nodal observations becomes important. Traditional approaches formulate a convex inverse…

Constructing appropriate representations of molecules lies at the core of numerous tasks such as material science, chemistry and drug designs. Recent researches abstract molecules as attributed graphs and employ graph neural networks (GNN)…

Graphical models provide a powerful methodology for learning the conditional independence structure in multivariate data. Inference is often focused on estimating individual edges in the latent graph. Nonetheless, there is increasing…

Representation learning models for graphs are a successful family of techniques that project nodes into feature spaces that can be exploited by other machine learning algorithms. Since many real-world networks are inherently dynamic, with…

Streets networks provide an invaluable source of information about the different temporal and spatial patterns emerging in our cities. These streets are often represented as graphs where intersections are modelled as nodes and streets as…

Feature selection is a dimensionality reduction technique that selects a subset of representative features from high dimensional data by eliminating irrelevant and redundant features. Recently, feature selection combined with sparse…

Today we have a good theoretical understanding of the representational power of Graph Neural Networks (GNNs). For example, their limitations have been characterized in relation to a hierarchy of Weisfeiler-Lehman (WL) isomorphism tests.…

Autoencoding is a popular method in representation learning. Conventional autoencoders employ symmetric encoding-decoding procedures and a simple Euclidean latent space to detect hidden low-dimensional structures in an unsupervised way.…

Recently, graph Convolutional Neural Networks (graph CNNs) have been widely used for graph data representation and semi-supervised learning tasks. However, existing graph CNNs generally use a fixed graph which may be not optimal for…

Physics-constrained data-driven computing is an emerging computational paradigm that allows simulation of complex materials directly based on material database and bypass the classical constitutive model construction. However, it remains…

We employ unsupervised machine learning techniques to learn latent parameters which best describe states of the two-dimensional Ising model and the three-dimensional XY model. These methods range from principal component analysis to…

We investigate the graph-based convolutional neural network approach for predicting and ranking gas adsorption properties of crystalline Metal-Organic Framework (MOF) adsorbents for application in post-combustion capture of $\textrm{CO}_2$.…

A main challenge in mining network-based data is finding effective ways to represent or encode graph structures so that it can be efficiently exploited by machine learning algorithms. Several methods have focused in network representation…

Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally…

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…

Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review…

Image-based sequencing of mRNA makes it possible to see where in a tissue sample a given gene is active, and thus discern large numbers of different cell types in parallel. This is crucial for gaining a better understanding of tissue…