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

In this work, we demonstrate the utility of state representation learning applied to modeling the time evolution of electron density and temperature profiles at ASDEX-Upgrade (AUG). The proposed model is a deep neural network which learns…

We introduce a novel encoder-decoder architecture to embed functional processes into latent vector spaces. This embedding can then be decoded to sample the encoded functions over any arbitrary domain. This autoencoder generalizes the…

Graphs are a commonly used construct for representing relationships between elements in complex high dimensional datasets. Many real-world phenomenon are dynamic in nature, meaning that any graph used to represent them is inherently…

Learning the structure--dynamics correlation in disordered systems is a long-standing problem. Here, we use unsupervised machine learning employing graph neural networks (GNN) to investigate the local structures in disordered systems. We…

Dynamic graph representation learning strategies are based on different neural architectures to capture the graph evolution over time. However, the underlying neural architectures require a large amount of parameters to train and suffer…

Electron and scanning probe microscopy produce vast amounts of data in the form of images or hyperspectral data, such as EELS or 4D STEM, that contain information on a wide range of structural, physical, and chemical properties of…

Graph neural networks have been used for a variety of learning tasks, such as link prediction, node classification, and node clustering. Among them, link prediction is a relatively under-studied graph learning task, with current…

Owing to the remarkable capability of extracting effective graph embeddings, graph convolutional network (GCN) and its variants have been successfully applied to a broad range of tasks, such as node classification, link prediction, and…

Learning representations for graphs plays a critical role in a wide spectrum of downstream applications. In this paper, we summarize the limitations of the prior works in three folds: representation space, modeling dynamics and modeling…

The problem of learning the structure of a high dimensional graphical model from data has received considerable attention in recent years. In many applications such as sensor networks and proteomics it is often expensive to obtain samples…

The recent extension of permutation entropy and its derivatives to graph signals has opened up new horizons for the analysis of complex, high-dimensional systems evolving on networks. However, these measures are all fundamentally rooted in…

In this work, we propose an end-to-end graph network that learns forward and inverse models of particle-based physics using interpretable inductive biases. Physics-informed neural networks are often engineered to solve specific problems…

Extracting stimulus features from neuronal ensembles is of great interest to the development of neuroprosthetics that project sensory information directly to the brain via electrical stimulation. Machine learning strategies that optimize…

Neural network methods are increasingly applied to solve phase transition problems, particularly in identifying critical points in non-equilibrium phase transitions, offering more convenience compared to traditional methods. In this paper,…

We introduce a machine learning approach to determine the transition dynamics of silicon atoms on a single layer of carbon atoms, when stimulated by the electron beam of a scanning transmission electron microscope (STEM). Our method is…

Graph representation learning is a fundamental research issue and benefits a wide range of applications on graph-structured data. Conventional artificial neural network-based methods such as graph neural networks (GNNs) and variational…

State estimation is highly critical for accurately observing the dynamic behavior of the power grids and minimizing risks from cyber threats. However, existing state estimation methods encounter challenges in accurately capturing power…

We introduce a new class of auto-encoders for directed graphs, motivated by a direct extension of the Weisfeiler-Leman algorithm to pairs of node labels. The proposed model learns pairs of interpretable latent representations for the nodes…

Network embedding techniques inspired by word2vec represent an effective unsupervised relational learning model. Commonly, by means of a Skip-Gram procedure, these techniques learn low dimensional vector representations of the nodes in a…

Graph neural networks (GNNs) achieve strong performance on graph learning tasks, but training on large-scale networks remains computationally challenging. Transferability results show that GNNs with fixed weights can generalize from smaller…