相关论文: Graph neural network-based structural classificati…

The difficult problem of relating the static structure of glassy liquids and their dynamics is a good target for Machine Learning, an approach which excels at finding complex patterns hidden in data. Indeed, this approach is currently a hot…

Predicting the local dynamics of supercooled liquids based purely on local structure is a key challenge in our quest for understanding glassy materials. Recent years have seen an explosion of methods for making such a prediction, often via…

Graph attention networks learn neighbor importance through data-dependent coefficients, but standard layers lack explicit control over unreliable feature dimensions and use fixed sharpness of attention coefficient distributions. This paper…

In this study, we demonstrate the generalizability of graph neural networks in predicting the dynamic heterogeneity of model glass-forming liquids across different temperatures. While previous approaches have often been limited to making…

Graph neural networks (GNNs) aim to learn well-trained representations in a lower-dimension space for downstream tasks while preserving the topological structures. In recent years, attention mechanism, which is brilliant in the fields of…

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…

Glass transitions are widely observed in various types of soft matter systems. However, the physical mechanism of these transitions remains {elusive}, despite years of ambitious research. In particular, an important unanswered question is…

Around a glass transition, the dynamics of a supercooled liquid dramatically slow down, exhibited by caging of particles, while the structural changes remain subtle. In alternative to recent machine learning studies searching for structural…

Understanding the dynamic processes of the glassy system continues to be challenging. Recent advances have shown the power of graph neural networks (GNNs) for determining the correlation between structure and dynamics in the glassy system.…

In the quest to understand how structure and dynamics are connected in glasses, a number of machine learning based methods have been developed that predict dynamics in supercooled liquids. These methods include both increasingly complex…

Few questions in condensed matter science have proven as difficult to unravel as the interplay between structure and dynamics in supercooled liquids and glasses. The conundrum: close to the glass transition, the dynamics slow down…

Graph Neural Networks (GNNs) have shown tremendous strides in performance for graph-structured problems especially in the domains of natural language processing, computer vision and recommender systems. Inspired by the success of the…

The success of machine learning (ML) in materials property prediction depends heavily on how the materials are represented for learning. Two dominant families of material descriptors exist, one that encodes crystal structure in the…

It is difficult to quantify structure-property relationships and to identify structural features of complex materials. The characterization of amorphous materials is especially challenging because their lack of long-range order makes it…

The Transformer architecture has gained growing attention in graph representation learning recently, as it naturally overcomes several limitations of graph neural networks (GNNs) by avoiding their strict structural inductive biases and…

Graph neural networks (GNNs) learn the representation of graph-structured data, and their expressiveness can be further enhanced by inferring node relations for propagation. Attention-based GNNs infer neighbor importance to manipulate the…

Graph Neural Networks (GNNs) have attracted increasing attention in recent years and have achieved excellent performance in semi-supervised node classification tasks. The success of most GNNs relies on one fundamental assumption, i.e., the…

Machine learning (ML) methods have gained increasing popularity in exploring and developing new materials. More specifically, graph neural network (GNN) has been applied in predicting material properties. In this work, we develop a novel…

All liquids are topologically disordered materials; however, the degree of disorder can vary as a result of internal fluctuations in structure and topology. These fluctuations depend on both the composition and temperature of the system.…

Recent developments in machine learning have enabled accurate predictions of the dynamics of slow structural relaxation in glass-forming systems. However, existing machine-learning models for these tasks are mostly designed such that they…