相关论文: Modeling All-Atom Glycan Structures via Hierarchic…

Sequences of nucleotides (for DNA and RNA) or amino acids (for proteins) are central objects in biology. Among the most important computational problems is that of sequence alignment, i.e. arranging sequences from different organisms in…

Graph-structured data is ubiquitous in the world which models complex relationships between objects, enabling various Web applications. Daily influxes of unlabeled graph data on the Web offer immense potential for these applications. Graph…

Contemporary graph learning algorithms are not well-defined for large molecules since they do not consider the hierarchical interactions among the atoms, which are essential to determine the molecular properties of macromolecules. In this…

Within the framework of Gaussian graphical models, a prior distribution for the underlying graph is introduced to induce a block structure in the adjacency matrix of the graph and learning relationships between fixed groups of variables. A…

Gaussian graphical models (GGMs) are widely used for statistical modeling, because of ease of inference and the ubiquitous use of the normal distribution in practical approximations. However, they are also known for their limited modeling…

Since the introduction of artificial intelligence in medicinal chemistry, the necessity has emerged to analyse how molecular property variation is modulated by either single atoms or chemical groups. In this paper, we propose to train…

Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and polymorphism is arguably the biggest obstacle on the way. We tackle this challenge in the difficult case of the…

Heterogeneous graph neural networks (HeteGNNs) have demonstrated strong abilities to learn node representations by effectively extracting complex structural and semantic information in heterogeneous graphs. Most of the prevailing HeteGNNs…

Graph Neural Networks (GNNs) have become powerful tools for learning from graph-structured data, finding applications across diverse domains. However, as graph sizes and connectivity increase, standard GNN training methods face significant…

Application of artificial intelligence (AI) has been ubiquitous in the growth of research in the areas of basic sciences. Frequent use of machine learning (ML) and deep learning (DL) based methodologies by researchers has resulted in…

This paper proposes a GeneraLIst encoder-Decoder (GLID) pre-training method for better handling various downstream computer vision tasks. While self-supervised pre-training approaches, e.g., Masked Autoencoder, have shown success in…

In molecular dynamics (MD), systems are molecules made up of atoms, and the aim is to determine their evolution over time. MD is based on a numerical resolution algorithm, whose role is to apply the forces generated by the various…

Predicting the properties of a molecule from its structure is a challenging task. Recently, deep learning methods have improved the state of the art for this task because of their ability to learn useful features from the given data. By…

Graph Neural Networks (GNNs) have emerged as powerful tools for predicting material properties, yet they often struggle to capture many-body interactions and require extensive manual feature engineering. Here, we present EOSnet (Embedded…

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…

Question Answering over Knowledge Graph (KGQA) aims to seek answer entities for the natural language question from a large-scale Knowledge Graph~(KG). To better perform reasoning on KG, recent work typically adopts a pre-trained language…

Graph neural networks (GNNs) emerged recently as a standard toolkit for learning from data on graphs. Current GNN designing works depend on immense human expertise to explore different message-passing mechanisms, and require manual…

Commonsense question answering has demonstrated considerable potential across various applications like assistants and social robots. Although fully fine-tuned pre-trained Language Models(LM) have achieved remarkable performance in…

Integrating data from heterogeneous sources is often modeled as merging graphs. Given two or more 'compatible', but not-isomorphic graphs, the first step is to identify a graph alignment, where a potentially partial mapping of vertices…

We apply a temporal edge prediction model for weighted dynamic graphs to predict time-dependent changes in molecular structure. Each molecule is represented as a complete graph in which each atom is a vertex and all vertex pairs are…