相关论文: Graph Transformation Policy Network for Chemical R…

Multi-scale biomedical knowledge networks are expanding with emerging experimental technologies that generates multi-scale biomedical big data. Link prediction is increasingly used especially in bipartite biomedical networks to identify…

Graph Neural Networks (GNNs) have revolutionized the field of graph learning by learning expressive graph representations from massive graph data. As a common pattern to train powerful GNNs, the "pre-training, adaptation" scheme first…

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

The particle-flow (PF) algorithm is used in general-purpose particle detectors to reconstruct a comprehensive particle-level view of the collision by combining information from different subdetectors. A graph neural network (GNN) model,…

The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which mimics chemical reasoning and formalises reaction prediction as…

It has been recently shown that general policies for many classical planning domains can be expressed and learned in terms of a pool of features defined from the domain predicates using a description logic grammar. At the same time, most…

Graph neural networks (GNNs) are one of the most popular research topics for deep learning. GNN methods typically have been designed on top of the graph signal processing theory. In particular, diffusion equations have been widely used for…

Attributed networks nowadays are ubiquitous in a myriad of high-impact applications, such as social network analysis, financial fraud detection, and drug discovery. As a central analytical task on attributed networks, node classification…

Graph representation learning has become a crucial task in machine learning and data mining due to its potential for modeling complex structures such as social networks, chemical compounds, and biological systems. Spiking neural networks…

Graph Neural Networks (GNNs) have become the state-of-the-art method for many applications on graph structured data. GNNs are a model for graph representation learning, which aims at learning to generate low dimensional node embeddings that…

Graph Neural Networks (GNN) are a promising technique for bridging differential programming and combinatorial domains. GNNs employ trainable modules which can be assembled in different configurations that reflect the relational structure of…

Machine learning methods have a long history of applications in high energy physics (HEP). Recently, there is a growing interest in exploiting these methods to reconstruct particle signatures from raw detector data. In order to benefit from…

A graph neural network (GNN) for image understanding based on multiple cues is proposed in this paper. Compared to traditional feature and decision fusion approaches that neglect the fact that features can interact and exchange information,…

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…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Traditional methods like Graph Convolutional Networks (GCNs) face challenges with limited data and class imbalance, leading to suboptimal performance in graph classification tasks during toxicity prediction of molecules as a whole. To…

Graph Neural Networks (GNNs) have emerged as a prominent framework for graph mining, leading to significant advances across various domains. Stemmed from the node-wise representations of GNNs, existing explanation studies have embraced the…

The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…

Graph neural networks (GNN) are very popular methods in machine learning and have been applied very successfully to the prediction of the properties of molecules and materials. First-order GNNs are well known to be incomplete, i.e., there…

Discovering new materials better suited to specific purposes is an important issue in improving the quality of human life. Here, a neural network that creates molecules that meet some desired conditions based on a deep understanding of…