相关论文: Knowledge-aware Contrastive Molecular Graph Learni…

Knowledge graphs represent factual knowledge about the world as relationships between concepts and are critical for intelligent decision making in enterprise applications. New knowledge is inferred from the existing facts in the knowledge…

Knowledge distillation (KD) techniques have emerged as a powerful tool for transferring expertise from complex teacher models to lightweight student models, particularly beneficial for deploying high-performance models in…

How to obtain informative representations of molecules is a crucial prerequisite in AI-driven drug design and discovery. Recent researches abstract molecules as graphs and employ Graph Neural Networks (GNNs) for molecular representation…

Despite the remarkable success of deep neural networks (DNNs) in computer vision, they fail to remain high-performing when facing distribution shifts between training and testing data. In this paper, we propose Knowledge-Guided Visual…

In clinical treatment, identifying potential adverse reactions of drugs can help assist doctors in making medication decisions. In response to the problems in previous studies that features are high-dimensional and sparse, independent…

We investigate node representation learning on text-attributed graphs (TAGs), where nodes are associated with text information. Although recent studies on graph neural networks (GNNs) and pretrained language models (PLMs) have exhibited…

Knowledge Graph Embedding models have become an important area of machine learning.Those models provide a latent representation of entities and relations in a knowledge graph which can then be used in downstream machine learning tasks such…

In recent years, deep learning on graphs has achieved remarkable success in various domains. However, the reliance on annotated graph data remains a significant bottleneck due to its prohibitive cost and time-intensive nature. To address…

Graph unlearning aims to remove a subset of graph entities (i.e. nodes and edges) from a graph neural network (GNN) trained on the graph. Unlike machine unlearning for models trained on Euclidean-structured data, effectively unlearning a…

Cognitive diagnosis (CD) utilizes students' existing studying records to estimate their mastery of unknown knowledge concepts, which is vital for evaluating their learning abilities. Accurate CD is extremely challenging because CD is…

Predicting medications is a crucial task in many intelligent healthcare systems. It can assist doctors in making informed medication decisions for patients according to electronic medical records (EMRs). However, medication prediction is a…

Graph representation learning received increasing attentions in recent years. Most of existing methods ignore the complexity of the graph structures and restrict graphs in a single constant-curvature representation space, which is only…

The combination of deep learning algorithm and materials science has made significant progress in predicting novel materials and understanding various behaviours of materials. Here, we introduced a new model called as the Crystal…

Reasoning on the knowledge graph (KG) aims to infer new facts from existing ones. Methods based on the relational path have shown strong, interpretable, and transferable reasoning ability. However, paths are naturally limited in capturing…

Graph contrastive learning (GCL) has demonstrated great promise for learning generalizable graph representations from unlabeled data. However, conventional GCL approaches face two critical limitations: (1) the restricted expressive capacity…

This paper proposes a new Quantum Spatial Graph Convolutional Neural Network (QSGCNN) model that can directly learn a classification function for graphs of arbitrary sizes. Unlike state-of-the-art Graph Convolutional Neural Network (GCNN)…

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…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Graph representation learning has emerged as a cornerstone for tasks like node classification and link prediction, yet prevailing self-supervised learning (SSL) methods face challenges such as computational inefficiency, reliance on…

This study presents a novel Machine Learning Algorithm, named Chemical Environment Graph Neural Network (ChemGNN), designed to accelerate materials property prediction and advance new materials discovery. Graphitic carbon nitride (g-C3N4)…