相关论文: Evaluating Self-Supervised Learning for Molecular …

MatSSL is a streamlined self-supervised learning (SSL) architecture that employs Gated Feature Fusion at each stage of the backbone to integrate multi-level representations effectively. Current micrograph analysis of metallic materials…

Graph Self-Supervised Learning (GSSL) offers a powerful paradigm for learning graph representations without labeled data. However, existing work assumes clean, manually curated graphs. Recent advances in NLP enable the large-scale automatic…

Graph Transformers have recently attracted attention for molecular property prediction by combining the inductive biases of graph neural networks (GNNs) with the global receptive field of Transformers. However, many existing hybrid…

Graph Neural Networks (GNNs) are powerful deep learning methods for Non-Euclidean data. Popular GNNs are message-passing algorithms (MPNNs) that aggregate and combine signals in a local graph neighborhood. However, shallow MPNNs tend to…

Subgraph representation learning based on Graph Neural Network (GNN) has exhibited broad applications in scientific advancements, such as predictions of molecular structure-property relationships and collective cellular function. In…

Benefiting from the powerful expressive capability of graphs, graph-based approaches have achieved impressive performance in various biomedical applications. Most existing methods tend to define the adjacency matrix among samples manually…

Graph representation learning has now become the de facto standard when handling graph-structured data, with the framework of message-passing graph neural networks (MPNN) being the most prevailing algorithmic tool. Despite its popularity,…

Self-supervised learning (SSL) is a machine learning approach where the data itself provides supervision, eliminating the need for external labels. The model is forced to learn about the data structure or context by solving a pretext task.…

Multivariate time-series data in fields like healthcare and industry are informative but challenging due to high dimensionality and lack of labels. Recent self-supervised learning methods excel in learning rich representations without…

Recently many efforts have been devoted to applying graph neural networks (GNNs) to molecular property prediction which is a fundamental task for computational drug and material discovery. One of major obstacles to hinder the successful…

Molecular Representation Learning is essential to solving many drug discovery and computational chemistry problems. It is a challenging problem due to the complex structure of molecules and the vast chemical space. Graph representations of…

Traditional Graph Neural Network (GNN), as a graph representation learning method, is constrained by label information. However, Graph Contrastive Learning (GCL) methods, which tackle the label problem effectively, mainly focus on the…

Self-Supervised Learning (SSL) methods harness the concept of semantic invariance by utilizing data augmentation strategies to produce similar representations for different deformations of the same input. Essentially, the model captures the…

Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D…

Textual graphs are ubiquitous in real-world applications, featuring rich text information with complex relationships, which enables advanced research across various fields. Textual graph representation learning aims to generate…

Our work introduces an innovative approach to graph learning by leveraging Hyperdimensional Computing. Graphs serve as a widely embraced method for conveying information, and their utilization in learning has gained significant attention.…

With the rapid increase of compound databases available in medicinal and material science, there is a growing need for learning representations of molecules in a semi-supervised manner. In this paper, we propose an unsupervised hierarchical…

Graph-level clustering is a fundamental task of data mining, aiming at dividing unlabeled graphs into distinct groups. However, existing deep methods that are limited by pooling have difficulty extracting diverse and complex graph structure…

With the consolidation of deep learning in drug discovery, several novel algorithms for learning molecular representations have been proposed. Despite the interest of the community in developing new methods for learning molecular embeddings…

Deep graph embedding is an important approach for community discovery. Deep graph neural network with self-supervised mechanism can obtain the low-dimensional embedding vectors of nodes from unlabeled and unstructured graph data. The…