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

Many machine learning tasks can benefit from external knowledge. Large knowledge graphs store such knowledge, and embedding methods can be used to distill it into ready-to-use vector representations for downstream applications. For this…

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…

The quest for accurate prediction of drug molecule properties poses a fundamental challenge in the realm of Artificial Intelligence Drug Discovery (AIDD). An effective representation of drug molecules emerges as a pivotal component in this…

This paper studies unsupervised/self-supervised whole-graph representation learning, which is critical in many tasks such as molecule properties prediction in drug and material discovery. Existing methods mainly focus on preserving the…

Machine learning techniques have recently been adopted in various applications in medicine, biology, chemistry, and material engineering. An important task is to predict the properties of molecules, which serves as the main subroutine in…

Self supervised learning (SSL) is a machine learning paradigm where models learn to understand the underlying structure of data without explicit supervision from labeled samples. The acquired representations from SSL have demonstrated…

Graph representation learning (GRL) is a fundamental task in machine learning, aiming to encode high-dimensional graph-structured data into low-dimensional vectors. Self-supervised learning (SSL) methods are widely used in GRL because they…

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

Graph classification is a challenging problem owing to the difficulty in quantifying the similarity between graphs or representing graphs as vectors, though there have been a few methods using graph kernels or graph neural networks (GNNs).…

Geometric deep learning (GDL) has demonstrated huge power and enormous potential in molecular data analysis. However, a great challenge still remains for highly efficient molecular representations. Currently, covalent-bond-based molecular…

Enhancing accurate molecular property prediction relies on effective and proficient representation learning. It is crucial to incorporate diverse molecular relationships characterized by multi-similarity (self-similarity and relative…

Graph representation learning has attracted a surge of interest recently, whose target at learning discriminant embedding for each node in the graph. Most of these representation methods focus on supervised learning and heavily depend on…

This paper studies the problem of conducting self-supervised learning for node representation learning on graphs. Most existing self-supervised learning methods assume the graph is homophilous, where linked nodes often belong to the same…

Self-supervised learning (SSL) is a method that learns the data representation by utilizing supervision inherent in the data. This learning method is in the spotlight in the drug field, lacking annotated data due to time-consuming and…

We propose Graph Contrastive Learning (GraphCL), a general framework for learning node representations in a self supervised manner. GraphCL learns node embeddings by maximizing the similarity between the representations of two randomly…

Molecular property prediction refers to the task of labeling molecules with some biochemical properties, playing a pivotal role in the drug discovery and design process. Recently, with the advancement of machine learning, deep…

Graph representation learning (GRL) makes considerable progress recently, which encodes graphs with topological structures into low-dimensional embeddings. Meanwhile, the time-consuming and costly process of annotating graph labels manually…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Predicting molecular properties is essential for drug discovery, and computational methods can greatly enhance this process. Molecular graphs have become a focus for representation learning, with Graph Neural Networks (GNNs) widely used.…

The rise of self-supervised learning, which operates without the need for labeled data, has garnered significant interest within the graph learning community. This enthusiasm has led to the development of numerous Graph Contrastive Learning…