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

Graph self-supervised learning (GSSL) has demonstrated strong potential for generating expressive graph embeddings without the need for human annotations, making it particularly valuable in domains with high labeling costs such as molecular…

Predicting molecular properties with data-driven methods has drawn much attention in recent years. Particularly, Graph Neural Networks (GNNs) have demonstrated remarkable success in various molecular generation and prediction tasks. In…

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…

To mitigate the suboptimal nature of graph structure, Graph Structure Learning (GSL) has emerged as a promising approach to improve graph structure and boost performance in downstream tasks. Despite the proposal of numerous GSL methods, the…

Self-supervised learning (SSL) plays a central role in molecular representation learning. Yet, many recent innovations in masking-based pretraining are introduced as heuristics and lack principled evaluation, obscuring which design choices…

Semi-supervised learning (SSL) has tremendous value in practice due to its ability to utilize both labeled data and unlabelled data. An important class of SSL methods is to naturally represent data as graphs such that the label information…

Molecular graph representation learning is a fundamental problem in modern drug and material discovery. Molecular graphs are typically modeled by their 2D topological structures, but it has been recently discovered that 3D geometric…

Graph convolutional networks (GCNs) allow us to learn topologically-aware node embeddings, which can be useful for classification or link prediction. However, they are unable to capture long-range dependencies between nodes without adding…

Graph representation learning is a fast-growing field where one of the main objectives is to generate meaningful representations of graphs in lower-dimensional spaces. The learned embeddings have been successfully applied to perform various…

Traditional Graph Self-Supervised Learning (GSSL) struggles to capture complex structural properties well. This limitation stems from two main factors: (1) the inadequacy of conventional Graph Neural Networks (GNNs) in representing…

Self-supervised learning has shown its promising capability in graph representation learning in recent work. Most existing pre-training strategies usually choose the popular Graph neural networks (GNNs), which can be seen as a special form…

Recognizing multiple labels of images is a practical and challenging task, and significant progress has been made by searching semantic-aware regions and modeling label dependency. However, current methods cannot locate the semantic regions…

Graph Self-Supervised Learning (GSSL) has emerged as a powerful paradigm for generating high-quality representations for graph-structured data. While multi-scale graph contrastive learning has received increasing attention, many existing…

Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in…

Graph representation learning (GRL) has emerged as a powerful technique for solving graph analytics tasks. It can effectively convert discrete graph data into a low-dimensional space where the graph structural information and graph…

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 learning (MRL) is a key step to build the connection between machine learning and chemical science. In particular, it encodes molecules as numerical vectors preserving the molecular structures and features, on top…

Representing a graph as a vector is a challenging task; ideally, the representation should be easily computable and conducive to efficient comparisons among graphs, tailored to the particular data and analytical task at hand. Unfortunately,…

Attempting to fully exploit the rich information of topological structure and node features for attributed graph, we introduce self-supervised learning mechanism to graph representation learning and propose a novel Self-supervised Consensus…

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…