相关论文: Improving Molecular Contrastive Learning via Fault…

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…

Recent years have seen a rapid growth of utilizing graph neural networks (GNNs) in the biomedical domain for tackling drug-related problems. However, like any other deep architectures, GNNs are data hungry. While requiring labels in real…

Molecular representation learning contributes to multiple downstream tasks such as molecular property prediction and drug design. To properly represent molecules, graph contrastive learning is a promising paradigm as it utilizes…

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…

Trapped by the label scarcity in molecular property prediction and drug design, graph contrastive learning (GCL) came forward. Leading contrastive learning works show two kinds of view generators, that is, random or learnable data…

Graph contrastive learning (GCL) has recently achieved substantial advancements. Existing GCL approaches compare two different ``views'' of the same graph in order to learn node/graph representations. The underlying assumption of these…

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…

Graph contrastive learning (GCL) has attracted a surge of attention due to its superior performance for learning node/graph representations without labels. However, in practice, the underlying class distribution of unlabeled nodes for the…

Contrastive Learning (CL) has emerged as a dominant technique for unsupervised representation learning which embeds augmented versions of the anchor close to each other (positive samples) and pushes the embeddings of other samples…

We present a collaborative learning method called Mutual Contrastive Learning (MCL) for general visual representation learning. The core idea of MCL is to perform mutual interaction and transfer of contrastive distributions among a cohort…

Graph Neural Networks (GNNs) have received extensive research attention due to their powerful information aggregation capabilities. Despite the success of GNNs, most of them suffer from the popularity bias issue in a graph caused by a small…

Accurate molecular property prediction requires integrating complementary information from molecular structure and chemical semantics. In this work, we propose LGM-CL, a local-global multimodal contrastive learning framework that jointly…

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…

Recent work has shown the potential of graph neural networks to efficiently predict material properties, enabling high-throughput screening of materials. Training these models, however, often requires large quantities of labelled data,…

Self-Supervised Contrastive Learning has proven effective in deriving high-quality representations from unlabeled data. However, a major challenge that hinders both unimodal and multimodal contrastive learning is feature suppression, a…

Leveraging domain knowledge including fingerprints and functional groups in molecular representation learning is crucial for chemical property prediction and drug discovery. When modeling the relation between graph structure and molecular…

Graph Neural Networks (GNNs) have achieved great success in learning graph representations and thus facilitating various graph-related tasks. However, most GNN methods adopt a supervised learning setting, which is not always feasible in…

Molecule representation learning (MRL) methods aim to embed molecules into a real vector space. However, existing SMILES-based (Simplified Molecular-Input Line-Entry System) or GNN-based (Graph Neural Networks) MRL methods either take…

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…

This paper presents SimCLR: a simple framework for contrastive learning of visual representations. We simplify recently proposed contrastive self-supervised learning algorithms without requiring specialized architectures or a memory bank.…