相关论文: Graph Contrastive Learning for Materials

Bundle recommendation aims to provide a bundle of items to satisfy the user preference on e-commerce platform. Existing successful solutions are based on the contrastive graph learning paradigm where graph neural networks (GNNs) are…

Graph contrastive learning (GCL), as a popular approach to graph self-supervised learning, has recently achieved a non-negligible effect. To achieve superior performance, the majority of existing GCL methods elaborate on graph data…

Contrastive learning has been widely applied to graph representation learning, where the view generators play a vital role in generating effective contrastive samples. Most of the existing contrastive learning methods employ pre-defined…

Contrastive learning allows us to flexibly define powerful losses by contrasting positive pairs from sets of negative samples. Recently, the principle has also been used to learn cross-modal embeddings for video and text, yet without…

Machine Learning models have emerged as a powerful tool for fast and accurate prediction of different crystalline properties. Exiting state-of-the-art models rely on a single modality of crystal data i.e. crystal graph structure, where they…

The graph contrastive learning (GCL) framework has gained remarkable achievements in graph representation learning. However, similar to graph neural networks (GNNs), GCL models are susceptible to graph structural attacks. As an unsupervised…

Machine learning (ML) models have emerged as powerful tools for accelerating materials discovery and design by enabling accurate predictions of properties from compositional and structural data. These capabilities are vital for developing…

Supervised learning with deep models has tremendous potential for applications in materials science. Recently, graph neural networks have been used in this context, drawing direct inspiration from models for molecules. However, materials…

Graph convolutional neural networks (GCNNs) have become a machine learning workhorse for screening the chemical space of crystalline materials in fields such as catalysis and energy storage, by predicting properties from structures.…

Contrastive learning is an efficient approach to self-supervised representation learning. Although recent studies have made progress in the theoretical understanding of contrastive learning, the investigation of how to characterize the…

Graph representation learning has emerged as a powerful technique for addressing real-world problems. Various downstream graph learning tasks have benefited from its recent developments, such as node classification, similarity search, and…

Existing studies show that node representations generated by graph neural networks (GNNs) are vulnerable to adversarial attacks, such as unnoticeable perturbations of adjacent matrix and node features. Thus, it is requisite to learn robust…

Graph neural network (GNN) is a powerful learning approach for graph-based recommender systems. Recently, GNNs integrated with contrastive learning have shown superior performance in recommendation with their data augmentation schemes,…

Recently, some contrastive learning methods have been proposed to simultaneously learn representations and clustering assignments, achieving significant improvements. However, these methods do not take the category information and…

Multimodal models, such as the Contrastive Language-Image Pre-training (CLIP) model, have demonstrated remarkable success in aligning visual and linguistic representations. However, these models exhibit limitations when applied to…

This paper studies the problem of graph-level clustering, which is a novel yet challenging task. This problem is critical in a variety of real-world applications such as protein clustering and genome analysis in bioinformatics. Recent years…

Graph contrastive learning (GCL) has emerged as a pivotal technique in the domain of graph representation learning. A crucial aspect of effective GCL is the caliber of generated positive and negative samples, which is intrinsically dictated…

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…

Contrastive learning methods based on InfoNCE loss are popular in node representation learning tasks on graph-structured data. However, its reliance on data augmentation and its quadratic computational complexity might lead to inconsistency…

Graph neural networks are widely used in machine learning applied to chemistry, and in particular for material science discovery. For crystalline materials, however, generating graph-based representation from geometrical information for…