相关论文: GraphCL-DTA: a graph contrastive learning with mol…

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…

Molecular property prediction is a key component of AI-driven drug discovery and molecular characterization learning. Despite recent advances, existing methods still face challenges such as limited ability to generalize, and inadequate…

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…

The discovery of drug-target interactions (DTIs) plays a crucial role in pharmaceutical development. The deep learning model achieves more accurate results in DTI prediction due to its ability to extract robust and expressive features from…

Drug combination therapy is a well-established strategy for disease treatment with better effectiveness and less safety degradation. However, identifying novel drug combinations through wet-lab experiments is resource intensive due to the…

Drug target interaction (DTI) prediction is a cornerstone of computational drug discovery, enabling rational design, repurposing, and mechanistic insights. While deep learning has advanced DTI modeling, existing approaches primarily rely on…

Graph-level representations are critical in various real-world applications, such as predicting the properties of molecules. But in practice, precise graph annotations are generally very expensive and time-consuming. To address this issue,…

Graph contrastive learning is usually performed by first conducting Graph Data Augmentation (GDA) and then employing a contrastive learning pipeline to train GNNs. As we know that GDA is an important issue for graph contrastive learning.…

Molecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining and validating current methods. Existing molecular property…

Consider two sets of entities and their members' mutual affinity values, say drug-target affinities (DTA). Drugs and targets are said to interact in their effects on DTAs if drug's effect on it depends on the target. Presence of interaction…

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…

Motivation: Predicting Drug-Target Interaction (DTI) is a well-studied topic in bioinformatics due to its relevance in the fields of proteomics and pharmaceutical research. Although many machine learning methods have been successfully…

Predicting drug-target affinity is fundamental to virtual screening and lead optimization. However, existing deep models often suffer from representation collapse in stringent cold-start regimes, where the scarcity of labels and domain…

Due to cancer's complex nature and variable response to therapy, precision oncology informed by omics sequence analysis has become the current standard of care. However, the amount of data produced for each patients makes it difficult to…

Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the…

Motivation: Predicting the drug-target interaction is crucial for drug discovery as well as drug repurposing. Machine learning is commonly used in drug-target affinity (DTA) problem. However, machine learning model faces the cold-start…

As graph representation learning often suffers from label scarcity problems in real-world applications, researchers have proposed graph domain adaptation (GDA) as an effective knowledge-transfer paradigm across graphs. In particular, to…

Relational Deep Learning (RDL) is an emerging paradigm that leverages Graph Neural Network principles to learn directly from relational databases by representing them as heterogeneous graphs. However, existing RDL models typically rely on…

Graph contrastive learning (GCL) aims to learn discriminative semantic invariance by contrasting different views of the same graph that share critical topological patterns. However, existing GCL approaches with structural augmentations…

Motivation: Drug discovery demands rapid quantification of compound-protein interaction (CPI). However, there is a lack of methods that can predict compound-protein affinity from sequences alone with high applicability, accuracy, and…