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Illuminating the interconnections between drugs and genes is an important topic in drug development and precision medicine. Currently, computational predictions of drug-gene interactions mainly focus on the binding interactions without…

Accurate prediction of protein-ligand interactions is essential for computer-aided drug discovery. However, existing methods often fail to capture solvent-dependent conformational changes and lack the ability to jointly learn multiple…

Property prediction plays an important role in material discovery. As an initial step to eventually develop a foundation model for material science, we introduce a new autoencoder called the MHG-GNN, which combines graph neural network…

The classification of medical images is a pivotal aspect of disease diagnosis, often enhanced by deep learning techniques. However, traditional approaches typically focus on unimodal medical image data, neglecting the integration of diverse…

Molecular representation learning (MRL) is a fundamental task for drug discovery. However, previous deep-learning (DL) methods focus excessively on learning robust inner-molecular representations by mask-dominated pretraining framework,…

Molecular property prediction with deep learning has gained much attention over the past years. Owing to the scarcity of labeled molecules, there has been growing interest in self-supervised learning methods that learn generalizable…

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine…

Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…

Graph contrastive learning has emerged as a powerful technique for learning graph representations that are robust and discriminative. However, traditional approaches often neglect the critical role of subgraph structures, particularly the…

A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional…

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…

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…

Due to the rise in antimicrobial resistance, identifying novel compounds with antibiotic potential is crucial for combatting this global health issue. However, traditional drug development methods are costly and inefficient. Recognizing the…

Deep clustering has shown its promising capability in joint representation learning and clustering via deep neural networks. Despite the significant progress, the existing deep clustering works mostly utilize some distribution-based…

The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…

Masked image modeling (MIM) learns representations with remarkably good fine-tuning performances, overshadowing previous prevalent pre-training approaches such as image classification, instance contrastive learning, and image-text…

Multimodal Attributed Graphs (MMAGs) are an expressive data model for representing the complex interconnections among entities that associate attributes from multiple data modalities (text, images, etc.). Clustering over such data finds…

The integration of Artificial Intelligence (AI) into the field of drug discovery has been a growing area of interdisciplinary scientific research. However, conventional AI models are heavily limited in handling complex biomedical structures…

The integration of different imaging modalities, such as structural, diffusion tensor, and functional magnetic resonance imaging, with deep learning models has yielded promising outcomes in discerning phenotypic characteristics and…

In the age of big data, the demand for hidden information mining in technological intellectual property is increasing in discrete countries. Definitely, a considerable number of graph learning algorithms for technological intellectual…