相关论文: Molecular Joint Representation Learning via Multi-…

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…

Benefiting from the powerful expressive capability of graphs, graph-based approaches have been popularly applied to handle multi-modal medical data and achieved impressive performance in various biomedical applications. For disease…

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular…

Multimodal learning combines multiple data modalities, broadening the types and complexity of data our models can utilize: for example, from plain text to image-caption pairs. Most multimodal learning algorithms focus on modeling simple…

Capturing molecular knowledge with representation learning approaches holds significant potential in vast scientific fields such as chemistry and life science. An effective and generalizable molecular representation is expected to capture…

Multi-modal learning is a fast growing area in artificial intelligence. It tries to help machines understand complex things by combining information from different sources, like images, text, and audio. By using the strengths of each…

Benefiting from the powerful expressive capability of graphs, graph-based approaches have achieved impressive performance in various biomedical applications. Most existing methods tend to define the adjacency matrix among samples manually…

Molecular language modeling tasks such as molecule captioning have been recognized for their potential to further understand molecular properties that can aid drug discovery or material synthesis based on chemical reactions. Unlike the…

Biomedical Knowledge Graphs (BKGs) integrate diverse datasets to elucidate complex relationships within the biomedical field. Effective link prediction on these graphs can uncover valuable connections, such as potential novel drug-disease…

As they carry great potential for modeling complex interactions, graph neural network (GNN)-based methods have been widely used to predict quantum mechanical properties of molecules. Most of the existing methods treat molecules as molecular…

Graph Transformers have recently attracted attention for molecular property prediction by combining the inductive biases of graph neural networks (GNNs) with the global receptive field of Transformers. However, many existing hybrid…

Molecular property prediction is a crucial foundation for drug discovery. In recent years, pre-trained deep learning models have been widely applied to this task. Some approaches that incorporate prior biological domain knowledge into the…

Nowadays, numerous online platforms can be described as multi-modal heterogeneous networks (MMHNs), such as Douban's movie networks and Amazon's product review networks. Accurately categorizing nodes within these networks is crucial for…

Predicting molecular properties is essential for drug discovery, and computational methods can greatly enhance this process. Molecular graphs have become a focus for representation learning, with Graph Neural Networks (GNNs) widely used.…

Molecular representation learning is pivotal in predicting molecular properties and advancing drug design. Traditional methodologies, which predominantly rely on homogeneous graph encoding, are limited by their inability to integrate…

Molecular generation plays an important role in drug discovery and materials science, especially in data-scarce scenarios where traditional generative models often struggle to achieve satisfactory conditional generalization. To address this…

The simplified molecular-input line-entry system (SMILES) is the most popular representation of chemical compounds. Therefore, many SMILES-based molecular property prediction models have been developed. In particular, transformer-based…

Malignant brain tumors have become an aggressive and dangerous disease that leads to death worldwide.Multi-modal MRI data is crucial for accurate brain tumor segmentation, but missing modalities common in clinical practice can severely…

Due to its complexity, graph learning-based multi-modal integration and classification is one of the most challenging obstacles for disease prediction. To effectively offset the negative impact between modalities in the process of…

Molecular representation learning plays an essential role in cheminformatics. Recently, language model-based approaches have gained popularity as an alternative to traditional expert-designed features to encode molecules. However, these…