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

In drug-discovery-related tasks such as virtual screening, machine learning is emerging as a promising way to predict molecular properties. Conventionally, molecular fingerprints (numerical representations of molecules) are calculated…

Accurate molecular property prediction (MPP) is a critical step in modern drug development. However, the scarcity of experimental validation data poses a significant challenge to AI-driven research paradigms. Under few-shot learning…

Since Multimodal Emotion Recognition in Conversation (MERC) can be applied to public opinion monitoring, intelligent dialogue robots, and other fields, it has received extensive research attention in recent years. Unlike traditional…

Conversational Recommender Systems (CRSs) aim to provide personalized recommendations by interacting with users through conversations. Most existing studies of CRS focus on extracting user preferences from conversational contexts. However,…

In this study, we introduce a multi-modal approach that efficiently integrates multi-scale clinical and dermoscopy features within a single network, thereby substantially reducing model parameters. The proposed method includes three novel…

Multimodal datasets contain an enormous amount of relational information, which grows exponentially with the introduction of new modalities. Learning representations in such a scenario is inherently complex due to the presence of multiple…

Learning representations of multimodal data that are both informative and robust to missing modalities at test time remains a challenging problem due to the inherent heterogeneity of data obtained from different channels. To address it, we…

Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

Multimodal Large Language Models (MLLMs) have demonstrated remarkable capabilities in representing and understanding diverse modalities. However, they typically focus on modality alignment in a pairwise manner while overlooking structural…

Multimodal brain networks characterize complex connectivities among different brain regions from both structural and functional aspects and provide a new means for mental disease analysis. Recently, Graph Neural Networks (GNNs) have become…

Multimodal data pervades various domains, including healthcare, social media, and transportation, where multimodal graphs play a pivotal role. Machine learning on multimodal graphs, referred to as multimodal graph learning (MGL), is…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

Molecular relational learning, whose goal is to learn the interaction behavior between molecular pairs, got a surge of interest in molecular sciences due to its wide range of applications. Recently, graph neural networks have recently shown…

Graph self-supervised learning (GSSL) has demonstrated strong potential for generating expressive graph embeddings without the need for human annotations, making it particularly valuable in domains with high labeling costs such as molecular…

Molecular graph representation learning is a fundamental problem in modern drug and material discovery. Molecular graphs are typically modeled by their 2D topological structures, but it has been recently discovered that 3D geometric…

Accurate and efficient prediction of the molecular properties of drugs is one of the fundamental problems in drug research and development. Recent advancements in representation learning have been shown to greatly improve the performance of…

Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text.…

Deep learning in computational biochemistry has traditionally focused on molecular graphs neural representations; however, recent advances in language models highlight how much scientific knowledge is encoded in text. To bridge these two…

Developing effective path representations has become increasingly essential across various fields within intelligent transportation. Although pre-trained path representation learning models have shown improved performance, they…

Materials science datasets are inherently heterogeneous and are available in different modalities such as characterization spectra, atomic structures, microscopic images, and text-based synthesis conditions. The advancements in multi-modal…