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

Due to the ever-growing diversity of the data source, multi-modality feature learning has attracted more and more attention. However, most of these methods are designed by jointly learning feature representation from multi-modalities that…

Machine learning on graphs is an important and ubiquitous task with applications ranging from drug design to friendship recommendation in social networks. The primary challenge in this domain is finding a way to represent, or encode, graph…

Molecular representation learning plays a crucial role in AI-assisted drug discovery research. Encoding 3D molecular structures through Euclidean neural networks has become the prevailing method in the geometric deep learning community.…

Molecular representation learning has attracted much attention recently. A molecule can be viewed as a 2D graph with nodes/atoms connected by edges/bonds, and can also be represented by a 3D conformation with 3-dimensional coordinates of…

Most machine learning models for molecular property prediction rely on a single molecular representation (either a sequence, a graph, or a 3D structure) and treat molecular geometry as static. We present MolFM-Lite, a multi-modal model that…

Molecular representation learning methods typically tokenize molecules as individual atoms or use rigid, rule-based fragment decompositions, limiting their ability to capture meaningful chemical substructure context. We introduce…

Real-world multimodal data usually exhibit complex structural relationships beyond traditional one-to-one mappings like image-caption pairs. Entities across modalities interact in intricate ways, with images and text forming diverse…

The crux of molecular property prediction is to generate meaningful representations of the molecules. One promising route is to exploit the molecular graph structure through Graph Neural Networks (GNNs). It is well known that both atoms and…

Continual learning is essential for adapting models to new tasks while retaining previously acquired knowledge. While existing approaches predominantly focus on uni-modal data, multi-modal learning offers substantial benefits by utilizing…

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…

Real-world multimodal knowledge graphs (MMKGs) are dynamic, with new entities, relations, and multimodal knowledge emerging over time. Existing continual knowledge graph reasoning (CKGR) methods focus on structural triples and cannot fully…

The recent advancements in generative language models have demonstrated their ability to memorize knowledge from documents and recall knowledge to respond to user queries effectively. Building upon this capability, we propose to enable…

Multimodal knowledge graph link prediction aims to improve the accuracy and efficiency of link prediction tasks for multimodal data. However, for complex multimodal information and sparse training data, it is usually difficult to achieve…

The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update atom and molecule features from the fed atom (and, in some…

Simplified Molecular Input Line Entry System (SMILES) is a single line text representation of a unique molecule. One molecule can however have multiple SMILES strings, which is a reason that canonical SMILES have been defined, which ensures…

Multimodal learning, which integrates data from diverse sensory modes, plays a pivotal role in artificial intelligence. However, existing multimodal learning methods often struggle with challenges where some modalities appear more dominant…

Multimodal recommendation combines the user historical behaviors with the modal features of items to capture the tangible user preferences, presenting superior performance compared to the conventional ID-based recommender systems. However,…

How to effectively represent molecules is a long-standing challenge for molecular property prediction and drug discovery. This paper studies this problem and proposes to incorporate chemical domain knowledge, specifically related to…

Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the…

Learning effective joint embedding for cross-modal data has always been a focus in the field of multimodal machine learning. We argue that during multimodal fusion, the generated multimodal embedding may be redundant, and the discriminative…