相关论文: MolCA: Molecular Graph-Language Modeling with Cros…

Medical Visual Question Answering (Med-VQA) represents a critical and challenging subtask within the general VQA domain. Despite significant advancements in general VQA, multimodal large language models (MLLMs) still exhibit substantial…

We propose a combination of a variational autoencoder and a transformer based model which fully utilises graph convolutional and graph pooling layers to operate directly on graphs. The transformer model implements a novel node encoding…

In this work, we propose a simple transformer-based baseline for multimodal molecular representation learning, integrating three distinct modalities: SMILES strings, 2D graph representations, and 3D conformers of molecules. A key aspect of…

Molecular shape and geometry dictate key biophysical recognition processes, yet many graph neural networks disregard 3D information for molecular property prediction. Here, we propose a new contrastive-learning procedure for graph neural…

Recent progress in Graph Neural Networks (GNNs) has greatly enhanced the ability to model complex molecular structures for predicting properties. Nevertheless, molecular data encompasses more than just graph structures, including textual…

Recent advances in molecular science have been propelled significantly by large language models (LLMs). However, their effectiveness is limited when relying solely on molecular sequences, which fail to capture the complex structures of…

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,…

3D medical image analysis is of great importance in disease diagnosis and treatment. Recently, multimodal large language models (MLLMs) have exhibited robust perceptual capacity, strong cross-modal alignment, and promising generalizability.…

The integration of molecular and natural language representations has emerged as a focal point in molecular science, with recent advancements in Language Models (LMs) demonstrating significant potential for comprehensive modeling of both…

Our work introduces an innovative approach to graph learning by leveraging Hyperdimensional Computing. Graphs serve as a widely embraced method for conveying information, and their utilization in learning has gained significant attention.…

Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D…

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…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Although Large Language Models (LLMs) excel in reasoning and generation for language tasks, they are not specifically designed for multimodal challenges. Training Multimodal Large Language Models (MLLMs), however, is resource-intensive and…

Molecule generation is a very important practical problem, with uses in drug discovery and material design, and AI methods promise to provide useful solutions. However, existing methods for molecule generation focus either on 2D graph…

Medical Visual Question Answering (Medical-VQA) aims to to answer clinical questions regarding radiology images, assisting doctors with decision-making options. Nevertheless, current Medical-VQA models learn cross-modal representations…

Autoregressive vision-language models (VLMs) can handle many tasks within a single model, yet the representations that enable this capability remain opaque. We find that VLMs align conceptually equivalent inputs into a shared task vector,…

Using Large Language Models (LLMs) to process graph-structured data is an active research area, yet current state-of-the-art approaches typically rely on multi-step pipelines with Graph Neural Network (GNN) encoders that compress rich…

Graph problems are fundamentally challenging for large language models (LLMs). While LLMs excel at processing unstructured text, graph tasks require reasoning over explicit structure, permutation invariance, and computationally complex…

The Knowledge Graph-to-Text Generation task aims to convert structured knowledge graphs into coherent and human-readable natural language text. Recent efforts in this field have focused on enhancing pre-trained language models (PLMs) by…