相关论文: MOL-Mamba: Enhancing Molecular Representation with…

Molecular representation learning is vital for various downstream applications, including the analysis and prediction of molecular properties and side effects. While Graph Neural Networks (GNNs) have been a popular framework for modeling…

Dynamic graphs exhibit intertwined spatio-temporal evolutionary patterns, widely existing in the real world. Nevertheless, the structure incompleteness, noise, and redundancy result in poor robustness for Dynamic Graph Neural Networks…

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…

Convolutional neural networks and Transformer have made significant progresses in multi-modality medical image super-resolution. However, these methods either have a fixed receptive field for local learning or significant computational…

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…

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…

Molecular core structures and R-groups are essential concepts in drug development. Integration of these concepts with conventional graph pre-training approaches can promote deeper understanding in molecules. We propose MolPLA, a novel…

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

Convolutional neural networks (CNNs) and transformers are widely employed in constructing UNet architectures for medical image segmentation tasks. However, CNNs struggle to model long-range dependencies, while transformers suffer from…

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…

Graph Mamba, a powerful graph embedding technique, has emerged as a cornerstone in various domains, including bioinformatics, social networks, and recommendation systems. This survey represents the first comprehensive study devoted to Graph…

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

Designing a neural network architecture for molecular representation is crucial for AI-driven drug discovery and molecule design. In this work, we propose a new framework for molecular representation learning. Our contribution is threefold:…

Multi-modality image fusion aims to integrate the merits of images from different sources and render high-quality fusion images. However, existing feature extraction and fusion methods are either constrained by inherent local reduction bias…

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…

Mamba-based architectures have shown to be a promising new direction for deep learning models owing to their competitive performance and sub-quadratic deployment speed. However, current Mamba multi-modal large language models (MLLM) are…

Medicine is inherently a multimodal discipline. Medical images can reflect the pathological changes of cancer and tumors, while the expression of specific genes can influence their morphological characteristics. However, most deep learning…

Mamba has recently garnered attention as an effective backbone for vision tasks. However, its underlying mechanism in visual domains remains poorly understood. In this work, we systematically investigate Mamba's representational properties…

Drug-target binding affinity prediction plays an important role in the early stages of drug discovery, which can infer the strength of interactions between new drugs and new targets. However, the performance of previous computational models…

Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in…