相关论文: JTreeformer: Graph-Transformer via Latent-Diffusio…

Recently, the emerging graph Transformers have made significant advancements for node classification on graphs. In most graph Transformers, a crucial step involves transforming the input graph into token sequences as the model input,…

Diffusion-based graph generative models have recently obtained promising results for graph generation. However, existing diffusion-based graph generative models are mostly one-shot generative models that apply Gaussian diffusion in the…

Discrete graph generation has emerged as a powerful paradigm for modeling graph data, often relying on highly expressive neural backbones such as transformers or higher-order architectures. We revisit this design choice by introducing…

Recently, molecule generation using deep learning has been actively investigated in drug discovery. In this field, Transformer and VAE are widely used as powerful models, but they are rarely used in combination due to structural and…

In this paper, we presented a novel convolutional neural network framework for graph modeling, with the introduction of two new modules specially designed for graph-structured data: the $k$-th order convolution operator and the adaptive…

In this paper, we propose a novel model called SGFormer, Semantic Graph TransFormer for point cloud-based 3D scene graph generation. The task aims to parse a point cloud-based scene into a semantic structural graph, with the core challenge…

Cytopathology report generation is a necessary step for the standardized examination of pathology images. However, manually writing detailed reports brings heavy workloads for pathologists. To improve efficiency, some existing works have…

Molecular understanding is central to advancing areas such as scientific discovery, yet Large Language Models (LLMs) struggle to understand molecular graphs effectively. Existing graph-LLM bridges often adapt the Q-Former-style connector…

Although substantial efforts have been made using graph neural networks (GNNs) for AI-driven drug discovery (AIDD), effective molecular representation learning remains an open challenge, especially in the case of insufficient labeled…

Contemporary graph learning algorithms are not well-defined for large molecules since they do not consider the hierarchical interactions among the atoms, which are essential to determine the molecular properties of macromolecules. In this…

Recently the Transformer structure has shown good performances in graph learning tasks. However, these Transformer models directly work on graph nodes and may have difficulties learning high-level information. Inspired by the vision…

Graph Transformer has demonstrated impressive capabilities in the field of graph representation learning. However, existing approaches face two critical challenges: (1) most models suffer from exponentially increasing computational…

We introduce G2T-LLM, a novel approach for molecule generation that uses graph-to-tree text encoding to transform graph-based molecular structures into a hierarchical text format optimized for large language models (LLMs). This encoding…

The dominant graph-to-sequence transduction models employ graph neural networks for graph representation learning, where the structural information is reflected by the receptive field of neurons. Unlike graph neural networks that restrict…

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…

Despite advances in generative methods, accurately modeling the distribution of graphs remains a challenging task primarily because of the absence of predefined or inherent unique graph representation. Two main strategies have emerged to…

Spectral graph neural networks (GNNs) learn graph representations via spectral-domain graph convolutions. However, most existing spectral graph filters are scalar-to-scalar functions, i.e., mapping a single eigenvalue to a single filtered…

Machine learning, particularly graph learning, is gaining increasing recognition for its transformative impact across various fields. One such promising application is in the realm of molecule design and discovery, notably within the…

Graph generative models are essential across diverse scientific domains by capturing complex distributions over relational data. Among them, graph diffusion models achieve superior performance but face inefficient sampling and limited…

Being the most cutting-edge generative methods, diffusion methods have shown great advances in wide generation tasks. Among them, graph generation attracts significant research attention for its broad application in real life. In our…