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arxiv_ai 95% Match Research Paper AI researchers,Machine learning engineers,Graph data scientists,Researchers in computational chemistry/biology 2 weeks ago

Graph Representation Learning with Diffusion Generative Models

generative-ai › diffusion
📄 Abstract

Abstract: Diffusion models have established themselves as state-of-the-art generative models across various data modalities, including images and videos, due to their ability to accurately approximate complex data distributions. Unlike traditional generative approaches such as VAEs and GANs, diffusion models employ a progressive denoising process that transforms noise into meaningful data over multiple iterative steps. This gradual approach enhances their expressiveness and generation quality. Not only that, diffusion models have also been shown to extract meaningful representations from data while learning to generate samples. Despite their success, the application of diffusion models to graph-structured data remains relatively unexplored, primarily due to the discrete nature of graphs, which necessitates discrete diffusion processes distinct from the continuous methods used in other domains. In this work, we leverage the representational capabilities of diffusion models to learn meaningful embeddings for graph data. By training a discrete diffusion model within an autoencoder framework, we enable both effective autoencoding and representation learning tailored to the unique characteristics of graph-structured data. We extract the representation from the combination of the encoder's output and the decoder's first time step hidden embedding. Our approach demonstrates the potential of discrete diffusion models to be used for graph representation learning. The code can be found at https://github.com/DanielMitiku/Graph-Representation-Learning-with-Diffusion-Generative-Models
Authors (1)
Daniel Wesego
Submitted
January 22, 2025
arXiv Category
cs.LG
arXiv PDF

Key Contributions

This work explores the application of diffusion models to graph-structured data, addressing the challenge of discrete graph diffusion. It leverages the representational capabilities of diffusion models to learn meaningful representations from graphs, extending their state-of-the-art generative power to this domain.

Business Value

Enables the creation of more sophisticated AI models for analyzing and generating complex relational data, with potential applications in drug discovery, materials science, and understanding social dynamics.