Diffusion Models in Bioinformatics: A New Wave of Deep Learning Revolution in Action

Denoising diffusion models have emerged as one of the most powerful generative models in recent years. They have achieved remarkable success in many fields, such as computer vision, natural language processing (NLP), and bioinformatics. Although there are a few excellent reviews on diffusion models and their applications in computer vision and NLP, there is a lack of an overview of their applications in bioinformatics. This review aims to provide a rather thorough overview of the applications of diffusion models in bioinformatics to aid their further development in bioinformatics and computational biology. We start with an introduction of the key concepts and theoretical foundations of three cornerstone diffusion modeling frameworks (denoising diffusion probabilistic models, noise-conditioned scoring networks, and stochastic differential equations), followed by a comprehensive description of diffusion models employed in the different domains of bioinformatics, including cryo-EM data enhancement, single-cell data analysis, protein design and generation, drug and small molecule design, and protein-ligand interaction. The review is concluded with a summary of the potential new development and applications of diffusion models in bioinformatics.

Heat Kernel Smoothing in Irregular Image Domains

We present the discrete version of heat kernel smoothing on graph data structure. The method is used to smooth data in an irregularly shaped domains in 3D images. New statistical properties are derived. As an application, we show how to filter out data in the lung blood vessel trees obtained from computed tomography. The method can be further used in representing the complex vessel trees parametrically and extracting the skeleton representation of the trees.