Related papers: CoPHo: Classifier-guided Conditional Topology Gene…

Classifier-Free Guidance (CFG), which combines the conditional and unconditional score functions with two coefficients summing to one, serves as a practical technique for diffusion model sampling. Theoretically, however, denoising with CFG…

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…

Controllable molecular graph generation is essential for material and drug discovery, where generated molecules must satisfy diverse property constraints. While recent advances in graph diffusion models have improved generation quality,…

Persistent Homology (PH) has been successfully used to train networks to detect curvilinear structures and to improve the topological quality of their results. However, existing methods are very global and ignore the location of topological…

Diffusion probabilistic models have achieved enormous success in the field of image generation and manipulation. In this paper, we explore a novel paradigm of using the diffusion model and classifier guidance in the latent semantic space…

Recent advances in denoising diffusion models have enabled rapid generation of optimized structures for topology optimization. However, these models often rely on surrogate predictors to enforce physical constraints, which may fail to…

Diffusion models achieve state-of-the-art performance in generating realistic objects and have been successfully applied to images, text, and videos. Recent work has shown that diffusion can also be defined on graphs, including graph…

This work introduces NetDiff, an expressive graph denoising diffusion probabilistic architecture that generates wireless ad hoc network link topologies. Such networks, with directional antennas, can achieve unmatched performance when the…

The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…

For domains that involve numerical simulation, it can be computationally expensive to run an ensemble of simulations spanning a parameter space of interest to a user. To this end, an attractive surrogate for simulation is the generative…

Persistent homology has recently emerged as a powerful technique in topological data analysis for analyzing the emergence and disappearance of topological features throughout a filtered space, shown via persistence diagrams. Additionally,…

Generative models such as diffusion models have achieved remarkable success in state-of-the-art image and text tasks. Recently, score-based diffusion models have extended their success beyond image generation, showing competitive…

Text-conditioned molecular generation aims to translate natural-language descriptions into chemical structures, enabling scientists to specify functional groups, scaffolds, and physicochemical constraints without handcrafted rules.…

Topology optimization enables the design of highly efficient and complex structures, but conventional iterative methods, such as SIMP-based approaches, often suffer from high computational costs and sensitivity to initial conditions.…

Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new…

Guidance in conditional diffusion generation is of great importance for sample quality and controllability. However, existing guidance schemes are to be desired. On one hand, mainstream methods such as classifier guidance and…

Graph neural networks have become the default choice by practitioners for graph learning tasks such as graph classification and node classification. Nevertheless, popular graph neural network models still struggle to capture higher-order…

A topological approach to stratification learning is developed for point cloud data drawn from a stratified space. Given such data, our objective is to infer which points belong to the same strata. First we define a multi-scale notion of a…

Computational topology provides a tool, persistent homology, to extract quantitative descriptors from structured objects (images, graphs, point clouds, etc). These descriptors can then be involved in optimization problems, typically as a…

Graph structures offer a versatile framework for representing diverse patterns in nature and complex systems, applicable across domains like molecular chemistry, social networks, and transportation systems. While diffusion models have…