Particle-Guided Diffusion for Gas-Phase Reaction Kinetics

TL;DR

This paper introduces a diffusion-based sampling method trained on ARD equation solutions to generate physically consistent gas-phase reaction concentration fields and predict outlet concentrations, even at unseen parameters.

Contribution

It applies diffusion model priors to chemically meaningful reaction-transport systems, demonstrating accurate and physically consistent predictions for gas-phase reactions.

Findings

Generates physically consistent concentration fields

Accurately predicts outlet concentrations

Effective at unseen parameter values

Abstract

Physics-guided sampling with diffusion model priors has shown promise for solving partial differential equation (PDE) governed problems, but applications to chemically meaningful reaction-transport systems remain limited. We apply diffusion-based guided sampling to gas-phase chemical reactions by training on solutions of the advection-reaction-diffusion (ARD) equation across varying parameters. The method generates physically consistent concentration fields and accurately predicts outlet concentrations, including at unseen parameter values, demonstrating the potential of diffusion models for inference in reactive transport.