Particle-Guided Diffusion for Gas-Phase Reaction Kinetics
This work addresses the problem of accurately predicting chemical reaction kinetics in gas-phase systems for chemical engineers and researchers, representing an incremental step in applying diffusion models to reactive transport.
This paper applies diffusion-based guided sampling to gas-phase chemical reactions, training on solutions of the advection-reaction-diffusion (ARD) equation. The method successfully generates physically consistent concentration fields and accurately predicts outlet concentrations, even for unseen parameter values.
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.