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Particle-Guided Diffusion for Gas-Phase Reaction Kinetics

Andrew Millard, Henrik Pedersen

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.

Particle-Guided Diffusion for Gas-Phase Reaction Kinetics

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.
Paper Structure (11 sections, 16 equations, 6 figures, 3 tables, 2 algorithms)

This paper contains 11 sections, 16 equations, 6 figures, 3 tables, 2 algorithms.

Table of Contents

  1. Introduction
  2. Background
  3. Methodology
  4. Experimental Setup and Results
  5. Reproducibility
  6. Guided Euler for Solving Reverse ODEs
  7. Pseudocode
  8. Synthetic Data Generation Details
  9. Model Training and Sampling Details
  10. Ablation Results
  11. Time Series Graphs

Figures (6)

  • Figure 1: Predicted species concentration at the outlet over time for an example simulation averaged over three seeds. The quantitative results for these simulations are given in Table \ref{['tab:outlet_indiviual_summary']}.
  • Figure 2: Diagram of the experiment.
  • Figure 3: Change in the fraction of species present in the reactor over time.
  • Figure 4: Reconstruction fields and errors at different time points.
  • Figure 5: Reconstruction fields and errors at different time points (continued).
  • ...and 1 more figures