Modelling Gas-Phase Reaction Kinetics with Guided Particle Diffusion Sampling

TL;DR

This paper applies physics-guided diffusion sampling to gas-phase reaction kinetics, demonstrating the ability to reconstruct full spatiotemporal trajectories and generalize to new parameters in realistic PDE settings.

Contribution

It extends diffusion-based PDE solving methods to time-dependent gas-phase reactions, emphasizing temporal consistency and real-world applicability.

Findings

Successfully reconstructs full spatiotemporal trajectories of ARD equations.

Demonstrates generalization to unseen parameter regimes.

Shows potential for realistic laboratory experiment modeling.

Abstract

Physics-guided sampling with diffusion priors has recently shown strong performance in solving complex systems of partial differential equations (PDEs) from sparse observations. However, these methods are typically evaluated on benchmark problems that do not fully demonstrate their ability to generate temporally consistent solutions of time-dependent PDEs, often focusing instead on reconstructing a single snapshot. In this work, we apply these methods to gas-phase reaction kinetics problems governed by the advection-reaction-diffusion (ARD) equation, providing a setting that more closely reflects realistic laboratory experiments. We demonstrate that guided sampling can be used to reconstruct full spatiotemporal trajectories, rather than isolated states. Furthermore, we show that these methods generalise to previously unseen parameter regimes, highlighting their potential for real-world applications.