Modelling Gas-Phase Reaction Kinetics with Guided Particle Diffusion Sampling
For researchers in computational physics and chemistry, this work extends diffusion-based PDE solvers to more realistic time-dependent problems, though it is an incremental application of existing methods.
The paper applies guided particle diffusion sampling to gas-phase reaction kinetics governed by advection-reaction-diffusion equations, demonstrating reconstruction of full spatiotemporal trajectories and generalization to unseen parameter regimes.
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.