# Modelling Gas-Phase Reaction Kinetics with Guided Particle Diffusion Sampling

arXiv: https://arxiv.org/abs/2604.16461 · HTML: https://mlsanity.com/paper/2604.16461/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Placed in Flow matching, time series and science, one of 14 directions in Diffusion models.
- Builds on 16 of its 39 references that are in the map.
- First posted on arXiv 8 Apr 2026.

## Placed in

- Diffusion models / [Flow matching, time series and science](https://mlsanity.com/diffusion/flow-matching-time-series-and-science/)

## Builds on (most cited first, 16 of 16)

- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [Score-Based Generative Modeling through Stochastic Differential Equations](https://mlsanity.com/paper/2011.13456/) (2020)
- [Deep Unsupervised Learning using Nonequilibrium Thermodynamics](https://mlsanity.com/paper/1503.03585/) (2015)
- [Elucidating the Design Space of Diffusion-Based Generative Models](https://mlsanity.com/paper/2206.00364/) (2022)
- [A Survey on Generative Diffusion Model](https://mlsanity.com/paper/2209.02646/) (2022)
- [Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem](https://mlsanity.com/paper/2206.04119/) (2022)
- [Practical and Asymptotically Exact Conditional Sampling in Diffusion Models](https://mlsanity.com/paper/2306.17775/) (2023)
- [Elements of Sequential Monte Carlo](https://mlsanity.com/paper/1903.04797/) (2019)
- [CoCoGen: Physically-Consistent and Conditioned Score-based Generative Models for Forward and Inverse Problems](https://mlsanity.com/paper/2312.10527/) (2023)
- [Guided Diffusion Sampling on Function Spaces with Applications to PDEs](https://mlsanity.com/paper/2505.17004/) (2025)
- [A Denoising Diffusion Model for Fluid Field Prediction](https://mlsanity.com/paper/2301.11661/) (2023)
- [Conditional sampling within generative diffusion models](https://mlsanity.com/paper/2409.09650/) (2024)
- [Solving Linear-Gaussian Bayesian Inverse Problems with Decoupled Diffusion Sequential Monte Carlo](https://mlsanity.com/paper/2502.06379/) (2025)
- [FLEX: A Backbone for Diffusion-Based Modeling of Spatio-temporal Physical Systems](https://mlsanity.com/paper/2505.17351/) (2025)
- [Sequential Posterior Sampling with Diffusion Models](https://mlsanity.com/paper/2409.05399/) (2024)
- [Particle-Guided Diffusion Models for Partial Differential Equations](https://mlsanity.com/paper/2601.23262/) (2026)

## Abstract (arXiv)

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.