Joint Neural Posterior Estimation and Model Selection for Chemical Reaction Networks

Abstract:Simulation-based Bayesian inference for Chemical Reaction Networks (CRNs) must simultaneously solve two computationally demanding problems: discriminating between overlapping reaction pathways and estimating reaction rate constants. Classical approaches, such as Sequential Monte Carlo ABC, rely on handcrafted summary statistics and scale poorly across large parameter spaces. To overcome this, we introduce a neural inference architecture. Our pipeline utilizes shared 1D-CNNs and a permutation-invariant Set Attention mechanism to learn low-dimensional summary statistics from variable-length, multi-experiment time-series data. These statistics simultaneously condition a model selection network to compute posterior model probabilities and model-specific conditional Invertible Neural Networks (cINNs) that estimate parameter posterior distributions. We demonstrate the practical utility of our approach on a real protodeboronation example, illustrating how it handles structural ambiguity and extracts kinetic parameters from competing catalyst deactivation pathways.

40 pages total (11 pages main text, 29 pages appendix), 18 figures. Code available at: this https URL

Machine Learning (stat.ML); Machine Learning (cs.LG); Chemical Physics (physics.chem-ph)

arXiv:2610.18825 [stat.ML]

(or arXiv:2610.18825v1 [stat.ML] for this version)

https://doi.org/10.48550/arXiv.2610.18825 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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