Synergizing Physically Constrained MCMC and Chemical-Informed Gaussian Processes for Reaction Network Discovery

arXiv:2606.23757v1 Announce Type: new Abstract: Extracting interpretable governing equations from sparse, noisy chemical time-series data remains difficult because discrete reaction topology and continuous kinetic parameters are tightly coupled. We present PC-MCMC-CIGP, a reproducible gray-box workflow that combines spike-and-slab topology sampling, hard conservation and thermodynamic screening, and a Chemical-Informed Gaussian Process (CIGP) residual model for parameter calibration and experime...