PC-MCMC-CIGP integrates spike-and-slab MCMC with hard physical screening and CIGP residuals to discover reaction networks, distinguishing pathways on H2+Br2 and raising styrene epoxidation yield 12.5% over GP-BO.
arXiv preprint arXiv:2010.04591 , year=
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Synergizing Physically Constrained MCMC and Chemical-Informed Gaussian Processes for Reaction Network Discovery
PC-MCMC-CIGP integrates spike-and-slab MCMC with hard physical screening and CIGP residuals to discover reaction networks, distinguishing pathways on H2+Br2 and raising styrene epoxidation yield 12.5% over GP-BO.