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We consider a problem of extrapolating the collision properties of a largepolyatomic molecule A-H to make predictions of the dynamical properties foranother molecule related to A-H by the substitution of the H atom with a smallmolecular group X, without explicitly computing the potential energy surfacefor A-X. We assume that the effect of the $-$H $\rightarrow$ $-$X substitutionis embodied in a multidimensional function with unknown parameterscharacterizing the change of the potential energy surface. We propose to applythe Gaussian Process model to determine the dependence of the dynamicalobservables on the unknown parameters. This can be used to produce an intervalof the observable values that corresponds to physical variations of thepotential parameters.  We show that the Gaussian Process model combined with classical trajectorycalculations can be used to obtain the dependence of the cross sections forcollisions of C$_6$H$_5$CN with He on the unknown parameters describing theinteraction of the He atom with the CN fragment of the molecule. The unknownparameters are then varied within physically reasonable ranges to produce aprediction uncertainty of the cross sections. The results are normalized to thecross sections for He - C$_6$H$_6$ collisions obtained from quantum scatteringcalculations in order to provide a prediction interval of the thermallyaveraged cross sections for collisions of C$_6$H$_5$CN with He.

Gaussian Process Model for Extrapolation of Scattering Observables for Complex Molecules: from Benzene to Benzonitrile