  Reaction rates of chemical reactions under nonequilibrium conditions can be
determined through the construction of the normally hyperbolic invariant
manifold (NHIM) [and moving dividing surface (DS)] associated with the
transition state trajectory. Here, we extend our recent methods by constructing
points on the NHIM accurately even for multidimensional cases. We also advance
the implementation of machine learning approaches to construct smooth versions
of the NHIM from a known high-accuracy set of its points. That is, we expand on
our earlier use of neural nets, and introduce the use of Gaussian process
regression for the determination of the NHIM. Finally, we compare and contrast
all of these methods for a challenging two-dimensional model barrier case so as
to illustrate their accuracy and general applicability.

Chemical Physics