Data for Exploring new algorithms for molecular vibrational spectroscopy using physics-informed program synthesis

Here, we report a new physics-informed approach to inductive PS that is more conducive to generating discrete variable representation (DVR) algorithms for real molecular systems.

The new framework ensures separability of the kinetic and potential operators and does not require an exact solution to compare synthesised algorithmic predictions with. Algorithms with a tri-diagonal matrix structure are generated via a variational based stochastic optimisation procedure. Crucially, through an extensive testing procedure we demonstrate that variationally synthesised algorithms perform just as well as those generated using a target function.