Machine-learning to predict anharmonic frequencies: a study of models and transferability

multilinear regression and gradient boosting regression. Gradient boosting regression is capable of predicting reliable anharmonic data and even the simple multilinear regression model yields reasonable predictions that can account for mode-to-mode couplings. Moreover, the transferability to unseen chemical systems is assessed and it is confirmed that the machine-learned models can be applied to larger, unseen molecules.