Data-driven polynomial chaos expansion for machine learning regression

We present a regression technique for data driven problems based on polynomial chaos expansion (PCE). PCE is a popular technique in the field of uncertainty quantification (UQ), where it is typically used to replace a runnable but expensive computational model subject to random inputs with an inexpensive-to-evaluate polynomial function. The metamodel obtained enables a reliable estimation of the statistics of the output, provided that a suitable probabilistic model of the input is available. In classical machine learning (ML) regression settings, however, the system is only known through observations of its inputs and output, and the interest lies in obtaining accurate pointwise predictions of the latter. Here, we show that a PCE metamodel purely trained on data can yield pointwise predictions whose accuracy is comparable to that of other ML regression models, such as neural networks and support vector machines. The comparisons are performed on benchmark datasets available from the literature. The methodology also enables the quantification of the output uncertainties and is robust to noise. Furthermore, it enjoys additional desirable properties, such as good performance for small training sets and simplicity of construction, with only little parameter tuning required. In the presence of statistically dependent inputs, we investigate two ways to build the PCE, and show through simulations that one approach is superior to the other in the stated settings.