Uncertainty quantification of spectral predictions using deep neural networks

Chem Commun (Camb). 2023 Jun 6;59(46):7100-7103. doi: 10.1039/d3cc01988h.

Abstract

We investigate the performance of uncertainty quantification methods, namely deep ensembles and bootstrap resampling, for deep neural network (DNN) predictions of transition metal K-edge X-ray absorption near-edge structure (XANES) spectra. Bootstrap resampling combined with our multi-layer perceptron (MLP) model provides an accurate assessment of uncertainty with >90% of all predicted spectral intensities falling within ±3σ of the true values for held-out data across the nine first-row transition metal K-edge XANES spectra.