Neural network analysis of neutron and X-ray reflectivity data: automated analysis using mlreflect, experimental errors and feature engineering

TL;DR

This paper introduces mlreflect, a Python package that uses machine learning for automated, accurate analysis of neutron and X-ray reflectometry data, improving efficiency and robustness in data fitting.

Contribution

The work presents an optimized pipeline combining neural networks and data treatment techniques for reflectometry data analysis, with demonstrated accuracy and speed.

Findings

Neural network predictions closely match human expert fits.

The pipeline reliably finds minima near expert solutions.

Fast predictions enable correction of systematic errors.

Abstract

This work demonstrates the Python package mlreflect which implements an optimized pipeline for the automized analysis of reflectometry data using machine learning. The package combines several training and data treatment techniques discussed in previous publications. The predictions made by the neural network are accurate and robust enough to serve as good starting parameters for an optional subsequent least mean squares (LMS) fit of the data. It is shown that for a large dataset of 242 reflectivity curves of various thin films on silicon substrates, the pipeline reliably finds an LMS minimum very close to a fit produced by a human researcher with the application of physical knowledge and carefully chosen boundary conditions. Furthermore, the differences between simulated and experimental data and their implications for the training and performance of neural networks are discussed. The experimental test set is used to determine the optimal noise level during training. Furthermore, the extremely fast prediction times of the neural network are leveraged to compensate for systematic errors by sampling slight variations of the data.