Iterative Peak-Fitting of Frequency-Domain Data via Deep Convolution Neural Networks

High-throughput material screening for discovery and design of novel functional materials requires automatized analyses of theoretical and experimental data. Here we study the subject of human-free analyses of one-dimensional spectroscopic data, e.g. in frequency domain, via employing deep convolution neural network. Specifically we trained various deep convolution neural network and benchmarked their performance in decomposing one-dimensional noisy data into multiple nonorthogonal peaks in an iterative manner, after which conventional basin-hopping algorithm was applied to further reduce residual fitting error. Among six different network architectures, a variant of “Squeeze-and-excitation” network (SENet) structure that we first propose in this study shows the best performance. Dependency of training performance with respect to the choice of loss function is also discussed. We conclude by applying our modified SENet model to experimental photoemission spectra of graphene, MoS2, and WS2 and address its potential applications and limitations.