Deep Set Neural Networks for forecasting asynchronous bioprocess timeseries

Abstract

Cultivation experiments often produce sparse and irregular time series. Classical approaches based on mechanistic models, like Maximum Likelihood fitting or Monte-Carlo Markov chain sampling, can easily account for sparsity and time-grid irregularities, but most statistical and Machine Learning tools are not designed for handling sparse data out-of-the-box. Among popular approaches there are various schemes for filling missing values (imputation) and interpolation into a regular grid (alignment). However, such methods transfer the biases of the interpolation or imputation models to the target model. We show that Deep Set Neural Networks equipped with triplet encoding of the input data can successfully handle bio-process data without any need for imputation or alignment procedures. The method is agnostic to the particular nature of the time series and can be adapted for any task, for example, online monitoring, predictive control, design of experiments, etc. In this work, we focus on forecasting. We argue that such an approach is especially suitable for typical cultivation processes, demonstrate the performance of the method on several forecasting tasks using data generated from macrokinetic growth models under realistic conditions, and compare the method to a conventional fitting procedure and methods based on imputation and alignment.