Machine Learning in the development of Si-based anodes using Small-Angle X-ray Scattering for structural property analysis

Material development processes are highly iterative and driven by the experience and intuition of the researcher. This can lead to time consuming procedures. Data-driven approaches such as Machine Learning can support decision processes with trained and validated models to predict certain output parameter. In a multifaceted process chain of material synthesis of electrochemical materials and their characterization, Machine Learning has a huge potential to shorten development processes. Based on this, the contribution presents a novel approach to utilize data derived from Small-Angle X-ray Scattering (SAXS) of SiO2 matrix materials for battery anodes with Neural Networks. Here, we use SAXS as an intermediate, high-throughput method to characterize sol–gel based porous materials. A multi-step-method is presented where a Feed Forward Net is connected to a pretrained autoencoder to reliably map parameters of the material synthesis to the SAXS curve of the resulting material. In addition, a direct comparison shows that the prediction error of Neural Networks can be greatly reduced by training each output variable with a separate independent Neural Network.