A robust low data solution: dimension prediction of semiconductor nanorods

Abstract: Precise control over dimension of nanocrystals is critical to tune the properties for various applications. However, the traditional control through experimental optimization is slow, tedious and time consuming. Herein a robust deep neural network-based regression algorithm has been developed for precise prediction of length, width, and aspect ratios of semiconductor nanorods (NRs). Given there is limited experimental data available (28 samples), a Synthetic Minority Oversampling Technique for regression (SMOTE-REG) has been employed for the first time for data generation. Deep neural network is further applied to develop regression model which demonstrated the well performed prediction on both the original and generated data with a similar distribution. The prediction model is further validated with additional experimental data, showing accurate prediction results. Additionally, Local Interpretable Model-Agnostic Explanations (LIME) is used to interpret the weight for each variable, which corresponds to its importance towards the target dimension, which is approved to be well correlated well with experimental observations.