Deep Learning Regressors of Surface Properties from Atomic Force Microscopy Nanoindentations

Abstract

Atomic force microscopy (AFM) is a powerful technique to study the nanomechanical properties of a wide range of materials at the piconewton level. AFM force–indentation curves can be fitted with appropriate contact models, enabling the determination of material properties for a given sample. However, the analysis of large datasets comprising thousands of curves using conventional methods presents a time-intensive challenge. As a result, there is an increasing interest in exploring alternative methodologies, such as integrating machine learning (ML) models to streamline and improve the efficiency of this process. In this work, two data-driven regressors were tuned to predict the Young’s modulus and adhesion energy from force–indentation curves of soft samples (Young’s modulus up to 10 kPa). Both models were trained exclusively on synthetic data derived from the contact theories developed by Hertz as well as Johnson, Kendall and Roberts (JKR). The PyTorch library was employed to build and train the models; then, the key hyperparameters were refined by implementing the optimization framework Optuna. The first model was successfully tested with synthetic and experimental curves from AFM nanoindentations, and the second presented promising results on the synthetic data. Our work suggests that experimental data may not be essential for training data-driven models to predict surface properties from AFM nanoindentations. By delivering accurate predictions in a computationally efficient way, our regressors validate the potential of a deep learning approach in exploring AFM nanoindentations and motivate further development of similar strategies to overcome current limitations in AFM postprocessing.