Chirality Detection in Scanning Tunneling Microscopy Data Using Artificial Intelligence

Abstract

AbstractEnantiospecific effects play an uprising role in chemistry and technical applications. Chiral molecular networks formed by self‐assembly processes at surfaces can be imaged by scanning probe microscopy (SPM). Low contrast and high noise in the topography map often interfere with the automatic image analysis using classical methods. The long SPM image acquisition times restrain Artificial Intelligence‐based methods requiring large training sets, leaving only tedious manual work, inducing human‐dependent errors and biased labeling. By generating realistic looking synthetic images, the acquisition of real datasets is avoided. Two state‐of‐the‐art object detection architectures are trained to localize and classify chiral unit‐cells in a regular molecular chiral network formed by self‐assembly of linear molecular bricks. The comparison of different architectures and datasets demonstrates that the training on purely synthetic data outperforms models trained using augmented datasets. A Faster R‐CNN model trained solely on synthetic data achieved an excellent mean average precision of 99% on real data. Hence this approach and the transfer to real data show high success, also highlighting the high robustness against experimental noise and different zoom levels across the full experimentally reasonable parameter range. The generalizability of this idea is demonstrated by achieving equally high performance on a different structure, too.