Chirality Analysis of Complex Microparticles using Deep Learning on Realistic Sets of Microscopy Images.

Nanoscale chirality is an actively growing research field spurred by the giant chiroptical activity, enantioselective biological activity, and asymmetric catalytic activity of chiral nanostructures. Compared to chiral molecules, the handedness of chiral nano- and microstructures can be directly established via electron microscopy, which can be utilized for the automatic analysis of chiral nanostructures and prediction of their properties. However, chirality in complex materials may have multiple geometric forms and scales. Computational identification of chirality from electron microscopy images rather than optical measurements is convenient but is fundamentally challenging, too, because (1) image features differentiating left- and right-handed particles can be ambiguous and (2) three-dimensional structure essential for chirality is 'flattened' into two-dimensional projections. Here, we show that deep learning algorithms can identify twisted bowtie-shaped microparticles with nearly 100% accuracy and classify them as left- and right-handed with as high as 99% accuracy. Importantly, such accuracy was achieved with as few as 30 original electron microscopy images of bowties. Furthermore, after training on bowtie particles with complex nanostructured features, the model can recognize other chiral shapes with different geometries without retraining for their specific chiral geometry with 93% accuracy, indicating the true learning abilities of the employed neural networks. These findings indicate that our algorithm trained on a practically feasible set of experimental data enables automated analysis of microscopy data for the accelerated discovery of chiral particles and their complex systems for multiple applications.

Orienteering Problem with Functional Profits for multi-source dynamic path construction.

Orienteering problem (OP) is a routing problem, where the aim is to generate a path through set of nodes, which would maximize total score and would not exceed the budget. In this paper, we present an extension of classic OP-Orienteering Problem with Functional Profits (OPFP), where the score of a specific point depends on its characteristics, position in the route, and other points in the route. For solving OPFP, we developed an open-source framework for solving orienteering problems, which utilizes four core components of OP in its modular architecture. Fully-written in Go programming language our framework can be extended for solving different types of tasks with different algorithms; this was demonstrated by implementation of two popular algorithms for OP solving-Ant Colony Optimization and Recursive Greedy Algorithm. Computational efficiency of the framework was shown through solving four well-known OP types: classic Orienteering Problem (OP), Orienteering Problem with Compulsory Vertices (OPCV), Orienteering Problem with Time Windows (OPTW), and Time Dependent Orienteering Problem (TDOP) along with OPFP. Experiments were conducted on a large multi-source dataset for Saint Petersburg, Russia, containing data from Instagram, TripAdvisor, Foursquare and official touristic website. Our framework is able to construct touristic paths for different OP types within few seconds using dataset with thousands of points of interest.