Machine learning and molecular dynamics simulations assisted evolutionary design and discovery pipeline to screen the efficient small molecule acceptors for PTB7-Th based organic solar cells with over 15% efficiency

Organic solar cells are the most promising candidates for future commercialization. This goal can be quickly achieved by designing new materials and predicting their performance without experimentation to reduce the...

Evolutionary design of molecules based on deep learning and a genetic algorithm

Evolutionary design has gained significant attention as a useful tool to accelerate the design process by automatically modifying molecular structures to obtain molecules with the target properties. However, its methodology presents a practical challenge—devising a way in which to rapidly evolve molecules while maintaining their chemical validity. In this study, we address this limitation by developing an evolutionary design method. The method employs deep learning models to extract the inherent knowledge from a database of materials and is used to effectively guide the evolutionary design. In the proposed method, the Morgan fingerprint vectors of seed molecules are evolved using the techniques of mutation and crossover within the genetic algorithm. Then, a recurrent neural network is used to reconstruct the final fingerprints into actual molecular structures while maintaining their chemical validity. The use of deep neural network models to predict the properties of these molecules enabled more versatile and efficient molecular evaluations to be conducted by using the proposed method repeatedly. Four design tasks were performed to modify the light-absorbing wavelengths of organic molecules from the PubChem library.

Towards a Concept for Building a Big Data Architecture with Microservices

Microservices and Big Data are renowned hot topics in computer science that have gained a lot of hype. While the use of microservices is an approach that is used in modern software development to increase flexibility, Big Data allows organizations to turn today’s information deluge into valuable insights. Many of those Big Data architectures have rather monolithic elements. However, a new trend arises in which monolithic architectures are replaced with more modularized ones, such as microservices. This transformation provides the benefits from microservices such as modularity, evolutionary design and extensibility while maintaining the old monolithic product’s functionality. This is also valid for Big Data architectures. To facilitate the success of this transformation, there are certain beneficial factors. In this paper, those aspects will be presented and the transformation of an exemplary Big Data architecture with somewhat monolithic elements into a microservice favoured one is outlined.