Vitaliy Kurlin (1/26/17) Bedlewo: Topological methods for a faster materials discovery скачать в хорошем качестве

Vitaliy Kurlin (1/26/17) Bedlewo: Topological methods for a faster materials discovery

The traditional approach to a discovery of new materials is to generate a large database of hypothetical molecular structures and then run expensive simulations predicting various chemical properties. Only few structures with a low energy have a chance to be physically synthesized and to remain stable in practice. Topological Data Analysis can speed up a prediction of most promising materials by describing the overall shape of a molecular data cloud. The talk will report the state-of-the-art results for the recent database of hydrogen organic frameworks introduced in the paper from Nature 543 (2017), 657–664. The work in progress is joint with many colleagues at the Materials Innovation Factory in the University of Liverpool, UK.