1-2. Artificial intelligence methods for discovering novel materials and exotic compounds
Artem R. Oganov
Skolkovo Institute of Science and Technology, 3 Nobel St., 121205 Moscow, Russia
Abstract: Until mid-2000s it was thought that crystal structures are fundamentally unpredictable. This has changed, and a special role in this was played by our evolutionary method/code USPEX (http://uspex-team.org), which now has over 5000 registered users worldwide. This method can be viewed as a type of artificial intelligence, and routinely allows one to predict stable crystal structures for a given chemical composition], and even to predict all stable compounds formed by given elements. I will discuss some of the most important recent results, including:
1. Discovery of novel chemical phenomena at high pressure: transparent non-metallic allotrope of sodium, counterintuitive novel sodium chlorides, chemical reactivity of helium.
2. Prediction of novel surface compounds, with unexpected similarities to high-pressure compounds. 3. Prediction of new high-temperature superconducting polyhydrides, approaching room-temperature superconductivity.
4. Discovery of novel superhard materials, which have the potential for wide industrial application.
I will also mention some applications of another type of artificial intelligence: machine learning methods, including recent prediction of phase diagrams of metals (including both solid-solid transitions and melting).
Prof. Oganov graduated from Moscow State University in 1997, in 2002 he obtained a PhD degree in Crystallography from University College London, and in 2007 got a Habilitation degree from ETH Zurich. In 2008–2017 he was a Professor at Stony Brook University. In 2013, having won a megagrant awarded by the Russian Government, Oganov opened a laboratory at Moscow Institute of Physics and Technology, Since 2015 he is a Professor at Skolkovo Institute of Science and Technology.
Oganov has published over 250 peer-reviewed articles (many in top journals, e.g. Nature, Science) and book chapters. Total citations >17600, h-index 64.
In 2006 Oganov won an ETH Latsis Prize, in 2007 - Research Excellence Model of the European Mineralogical Union. In 2012, Oganov he was awarded a "1000 talents professor" title in China, in 2013 elected Fellow of the Mineralogical Association of America, in 2015 elected Professor of the Russian Academy of Sciences. In 2017 he became a member of Academia Europaea, got the Gamow prize, and became a member of the Presidential council for science and education. His most significant works are in fields of computational materials discovery and studies of matter at high pressure (e.g. inside the Earth and other planets). He has developed novel methods of crystal structure prediction that became basis of the USPEX code, used by more than 5000 researchers worldwide. Computational methods developed by Oganov open up the way to discovery of materials with desired properties.