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Title:ML4Science Seminar: Artem R. Oganov (Skolkovo Institute of Science and Technology - Russia)

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 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 (uspex-team.org/), which now has over 6100 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). Computational materials discovery: • Oganov A.R., Saleh G., Kvashnin A.G. (Editors). Computational Materials Discovery. Royal Society of Chemistry. ISBN: 978-1-78262-961-0. (2018). • Oganov A.R., Pickard C.J., Zhu Q., Needs R.J. (2019). Structure prediction drives materials discovery. Nature Rev. Mater. 4, 331-348. USPEX method: • Oganov A.R., Glass C.W. (2006). Crystal structure prediction using ab initio evolutionary techniques: principles and applications. J. Chem. Phys. 124, 244704. • Lyakhov A.O., Oganov A.R., Stokes H.T., Zhu Q. (2013). New developments in evolutionary structure prediction algorithm USPEX. Comp. Phys. Comm. 184, 1172-1182. • Bushlanov P.V., Blatov V.A., Oganov A.R. (2019). Topology-based crystal structure generator. Comp. Phys. Comm. 236, 1-7. Mendelevian search: • Allahyari Z., Oganov A.R. (2020). Coevolutionary search for optimal materials in the space of all possible compounds. NPJ Computational Materials 5, 55. Novel high pressure compounds and phases: • Dong X., Oganov A.R., Goncharov A.F., Stavrou E., Lobanov S., Saleh G., Qian G.R., Zhu Q., Gatti C., Deringer V., Dronskowski R., Zhou X.-F., Prakapenka V., Konopkova Z., Popov I., Boldyrev A.I., Wang H.T. (2017). A stable compound of helium and sodium at high pressure. Nature Chemistry 9, 440-445. • Zhang W.W., Oganov A.R., Goncharov A.F., Zhu Q., Boulfelfel S.E., Lyakhov A.O., Somayazulu M., Prakapenka V.B., Konopkova Z. (2013). Unexpected stoichiometries of stable sodium chlorides. Science 342, 1502-1505. • Ma Y., Eremets M.I., Oganov A.R., Xie Y., Trojan I., Medvedev S., Lyakhov A.O., Valle M., Prakapenka V. (2009). Transparent dense sodium. Nature 458, 182-185. High-Tc superconductivity: • Semenok D.V., Kruglov I.A., Savkin I.A., Kvashnin A.G., Oganov A.R. (2020). On distributions of superconductivity in metal hydrides. Curr. Opin. Solid State & Mater. Sci. 24, 100808. • Semenok D.V., Kvashnin A.G., Ivanova A.G., Svitlyk V., Fominski V.Yu., Sadakov A.V., Sobolevskiy O.A., Pudalov V.M., Troyan I.A., Oganov A.R. (2020). Superconductivity at 161 K in thorium hydride ThH10: synthesis and properties. Materials Today 33, 36-44. • Kruglov I.A., Semenok D.V., Song H., Szczesniak R., Wrona I.A., Akashi R., Davari Esfahani M.M., Duan D., Cui T., Kvashnin A.G., Oganov A.R. (2020). Superconductivity of LaH10 and LaH16 polyhydrides. Phys. Rev. B101, 024508. • Salke N., Davari Esfahani M.M., Zhang Y., Kruglov I.A., Zhou J., Wang Y., Greenberg E., Prakapenka V.B., Liu J., Oganov A.R., Lin J.-F. (2019). Synthesis of clathrate cerium superhydride CeH9 below 100 GPa with atomic hydrogen sublattice. Nature Comm. 10, 4453. • Kvashnin A.G., Semenok D.V., Kruglov I.A., Wrona I.A., Oganov A.R. (2018). High-temperature superconductivity in a Th-H system under pressure conditions. ACS Appl. Mater. Interf. 10, 43809-43816. • Semenok D.V., Kvashnin A.G., Kruglov I.A., Oganov A.R. (2018). Actinium hydrides AcH10, AcH12, AcH16 as high-temperature conventional superconductors. J. Phys. Chem. Lett. 9, 1920-1926.


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