EPSRC New Horizons grant for data scientist

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Dr Vitaliy Kurlin, a Reader in the Materials Innovation Factory (MIF) and Department of Computer Science, has been awarded a prestigious EPSRC New Horizons grant for an “adventurous” research project with potentially transformative impact.

Dr Kurlin applies mathematics and computer science techniques to resolve the key challenges in materials design and within this field he is developing a new area of Geometric Data Science to enable a mathematically justified design of solid crystalline materials.

His New Horizons research project will develop the Crystal Isometry Principle continuously extending Mendeleev's table of chemical elements to a geographic-style map of the materials space containing all known and not yet discovered periodic crystals.

Dr Kurlin said: “I am grateful to our industry partner, the Cambridge Crystallographic Data Centre, and to the members of the Data Science group at the Materials Innovation Factory in Liverpool for supporting a new rigorous approach to classifying crystalline materials.

“The mathematically justified methods have vastly outperformed existing methods of analysing crystal datasets by finding five pairs of identical "needles in a haystack" through more than 200  billion pairwise comparisons of all known periodic crystals in the Cambridge Structural Database over two days on a modest desktop computer.”

Professor Wiebe Van Der Hoek, EPVC for the University’s Faculty of Science and Engineering, said: “This New Horizons grant will further develop Vitaliy's research expertise in the fields of Mathematics, Computer Science and Materials Innovation which helps to contribute to Liverpool’s reputation as leading materials science research centre of excellence.”

Professor Andrew Cooper, Academic Director of the Materials Innovation Factory and co-investigator on the New Horizons project, added: “The structural invariants developed by Vitaliy's group helped successfully predict a new nanoporous structure reported by our recent paper in the journal of the American Chemical Society. We are looking forward to predicting more extraordinary materials by the proposed inverse design.”

EPSRC Executive Chair Professor Dame Lynn Gladden said: “The adventurous thinking displayed in these new projects underlines the ingenuity and imagination of our research base, taking novel approaches to tackle major challenges. The discovery-led science we support is at the heart of the research and innovation ecosystem. Engineering and physical sciences underpins and advances research across all disciplines, catalysing the breakthroughs and technologies that deliver benefits and prosperity for all of society.”

The New Horizons award builds on Dr Kurlin’s earlier research results achieved through the Royal Academy of Engineering Fellowship (2021-2023) and the £3.5M EPSRC grant “Application-driven Topological Data Analysis” (2018-2023) which Dr Kurlin jointly led with the University of Oxford.

Dr Kurlin leads the Data Science Theory and Applications group in the MIF with a number of PhD students based in several departments across the university from Computer Science to Chemistry and Molecular Biology.

He recently organised the third annual MACSMIN (Mathematics and Computer Science for Materials Innovation) conference as well as a symposium for the Leverhulme Research Centre for Functional Materials Design.

Dr Kurlin’s grant, `Inverse Design of Periodic Crystals’, is funded by the Engineering and Physical Sciences Research Council (EPSRC) through the £15million New Horizons initiative.

The full list of funded projects will be available at a later date on Grants on the Web.