Prof Vitaliy Kurlin: mathematics & computer science

Data Science theory and applications. Everything is possible!

E-mail: vitaliy.kurlin(at)gmail.com, University of Liverpool, UK

The wars in Ukraine and Gaza should finish as soon as possible otherwise many more people can die across the world.

I consider myself a universal scientist : mathematician by training, professor in computer science, and the lead of the group developing a new area of Geometric Data Science for crystallography, materials chemistry, and structural biology.

The major breakthroughs are the Crystal Isometry Principle inspired by Nobel laureate Richard Feynman's hint, and complete continuous maps of Cloud Isometry Spaces extending the SSS theorem to unordered points in any dimension.
Since June 2022, the key results have been published in four venues from the list of top 25 : JACS, NeurIPS, CVPR, ICML.

Data Science research : from theory to applications and back

Data Science Theory and Applications

Videos of talks explaining the latest results in Geometric Data Science, see also earlier videos

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Affiliations : current positions and connections

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News : success stories of the group in Data Science Theory and Applications

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Career highlights : research, leadership, awards, papers, keynotes, collaborations, mentoring

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Grants (larger than £10K), see also smaller grants

EPSRC logo 2024 - 2032 Co-I in the Centre for Doctoral Training in Digital and Automated Materials Chemistry.
EPSRC logo 2024 - 2029 Co-I in the hub AI for Chemistry: Alchemy, joint with Imperial College London.
Royal Society logo 2023 - 2025 The Royal Society APEX fellowship replacing the teaching for two years (£100K).
Title : New geometric methods for mapping the space of periodic crystals (ref APX\R1\231152).
Brief. In 1869, Mendeleev arranged the known chemical elements into a spatial map – the periodic table - which grouped them according to their properties. The appearance of ‘gaps’ in the table spurred the discovery of new elements, while the attempt to understand the physical rationale behind its structure drove revolutionary advances in both physics and chemistry. We aim to extend Mendeleev’s idea to all periodic structures using spatial relationships between atomic nuclei.
Royal Society logo 2023 - 2025 The Royal Society International Exchanges grant (£12K) for bilateral visits between our Data Science group at Liverpool and Prof Nicholas Kotov's lab at the University of Michigan (US).

Title : Geometric invariants for interactions of proteins with inorganic nanoparticles (IES\R3\223215).
EPSRC logo 2022 - 2024 New Horizons EPSRC grant with co-I Prof Andy Cooper FRS.
Budget : £250K covers a postdoctoral assistant for 20 months.
Title : Inverse design of periodic crystals (ref EP/X018474/1).
RAEng logo 2021 - 2023 Royal Academy of Engineering Fellowship, Cambridge Crystallographic Data Centre.

Title : Data Science for Next Generation Engineering of Solid Crystalline Materials (ref IF2122\186).

The RAEng funded a 2-year teaching replacement (total £220K), the CCDC invested £60K for a PDRA.
NERC logo 2020 - 2023 NERC grant (£965K, ref NE/V010778/1) on improving plastic packaging is led by Dr Thomas McDonald. I am responsible for a Data Science analysis of plastic materials properties.
Title : Post-Consumer Resin - Understanding the quality-performance linkage for packaging.
Unilever logo 2019 - 2022 Unilever's top-up (£18K) for the PhD bursary of Thomas Welsh, who has done a great MSc thesis for Unilever in summer 2018 and continues working on Unilever's projects in his PhD.
EPSRC logo 2018 - 2023 EPSRC grant led by Prof Ulrike Tillmann and Prof Heather Harrington from Oxford. The 100% budget is £3.5M. I lead the Liverpool team with a budget over £715K including Professors Cooper, Spirakis, Potapov. This success has created the Centre for Topological Data Analysis.
Title : Application-driven Topological Data Analysis (ref EP/R018472/1).
Intel logo 2017 - 2020 Intel gift ($40K per year) for Grzegorz Muszynski's PhD "Topological analysis of the Climate System" funded via the Lawrence National Berkeley lab (US) at the University of Liverpool.
Royal Society logo 2017 - 2019 The Royal Society International Exchanges grant (£12K) for bilateral visits between our Data Science group at Liverpool and Prof Herbert Edelsbrunner's group at IST Austria.

Title : Topological Data Analysis for a faster discovery of new materials (IES/R2/170039).
Microsoft logo 2014 - 2016 Knowledge Transfer Secondments at Microsoft Research Cambridge with Dr Andrew Fitzgibbon. The EPSRC gave about £25K, Microsoft Research provided £75K in-kind contribution.

Covered visits to Prof Carlsson at Stanford and Lawrence National Laboratory in Berkeley (2016).

Title : Applications of Topological Data Analysis to Computer Vision.
EPSRC logo 2011 - 2013 EPSRC first grant (£125K) with post-doctoral assistant Dr Alexey Chernov, which continued as Knowledge Transfer Secondments at Microsoft Research Cambridge in 2014-2016.
Title : Persistent Topological Structures in Noisy Images (ref EP/I030328/1)
EC logo 2005 - 2007 Marie Curie International Incoming Postdoctoral Fellowship (142K Euros).

University of Liverpool (UK), September 2005 - May 2007.

Title : Combinatorial Knot Theory.
Dijon logo 2003 - 2004 Postdoctoral Fellowship (22K Euros).

University of Burgundy, Dijon (France).

Title : Combinatorial Group Theory.

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Group in Data Science Theory and Applications (DSTA) : members and PhD students

March 2023 : Dan Widdowson, Viktor Zamaraev, Matt Bright, Vitaliy, Olga Anosova, Will Jeffcott, Jonathan Balasingham

DSTA group photo March 2023

The group develops a new area of Geometric Data Science studying moduli spaces of real data objects modulo practical equivalences. The key example is a finite or periodic set of unordered points modulo rigid motion or isometry. The major breakthroughs are the Crystal Isometry Principle for all periodic crystals and complete isometry invariants of all clouds of m unordered points with continuous metrics that are computable in polynomial time in m for a fixed Euclidean dimension.

Viktor Zamaraev's photo Associate member Dr Viktor Zamaraev is a Senior Lecturer in the Department of Computer Science.

Viktor had postdoctoral positions at Durham and Warwick after earning a PhD in Theoretical Computer Science. With Viktor we supervise PhD student Jonathan Balasingham since October 2021.

Joint papers: Scientific Reports 2024, Integrating Materials and Manufacturing Innovation 2024.
Olga Anosova's photo University Teacher Dr Olga Anosova in the department of Computer Science, University of Liverpool. Olga completed a PhD in Dynamical Systems and taught big classes at several universities since 2005.

Papers: IUCrJ 2024, JMIV 2023, DGMM 2022, CMMP 2022, DAMDID 2022, DGMM 2021, NumGrid 2021.
Yury Elkin's photo Research assistant Dr Yury Elkin is funded by the EPSRC grant Inverse design of periodic crystals.

In 2017 - 2022, Yury completed the PhD A new compressed cover tree for k-nearest neighbour search and the stable-under-noise mergegram supervised by Vitaliy Kurlin and Marja Kankaanrinta.

Joint papers : ICML 2023, TopoInVis 2022, Mathematics 2021, MFCS 2020, TopoInVis 2019.

Matthew Bright's photo Associate member Dr Matthew Bright is a postdoc in the EEE department at Liverpool.

In 2018-2023 (including one year 2021-2022 as a university teacher), Matt completed the PhD "Continuous Spaces of Low Dimensional Lattices" supervised by Vitaliy Kurlin and Andy Cooper.

Joint papers : Chirality 2023, ACA 2023, CMMP 2022, NumGrid 2021, CaG 2020.
Miloslav Torda's photo Associate member Dr Miloslav Torda is a postdoc in Andy Cooper's group.

In 2018-2022, Milo completed the PhD Maximally dense crystallographic symmetry group packings for molecular crystal structure prediction supervised by Yannis Goulermas, Vitaliy Kurlin, Graeme Day.

Joint papers : SISC 2023, PRE 2022

Current 1st supervision : graduate students who I help as the first supervisor (ordered by their start date).

Daniel Widdowson's photo PhD student Mr Daniel Widdowson (since October 2020) is supervised by Vitaliy Kurlin (70%) and Andy Cooper (20%), and Isaac Sugden (10%), funded by the network AI for Future Digital Health.

Project : A rigorous identification of all metastable polymorphs for better and safer drugs.
Daniel obtained BSc in Mathematics from Warwick University and completed MSc in Liverpool under my supervision in 2020. Papers: DiD 2023, CVPR 2023, NeurIPS 2022, JACS 2022, DiD 2022, MATCH 2022.
Jonathan McManus' photo PhD student Mr Jonathan (Teddy) McManus (since October 2020) is supervised by Vitaliy Kurlin (60%), MIF director Andy Cooper (30%), and Isaac Sugden (10%), funded by the CCDC and the Leverhulme Research Centre at the Materials Innovation Factory.

Project : Towards prediction of synthetically accessible organic molecular crystals.
Jonathan has obtained a BSc in Mathematics from Durham University, gained industry experience in Data Science and completed a short project in Liverpool under my supervision in summer 2020.
Jeffcott Will's photo PhD student Mr William Jeffcott (since November 2021) is funded by the CDT in Distributed Algorithms and supervised by Vitaliy Kurlin, Thomas McDonald, Sam Chong and Amanda Lane.

Project : Data Science and Artificial Intelligence for smart sustainable plastic packaging.

Will completed a 1st class Master of Mathematics degree at Durham, UK.

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Current 2nd supervision : graduate students who I help as the 2nd supervisor (ordered by their start date).

Sire _Zhang's photo PhD student Ms Siru Zhang (since January 2019) is supervised by Vladimir Gusev and Vitaliy Kurlin (40%). Siru was initially supervised by Yannis Goulermas, who suddenly died in May 2022.

Project : Machine learning algorithms for histogram data: a study in radioisotope identification.

Siru obtained a BSc in Financial Mathematics from University of Liverpool and completed an MSc in Applied Mathematics from University of Manchester.

Muizdeen Raji's photo PhD student Mr Muizdeen Raji (since November 2019) is supervised by Nagesh Kalakonda (50%), Vitaliy Kurlin (30%), Joseph Slupsky (20%), funded by the AI for Future Digital Health.

Project : Cellular diversity in health and disease using mass cytometry and computational approaches.

Muizdeen is originally from Nigeria, has a BSc in Chemistry and an MSc in Biomedical Sciences.

Jonathan Balasingham's photo PhD student Mr Jonathan Balasingham (since October 2021) is supervised by Viktor Zamaraev, Vitaliy Kurlin, MIF director Andy Cooper, and Isaac Sugden (Cambridge Crystallographic Data Centre, UK).

Project : AI-based exploration of crystal spaces to accelerate drug discovery.
Jonathan completed MSc in Scientific and Data-Intensive Computing (University College London), MSc in Industrial Engineering (San Jose State University) and BSc in Computer Science (University of California, Santa Cruz). Papers: Scientific Reports 2024, IMMI 2024.

Adam Coxson's photo PhD student Mr Adam Coxson (since October 2021) is supervised by Alessandro Troisi and Vitaliy Kurlin.

Project : Developing Machine Learning algorithms with physical constraints for materials discovery.

Adam completed a first class Master of Physics degree at the University of Manchester, UK.

Alessandro Gerada's photo PhD student Mr Alessandro Gerada (since October 2021) is supervised by William Hope, Vitaliy Kurlin and Steve Patterson, funded by the doctoral network AI for Future Digital Health.

Project : Understanding bacterial resistance by machine learning from genetic data.
Alessandro has a medical degree from the University of Malta and several qualifications from the Royal Colleges of Pathologists and Physicians (UK).

Nandini Gadhia's photo PhD student Ms Nandini Gadhia (since December 2021) is supervised by Anh Nguyen, Vitaliy Kurlin and Dominic Richards, funded by the doctoral network AI for Future Digital Health.

Project : Artificial Intelligence for accelerated drug discovery.
Nandini has MSc in Physics (UCL) and BSc in Maths and Physics (Warwick). She does a part-time PhD in parallel with her work at the STFC Hartree centre.

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Current 3rd supervision : graduate students who I help as the 3rd supervisor (ordered by their start date).

Sam Carruthers' photo PhD student Mr Sam Carruthers (since October 2019) is supervised by the MIF director Andy Cooper (80%) and Vitaliy Kurlin (10%).

Project : Mobile robot chemists for autonomous solar fuels research.

Sam completed a 4-year degree in Chemistry at Liverpool, UK.

Michael Walker's photo PhD student Mr Michael Walker (since October 2019) is supervised by the MIF director Andy Cooper, Vitaliy Kurlin, Yue Wu and Ellen Piercy (Unilever).

Project : Vision-based estimation of viscosity, bubble distributions and impurities of liquids.

Michael completed a BSc degree in Physics.

Danny Ritchie's photo PhD student Mr Danny Ritchie (since October 2021) is funded by Chemistry and supervised by Matthew Dyer, Vladimir Gusev, Vitaliy Kurlin, and Matt Rosseinsky.

Project : Machine learning, mathematical optimisation and algorithmic techniques for materials.

Danny completed a 1st class degree in Physics at the University of Manchester, UK.

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Join the group in Data Science theory and applications

If you know C++ or Python, and wish to apply for a PhD studentship or a postdoctoral fellowship at Liverpool, e-mail me.

External funding opportunities: we are looking for postdoctoral candidates with mathematical and programming skills.

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Education : PhD (2003), MSc×2 and PGCert

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Experience : CV and job history since 2000

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