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School of Physical and Chemical Sciences

Physics and machine-learning join hands as molecular modelling doctoral network is awarded €2.6m EU Horizon funding

The EU Horizon Europe Marie Skłodowska–Curie Actions Doctoral Network ‘PHYMOL’ has been awarded nearly €2.6m following an application coordinated by Queen Mary’s Dr Alston J. Misquitta.


PHYMOL involves an excellent, transnational, multi sector network of researchers from universities, research centres and industry across France, Hungary, Germany, Luxembourg, Poland, Spain, the Netherlands and the United Kingdom to train doctoral candidates. It also includes private sector, laboratories and supercomputing centres and academic institutes associated partners in Norway, Spain and USA via research collaborations. skills development and secondments. It is one of 144 doctoral networks across the EU to be awarded in the MSCA DN (2021) call.

The consortium brings together leading experts in the fields of molecular simulations, quantum chemistry, crystal structure prediction, intermolecular modelling, spectroscopy, machine-learning, and nano-clusters, from 12 academic institutes and national laboratories, and 4 industrial entities, in an ambitious programme of research and training to establisha new generation of researchers in the field of molecular modelling.

PHYMOL combines the most advanced physical understanding of molecular interactions with machine learning in a symbiotic manner that will lead to a new generation of researchers capable of advancing solutions to problems of importance in healthcare, energy and the environment, as well as fundamental science.

Dr Misquitta, Lecturer in Condensed Matter and Material Physics, said: “The PHYMOL network will train a new generation of researchers in cutting-edge areas of a field that lies at the heart of molecular science. The research in PHYMOL is exciting in the way in which fundamental theory of molecular interactions is intertwined with spectroscopic computations to allow benchmarking against very accurate experimental data. Physical models are strongly linked with machine learning to result in interaction models applicable across a wide set of systems, and all of this comes together in simulations of complex molecules systems of interest to industry.

“All of this is carried in a close network of academic institutes, laboratories and industry. The private sector is an integral part of PHYMOL, and those partners will take part in management, training and research. With this union of forces from academia, industry from the EU and the USA, PHYMOL looks to keep molecular simulation techniques at the forefront of industry and science in the EU.”

Professor Wen Wang, Queen Mary's Vice-Principal and Executive Dean for Science and Engineering, said “I’m delighted with this award, which will enhance our engagement with partners and industry across countries, and provide researchers with high-quality scientific and transferable skills.

Congratulations to the members and partners, the research support team in the School of Physical and Chemical Sciences, and our EU Grants unit, for this fantastic outcome from their hard work.”

The scheme will admit a total of at least 10 doctoral candidates with recruitment starting in October 2022, and s. As an MSCA Doctoral Network, there will be a strong emphasis on researcher development and transnational mobility through secondments that span sectors and countries, with high-quality scientific and transferable skills training provided through network-wide schools, workshops and conferences – leading to a PhD award. Some of the training and secondments will be provided thanks to collaborations with PHYMOL partners: MolSSI (Berkeley), HITRAN (Harvard), CESGA (Spain), NANOGAP (Spain), Soldrevet Chemistry (Norway) and Auburn University (USA).

The research projects in PHYMOL span the fundamentals of intermolecular interactions, model building, and simulations of materials of scientific and industrial interest. Thus, it will include projects on important challenges in intermolecular perturbation theory, on combining physical models with machine learning approaches to yield even higher precision, in applications  of these models to challenging systems in high-precision studies needed for answering fundamental questions about protoplanetary discs and atmospheric chemistry, and to simulate complex systems such as quantum atomic clusters and molecular crystals under confinement.

The projects in PHYMOL will be led by prominent scientists and established researchers including:  Dr Alston J. Misquitta and Dr Rachel Crespo-Otero from Queen Mary University of London (United Kingdom); Prof. Berta Fernández Rodríguez and Prof. Saulo A. Vázquez Rodríguez from Universidad de Santiago de Compostela (Spain); Prof. Alexandre Tkatchenko from Université du Luxembourg; Dr Tijs Karman, Prof. Gerrit C. Groenenboom and Prof. Ad van der Avoird from Radboud University (The Netherlands), Prof. Dr. Piotr Żuchowski from Universytet Mikołaja Kopernika (Poland); Dr. Maria Pilar de Lara-Castells from Consejo Superior de Investigaciones Cientificas (Spain); Prof. Jean-P. Piquemal and Dr. Louis Lagardere from Sorbonne Université (France); Prof. Attila G. Császár from Eötvös Loránd University (Hungary); Dr. Marcus Neumann from Avant-garde Materials Simulations (Germany); and Dr. Alberto Hernando from KIDO Dynamics (Spain).



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