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Details of Grant 

EPSRC Reference: EP/X032663/1
Title: PSDI Phase 1b
Principal Investigator: Bicarregui, Dr J
Other Investigators:
Montanari, Dr B Matthews, Dr BM Bunakov, Mr V
Researcher Co-Investigators:
Dr A Nieva de la Hidalga
Project Partners:
Department: Scientific Computing Department
Organisation: STFC Laboratories (Grouped)
Scheme: Standard Research - NR1
Starts: 01 October 2022 Ends: 10 January 2026 Value (£): 3,471,727
EPSRC Research Topic Classifications:
Artificial Intelligence Catalysis & Applied Catalysis
High Performance Computing Research approaches
EPSRC Industrial Sector Classifications:
Related Grants:
Panel History:
Panel DatePanel NameOutcome
11 Nov 2022 DRI Programme Phase 1b Assurance Panel Announced
Summary on Grant Application Form
PSDI is a key enabler of Digital Chemistry and Materials Discovery, providing a platform to underpin the role of digital technologies and AI in enabling discovery across the Physical Sciences, and linking to data infrastructures in other domains. Through PSDI, researchers will be able to leverage the combination of the transformative potential of digital technologies with molecular and materials science principles to support their everyday working practice whilst at the same time accelerating discovery and innovation. PSDI will help drive the missions to achieve a Net Zero Chemicals Sector by 2041; reimagine materials discovery to accelerate technologies for Net Zero; and optimise drug discovery beyond small molecules.

Today, each physical science research infrastructure, from individual laboratories to large facilities, has essentially its own isolated data ecosystem which are often bespoke with varying degrees of management. In contrast, many other domains have data-centric infrastructures for collecting and reusing data which act as community hubs and drivers of new methods and discoveries. There is a clear need within physical sciences for an additional infrastructure layer to enable researchers to acquire, analyse and share their data in addition to searching, using and aggregating a wide range of existing resources whilst ensuring that each dataset can remain dedicated to its specific application.

There is a need to preserve and exploit outputs from past research while keeping pace with the increasing rate of data generation, the latter posing the greatest challenge and potential for innovation. New chemicals, materials and devices are key to a sustainable future, both environmentally and financially. The UK needs to invent its way out of seemingly conflicting targets of maintaining economic growth whilst making unprecedented strides towards an imminent net zero carbon output and PSDI will be the enabling vehicle for this approach.

This phase of PSDI builds on the results of the PSDI pilot project which ran from November 2021 to March 2022 (www.psdi.ac.uk). In this second phase of PSDI, we will begin to implement the recommendations that were developed during the PSDI pilot phase. We will commence development of the PSDI "Hub" and a number of "Pathfinders" which will seed the population of the Hub. This Phase will also continue community engagement activities and initialise a community governance mechanism for PSDI, as well as exploring and evaluating possible future pathfinders.

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