Chemistry impacts most areas of our lives, including healthcare, energy production, and the environment. It is also the UK's second largest manufacturing industry, employing 140,00 people. This hub will bring the transformative power of artificial intelligence (AI) to the area of chemistry, and by doing so have a major societal impact. Both AI and chemistry are fast-moving and historically separated research disciplines, and there is huge untapped potential to collaborate at the interface of these two fields. Today, relatively few UK experimental chemists are exploiting AI (e.g., for reaction optimization), and few have corresponding automation facilities to do this, which is a missed opportunity. The use of machine learning methods is more common in computational chemistry, but here also we are often data poor, and data is sparse. In some AI fields, such as natural language processing, there is also rapidly evolving, leading-edge industrial research, necessitating a cross-sector approach if we are to exploit the cutting edge of this technology. This hub (AIchemy) will bring together leading researchers in AI and trailblazers at the interface of AI for chemistry, spanning both university and industry. We will exploit unique established facilities and institutes in the four core partner institutions (Universities of Liverpool, Imperial, Cambridge, and Southampton) where cross-discipline working has already been achieved: this includes the Materials Innovation Factory (MIF), the Institute for Digital Molecular Design and Fabrication (DigiFAB), and the I-X Centre for AI in Science. In addition to the 6 lead investigators, we have aligned 25 other investigators across nine institutions, spanning the areas of AI, robotics, and a diverse range of experimental and computational chemistry sub-disciplines, and career stages. The team also includes unique expertise in robotics and automation (Liverpool & Imperial), natural language processing for chemistry problems (Cambridge) and data curation in the Physical Sciences Data Infrastructure (PSDI, Southampton). This diverse team and associated facilities give us the breadth of expertise and critical mass to become the core of a UK hub for this activity. AIchemy will carry out world-leading research at the AI/chemistry interface, building on distinctive UK strengths in this area and developed initially via 6 Forerunner Projects. The Hub will also build an approach for sharing chemistry research data and code in a common format to unite the currently fragmented UK research landscape. We also aim to dramatically broaden the number of AI researchers tackling chemistry problems, and vice versa, through a mixture of pump-priming funding in the hub, bespoke training, access to datasets, and events (e.g., AI challenges using hub-generated data). To ensure the long-term health of this discipline, we will also focus resource on projects that are led by early career academics. The hub will build a UK-wide consortium involving university and industry stakeholders outside of the core partners, including a broad set of 15 day-one industry partners across the sectors of AI and chemistry, to be further expanded in the full proposal. The team has an excellent collective track record in industry engagement and knowledge transfer; e.g. MIF collocates 100 industry researchers in a common facility with academics; Chemistry is co-located with IX at Imperial's £2 Bn White City campus, and there are shared spaces to enable 800 scientists and industry partners to work together on common challenges, with tailor-made labs and offices for early stage companies. Mirroring the enormous benefits that have been achieved in other science areas, such as structural biology, this hub will transform the UK landscape for the discipline of chemistry, transforming engagement with AI from a relatively niche activity to a core, platform methodology.

Digital twins are a fusion of digital technologies considered by many leading advocates to be revolutionary in nature. Digital twins offer exciting new possibilities across a wide range of sectors from health, environment, transport, manufacturing, defence, and infrastructure. By connecting the virtual and physical worlds (e.g. cyber-physcial), digital twins are able to better support decisions, extend operational lives, and introduce multiple other efficiencies and benefits. As a result, digital twins have been identified by government, professional bodies and industry, as a key technology to help address many of the societal challenges we face. To date, digital twin (DT) innovation has been strongly driven by industry practitioners and commercial innovators. As would be expected with any early-adoption approach, projects have been bespoke & often isolated, and so there is a need for research to increase access, lower entry costs and develop interconnectivity. Furthermore, there are several major gaps in underpinning academic research relating to DT. The academic push has been significantly lagging behind the industry pull. As a result, there is an urgent need for a network that will fill gaps in the underpinning research for topics such as; uncertainty, interoperability, scaling, governance & societal effects. In terms of existing networking activities, there are several industry-led user groups and domain-specific consortia. However, there has never been a dedicated academic-led DT network that brings together academic research teams across the entire remit of UKRI with user-led groups. DTNet+ will address this gap with a consortium which has both sufficient breadth and depth to deliver transformative change.

Our vision for the TransiT Hub is to harness the transformative power of Digital Twinning, and associated digital technologies, to solve the most pressing problems of our age - the rapid and radical decarbonisation of transport , holistically, across all modes - Road, Rail, Air and Maritime, and at a national scale. The TransiT Hub will create a new interdisciplinary challenge-led national digital twinning capability to deliver scalable solutions of the integration and decarbonisation of transport, providing the thought leadership and coordination it requires. This is an urgent response to the climate emergency that will advance understanding of a complex and adaptive system, reducing uncertainty and risk for time-critical investments into sustainable, ethical and affordable decarbonisation. It will be centred on expert problem articulation of the challenges, ensuring planners, operators, and policy makers, will use this new capability to deliver national transformation and realise good climate, economic and social outcomes across the stakeholder community, as well as providing a blueprint for other sectors. While past approaches utilised small-scale, real-world trials and progressive scale-up, the need for rapid transition to a low-carbon economy, combined with the increasingly complex interaction between transport modes precludes this approach. This situation is currently holding back private and public investment and risking the UK's leadership in tackling climate change. Scalable digital twinning offers a way of quickly assessing and narrowing the decarbonisation options for the complex whole transport system. To? realise our vision we will co-create 9 Federated Transport Digital Twins across modes and passenger/freight types, culminating in a Federated Transport System of Systems (FTSoS). These FTDTs will use novel capabilities to support the design, development, delivery and operation of a reliable, secure, resilient, inclusive, decarbonised transport system at lowest cost and delivering best value. We will use an active and agile learning-by-doing approach, that can adjust to stakeholders, withstand scrutiny, and feedback new knowledge to the next iteration. The creation of the FTSoS will address a new paradigm of Whole System Digital Twinning - bringing together, coordinating and extending existing DTs in the sector, delivering capabilities currently unachievable within siloed mode specific DTs. Our approach addresses the challenges in interoperability, security and resilience, human-centred design, data management, policy delivery, and new business models, whilst leveraging existing DTs, and Cyber Physical Infrastructure, and growing national digital twinning expertise and capability. This will be shared with, and benefit from, wider national DT programmes, including NDTP and Energy System DT (ENSIGN), and other strategic investments such as DARE and the EPSRC Transport DT Network+, as well as linking with representative bodies and collaborations such as DfT's TRIB and the DT Hub. The Hub will bring together seven distinguished higher education institutions, UofG, HW, UoL, UoB, CU, UoC and UCL that reflect a careful balance across modelling transport modes and the cross cutting themes essential for federated digital twinning including human factors, cyber security,? connectivity, policy, economics, and digital twinning tools. Furthermore, significant in kind support has been committed by external partners across government and industry partners, including the Department for Transport and over 40 organisations across the transport sector. Our foundational work will be explored through application focused use cases developed with our industrial and academic partners providing practical anchoring of the research; knowledge transfer through bi-directional secondments and the generation of evidence to support robust policy