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.

We will train a cohort of students at the interface between the physical and computer sciences to drive the critically needed implementation of digital and automated methods in chemistry and materials. Through such training, each student will develop a common language across the areas of automation, AI, synthesis, characterization and modelling, preparing them to become both leader and team player in this evolving and multifaceted research landscape. The lack of skilled individuals is one of the main obstacles to unlocking the potential of digital materials research. This is demonstrated by the enthusiastic response toward this proposal from our industrial partners, who span sectors and sizes: already 35 are involved and we have already received cash support corresponding to over 27 full studentships. This proposal will deliver the EPRSC strategic priority "Physical and Mathematical Sciences Powerhouse" by training in "discovery research in areas of potential high reward, connecting with industry and other partners to accelerate translation in areas such as catalysis, digital chemistry and materials discovery." The CDT training programme is based on a unique physical and intellectual infrastructure at the University of Liverpool. The Materials Innovation Factory (MIF) was established to deliver the vision of digital materials research in partnership with industry: it now co-locates over 100 industrial scientists from more than 15 companies with over 200 academic researchers. Since 2017, academics and industrial researchers from physical sciences, engineering and computer sciences have co-developed the intellectual environment, infrastructure and expertise to train scientists across these areas. To date, more than 40 PhD projects have been co-designed with and sponsored by our core industrial partners in the areas of organic, inorganic, hybrid, composite and formulated materials. Through this process, we have developed bespoke training in data science, AI, robotics, leadership, and computational methods. Now, this activity must be grown scalably and sustainably to match the rapidly increasing demand from our core partners and beyond. This CDT proposal, developed from our previous experience, allows us to significantly extend into new sectors and to a much larger number of partners, including late adopters of digital technologies. In particular, we can now reach SMEs, which currently have limited options to explore digitalization pathways without substantial initial investment. A distinctive and exciting training environment will be built exploiting the diverse background of the students. Peer learning and group activities within a cross-disciplinary team will accelerate the development of a common language. The ability to use a combination of skills from different individuals with distinct domain expertise to solve complex problems will build the teams capable of driving the necessary change in industry and academia. The professional training will reflect the diversity of career opportunities available to this cohort in industry, academia and non-commercial research organizations. Each component will be bespoke for scientists in the domain of materials research (Entrepreneurship, Chemical Supply Chain, Science Policy, Regulatory Framework). External partners of training will bring different and novel perspectives (corporate, SMEs, start-ups, international academics but also charities, local authorities, consultancy firms). Cohort activities span the entire duration of the training, without formal division between "training" and "research" periods, exploiting the physical infrastructure of MIF and its open access area to foster a strong and vital sense of community. We will embed EDI principles in all aspects of the CDT (e.g. recruitment, student well-being, composition of management, supervisory and advisory teams) to make it a pervasive component of the student experience and professional training.