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.

Chemical biology is spearheading the development & translation of novel molecular tools and technologies to study biology and develop biomedical understanding. Dovetailing these platforms with industry 4.0/5.0 breakthroughs in automation & robotics, artificial intelligence & machine learning, the CDT will unlock the Lab of the Future paradigm. This will redefine the state of the art with respect to making, measuring, modelling & manipulating molecular interactions in biological systems, leading to novel R&D workflows, promoting efficient design-test cycles and driving sustainability. These molecular technologies will (i) enable biological & medical research, (ii) revolutionise understanding of disease & (iii) create novel diagnostics, drugs & therapies, focusing increasingly on individual patient outcomes. They will also impact the agri-tech sector which faces huge demand to increase productivity by unlocking strategies to e.g. track agrochemicals in plants/soil, understand modes of action & drive precision farming. Similarly, advances in personal care industrial processes are critically dependent on development of molecular technologies to gain insight into structured product design. The application of novel molecular tools/technologies, Lab of the Future strategies & their commercialisation through the instrumentation science sector is thus critical to the UK economy, supporting >4,500 healthcare, personal care, agri-science & biotech companies. This will transform (i) therapeutic, agrochemical & personal care product discovery (ii) med-tech/biotech/healthcare instrumentation R&D pipelines & (iii) stimulate creation of SMEs. Working closely with civic partners including Hammersmith & Fulham Council and the NHS, the CDT's talent & research pipeline will act as a growth engine for one of the most rapidly expanding Life Science ecosystems in Europe, the White City Innovation District. Given the importance of Chemical Biology to UK plc there is great demand but short supply of Chemical Biology PhD graduates able to match the pace of innovation across the physical/life science interface, at a time when industry & health sectors need these skills to accelerate productivity. The CDT in Chemical Biology: Empowering UK BioTech innovation with its unique 5 year programme: 1 year MRes + 3 year PhD + 1 year ELEVATE Fellowship directly addresses this skills gap by training a new generation of career-ready graduates, able to embrace the Lab of the Future concept and unlock its potential by fusing innovative molecular tools & tech with industry 4.0 & 5.0 advances to study molecular interactions & develop applications in the life science, agriscience & personal care sectors. CDT students will benefit from a research and training programme created with >100 industry/external stakeholders designed to meet future employer's needs. Our cohort-based programme with EDI at its heart, will allow students to contextualise their work within wider CDT activities & find novel solutions to their research, supported by one of the world's largest Chemical Biology communities: the Institute of Chemical Biology (>165) research groups. Students will be trained in multidisciplinary blue skies/translational research, lean innovation, scale fast/fail fast approaches, creating scientists able to understand molecular technologies, sustainable product design, early-stage commercialisation, & industry's pace of change. To support this, our training includes Future Lab & HackEDU courses (prototyping training), a drug screening programme, Biz-Catalyst (entrepreneurial training), InnovaLab (SME accelerator), a Data Science course, Human Centred Design, Science Communication (with BBC) & Bioethics/RRI/Sustainability/Policy courses. Following PhD completion, students can enter the ELEVATE fellowship programme, bridging the gap between PhD & industry/academia, offering training, personalised workplace opportunities & enable students to kickstart new companies.