AI for Chemistry: AIchemy

化学影响着我们生活的大部分领域，包括医疗保健、能源生产和环境。它也是英国第二大制造业，雇用14万人。该中心将把人工智能（AI）的变革力量带到化学领域，并由此产生重大的社会影响。人工智能和化学都是快速发展且历史上独立的研究学科，在这两个领域的界面上有巨大的合作潜力。今天，相对较少的英国实验化学家正在利用人工智能（例如，用于反应优化），并且很少有相应的自动化设施来这样做，这是错失的机会。机器学习方法的使用在计算化学中更常见，但在这里我们也经常数据贫乏，数据稀疏。在一些人工智能领域，如自然语言处理，也有快速发展的前沿工业研究，如果我们要利用这一技术的前沿，就必须采取跨部门的方法。这个中心（AIchemy）将汇集人工智能领域的领先研究人员和人工智能与化学接口的开拓者，跨越大学和工业。我们将利用四个核心合作机构（利物浦大学、帝国大学、剑桥大学和南安普顿大学）的独特设施和研究所，其中包括材料创新工厂（MIF）、数字分子设计与制造研究所（DigiFAB）和I-X科学人工智能中心。除了6名首席研究员外，我们还在9个机构中安排了25名其他研究员，涵盖人工智能，机器人技术以及各种实验和计算化学子学科和职业阶段。该团队还包括机器人和自动化（利物浦和帝国），化学问题的自然语言处理（剑桥）和物理科学数据基础设施（PSDI，南安普顿）中的数据管理方面的独特专业知识。这个多元化的团队和相关设施为我们提供了广泛的专业知识和临界质量，使我们成为英国这项活动中心的核心。AIchemy将在人工智能/化学界面方面开展世界领先的研究，建立在英国在这一领域的独特优势基础上，最初通过6个先行者项目开发。该中心还将建立一种以通用格式共享化学研究数据和代码的方法，以统一目前分散的英国研究格局。我们的目标还包括通过中心的泵启动资金，定制培训，访问数据集和事件（例如，AI挑战使用集线器生成的数据）。为了确保这一学科的长期健康发展，我们还将把资源集中在由早期职业学者领导的项目上。该中心将建立一个包括核心合作伙伴以外的大学和行业利益相关者在内的英国范围内的联盟，包括人工智能和化学领域的15个广泛的第一天行业合作伙伴，并将在完整的提案中进一步扩大。该团队在行业参与和知识转移方面有着出色的集体记录;例如，MIF将100名行业研究人员与学者一起安排在一个共同的设施中;化学与IX位于帝国理工学院价值20亿英镑的白城校园内，并且有共享空间，使800名科学家和行业合作伙伴能够共同应对共同的挑战，为早期公司量身定制实验室和办公室。反映出在其他科学领域（如结构生物学）取得的巨大利益，该中心将改变英国化学学科的格局，将人工智能从相对小众的活动转变为核心的平台方法。

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.