Applications are invited for a 3.5-year PhD studentship at the University of Cambridge under the supervision of Prof. Markus Kraft as part of the Computational Modelling Group. We are looking for a highly motivated and enthusiastic individual who can think independently and collaborate effectively as part of dynamic, multidisciplinary team.

The ability to design and predict the existence of materials with properties tailored for specific applications is an important technology with many applications in the energy transition and health care. The successful candidate will join a multi-disciplinary team developing methods for the digital discovery of reticular materials. This is a class of materials with highly structured frameworks formed by linking molecular building blocks into networks with customisable properties. To date, the team has mined the literature to create a database of materials, developed data structures to describe the Lego-like nature of their assembly, developed algorithms that exploit the data structures to predict the existence of new materials, calculated the properties of known and predicted materials, and used large language models to extract information from the literature about synthesis processes, and predict the process steps required to synthesise new materials. The vision is to automate the discovery and synthesis of materials with properties that are tuned for specific applications.

The work performed in the project would contribute to The World Avatar (TWA) project, a disruptive approach pioneered by Prof. Kraft to leverage knowledge graph-based technology to share data and create interoperability across different technical and social domains. As part of their application, the successful candidate should submit a research proposal with a suggestion of how they would harness and develop the ideas underlying The World Avatar to work towards the vision of the automated discovery and synthesis of materials. Some of the recent open access preprints on our group webpage may be a good source of inspiration. The quality of the research proposal will be assessed as part of the application process.

The studentship starts in October 2025 and is part-funded by Cambridge CARES-- the Cambridge Centre for Advanced Research and Education in Singapore. The student would be required to spend years two and three of the PhD at Cambridge CARES in Singapore, with the remainder of the time based in Cambridge, UK.

The University actively supports equality, diversity and inclusion and encourages applications from all sections of society. The University has a responsibility to ensure that all students are eligible to live and study in the UK and, for this studentship, also in Singapore.

Applicants should have or shortly expect to obtain a first or high second-class degree from a UK university, or an equivalent standard from an overseas university in a relevant science or engineering discipline. Applicants should have excellent oral and written communication skills. Applicants would be expected to demonstrate a track record that shows some evidence of exposure and significant interest in programming and scientific computing. Exposure to and an interest in one or more of quantum chemistry, molecular dynamics or other aspects of computational chemistry, ontologies and knowledge graphs is desirable.

The studentship is open to UK citizens and overseas students. Applications for a PhD in Chemical Engineering should be submitted via . You must specify Prof Markus Kraft as your prospective supervisor and note vacancy reference number NQ43765/ "CARES studentship" in your application. The successful candidate would need to secure funding for the UK part of the studentship, for example by winning a scholarship. Full details of scholarships, the university's entrance requirements and equivalent international qualifications are available online. The deadline for scholarship applications on 03 Dec 2024. We are unable to consider incomplete or late applications.

The University actively supports equality, diversity and inclusion and encourages applications from all sections of society.

The University has a responsibility to ensure that all employees are eligible to live and work in the UK.