We are inviting applications for a PhD studentship in Computer Science at the University of Liverpool, starting 1 October 2026 (apply by 15 January 2026).

The studentship is part of the EPSRC Centre for Doctoral Training in Digital and Automated Materials Chemistry, offering cohort-based training and access to a large interdisciplinary community working on digital and automated methods for materials discovery.

The project develops logic-based constrained sampling methods (SAT/SMT-style encodings, approximate uniform sampling) to generate chemically sensible, unbiased starting structures for crystal structure prediction (CSP) workflows.

The project will focus on:

• logical encodings of chemistry constraints
• SAT-based sampling to generate structures
• integrating samplers into CSP workflows
• comparing with generative AI and heuristic approaches

This is a CS-heavy project at the chemistry/CS interface. A background in SAT/SMT, formal methods, or related areas is highly relevant; no prior chemistry knowledge is required.

Further details and application instructions:
Crystal Structure Generation by Constrained Combinatorial Sampling – University of Liverpool

Informal enquiries: Friedrich Slivovsky.