PhD in Chemistry: Mitigating Synthesisability Loss in 3D Generative Models (PhD)

Tuition is 29,347 USD per year. Applications for the Sep 2027 intake close on Jun 30, 2027.

Overview

Can AI design molecules that are both truly novel and actually makeable? This PhD will combine 3D generative modelling, structural informatics, and chemical insight to tackle a central challenge in modern drug discovery, training researchers at the interface of AI, synthesis, and automation.

The molecule design process is often hampered by high costs and lengthy development cycles. Recent advances in 3D-aware generative models offer a promising route to accelerate novel molecule discovery, yet these approaches frequently produce compounds that are not practically synthesizable. This project will systematically investigate how 3D-molecular novelty impacts synthesisability and will develop methods to mitigate this loss. Building on state-of-the-art 3D architectures, the research will quantify the synthesisability gap by integrating conditioning constraints from high-quality informatics sources such as the Cambridge Structural Database.

• Multiple levels of 3D complexity, e.g., the incorporation of interaction field constraints from resources like Isostar, Superstar, and hotspot potentials, will be developed to understand their impact on synthesisability.
• Validation will be achieved through case studies targeting well-characterised systems (e.g., hERG and neglected tropical disease targets), ensuring that the outputs have direct relevance to molecule discovery pipelines.

The project is positioned to bridge the gap between digital design innovation and practical synthesis, addressing a critical bottleneck in AI-driven materials chemistry.

The University of Liverpool, founded in 1882 and located in the vibrant city of Liverpool, is a research-intensive institution with a global student body of around 32,000, including approximately 17,700 international students. The university offers a wide range of programs—over 200—across sciences, engineering, humanities, health and business, combining rigorous academics with practical industry links. Its historic campus and city connections provide a lively cultural setting and strong transport links across the UK and beyond.

Research and employability are central to the Liverpool experience, with interdisciplinary projects, industry partnerships and extensive placement opportunities embedded in many degrees. Students benefit from modern facilities, dedicated career services and a supportive academic community that helps translate theory into professional practice. The university's global networks also create exchange and collaboration pathways for study abroad and joint research.

International students receive comprehensive support from pre-arrival guidance to on-campus services, including English language support, visa advice and student societies that foster social integration. Liverpool’s affordable living costs relative to other UK cities, combined with its cultural life and sporting traditions, make it attractive to students seeking a balanced academic and social experience. The University of Liverpool is well-suited to ambitious students aiming for impactful research, strong career outcomes and a cosmopolitan student life.