Fleming Initiative - Research Fellow in Generative AI for Molecular Design

The Fleming Initiative offers an innovative approach to the challenge of AMR – combining research, behaviour change, public engagement, and policy to provide real-world solutions that work to protect the health security of local populations around the world. At the core of our initiative is the transformative approach of co‑locating diverse expertise and putting society at the heart of solving this crisis, in the Fleming Centre London, which is being developed at the historic St Mary’s Hospital Campus and due to open in 2028.

The Initiative is run under the Directorship of Professor Alison Holmes, an internationally recognised expert in Infectious Diseases and Antimicrobial Resistance and has several strands of programmatic research, funded by a range of partners. This project falls within the Science and Innovation pillar of the Fleming Initiative’s programme of research.

What you would be doing:

You will lead the development of advanced generative AI models for the design of novel structural variants of bioactive molecules. These models will be developed to predict key molecular properties associated with bacterial uptake, integrating both static molecular descriptors and dynamic experimental data to improve the estimation of small‑molecule accumulation in bacteria. A central challenge will be ensuring that optimisation of target properties—such as bacterial accumulation—preserves essential biological activity and pharmacophore requirements. To address this, the research will focus on developing hybrid AI approaches that incorporate domain knowledge, molecular constraints, and mechanistic insights directly into the generative learning process, improving both the robustness and interpretability of the resulting models.

The project will involve the integration of chemoinformatic features and learned molecular representations developed in collaboration with other PDRA’s across the programme. Working with rich, real‑world experimental datasets generated within the consortium, you will contribute to the development of a predictive framework—a “chemical rulebook”—for understanding and predicting small‑molecule accumulation in bacteria. This research sits at the intersection of AI innovation, chemistry, and experimental microbiology, with direct implications for antibiotic discovery and antimicrobial drug development.

The successful candidate will be self‑motivated and capable of leading a complex, collaborative research programme as part of a broader interdisciplinary team. You will contribute to a dynamic and ambitious Grand Challenge Project funded by GSK and the Fleming Initiative, working closely with multidisciplinary researchers including experts in microbiology (Dr Andrew Edwards), data science (Dr Marko Storch), and AI/ML for Science (Prof. Ramon Villar and Prof. Mauricio Barahona), as well as industrial collaborators at GSK.

What we are looking for:

• PhD qualification (or equivalent experience) in Artificial Intelligence or Machine Learning
• Strong expertise in AI and machine learning, together with excellent project management and communication skills, will be essential.

The role will involve publishing in leading journals and top‑tier AI/ML conferences, presenting research outcomes both within the programme and internationally, and actively contributing to the wider research activities of Professor Russo’s group.

What we can offer you:

• The opportunity to continue your career at a world‑leading institution.
• Sector‑leading salary and remuneration package (including 38 days off a year).