Fleming Initiative - Research Fellow in Generative AI for Molecular Design

This post is funded by a new exciting partnership, led by Imperial College London and Imperial College Healthcare NHS Trust.  This partnership, the Fleming Initiative, aims to tackling antimicrobial resistance (AMR) through a people-centred and convergence science approach.

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.

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.

You 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:

• A PhD (or equivalent) in Artificial Intelligence or Machine Learning
• Strong expertise in AI and machine learning, together with excellent project management and communication skills are essential.
• The role involves 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 the group.

Please see job description for a full list of requirements.

What we can offer:

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

Further Information

Please apply at: https://www.imperial.ac.uk/jobs/ using the position number ENG03954

In addition to completing the online application please attach: 

• A full CV, with a list of all publications
• A research statement indicating what you see are interesting research issues relating to the above post and why your expertise is relevant.

Closing Date 12^th July 2026 (midnight)

For informal enquiries email Professor Alessandra Russo a.russo@imperial.ac.uk

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