Member of Scientific Staff, Computational Chemistry

About the role

Ai Bio is a stealth startup building infrastructure for automated biological data generation. This founding role owns the computational chemistry stack end-to-end, bridging the gap between synthetic chemistry, cheminformatics, and lab automation. You will design systems for synthesis planning and chemical identity, ensuring that computational models directly inform and learn from automated laboratory execution.

Responsibilities

• Develop and implement computational strategies for automated synthesis planning.
• Establish rigorous standards for chemical identity, registration, and structural representation.
• Collaborate with synthetic chemists and automation engineers to translate expert judgement into computational workflows.
• Integrate planning, synthesis, and experimental results to create a feedback loop for model improvement.
• Manage chemical data pipelines, including vendor catalogues and building-block inventories.
• Define and maintain production-quality code for chemical data infrastructure.

Required skills

• Synthetic organic chemistry
• Cheminformatics
• SMILES
• SMARTS
• Retrosynthesis
• RDKit
• Chemical databases
• API integration

Nice to have

• Machine learning
• Reaction prediction
• High-throughput experimentation
• Multi-objective optimisation
• Laboratory automation
• ELN
• LIMS

Qualifications

• Background in computational chemistry or cheminformatics with experience in synthetic chemistry
• Background in synthetic chemistry with experience in modelling and software

Benefits

• 30 days annual leave
• Public holidays
• Pension with 10% employer contribution
• Bupa private health cover

About the Company

Ai Bio is a stealth startup operating at the intersection of AI and biology. The company is focused on building infrastructure to produce high-quality, traceable biological data.