Senior ML Scientist: Molecular Discovery & Generative

Enigma; Greater London; Hybrid; GBP 120,000 - 150,000; Full time

Job summary

Enigma is pioneering an AI-driven molecular discovery platform in London, seeking a Senior Machine Learning Scientist. You will own core ML components, shape scientific direction, and define the architecture for scalable, production-ready solutions.

You’ll work with biology and chemistry experts to translate complex challenges into computational strategies. The role emphasizes technical leadership, rigorous evaluation, and end-to-end ML delivery from prototype to production in a hybrid London

Qualifications

• Significant experience applying ML to structural biology, computational chemistry or drug discovery.
• Proven experience leading ML initiatives and setting technical direction.
• Deep expertise in protein structure prediction, molecular docking or generative molecular design.
• Strong hands-on experience with PyTorch and the scientific Python ecosystem.
• Experience developing high-quality deep learning codebases.
• Proven ability to evaluate models with rigorous reproducibility and experiments.

Responsibilities

• Lead the technical direction of the molecular discovery platform, including modelling approaches and research priorities.
• Develop and optimise models for protein structure, docking, generative design, and candidate scoring.
• Collaborate with computational biologists and chemists to translate discoveries into scalable ML solutions.
• Establish rigorous evaluation frameworks, benchmarks and reproducible ML pipelines.
• Build for scale by taking research prototypes to production with strong software engineering practices.
• Contribute to hiring, mentoring and developing ML engineers and scientists.

Skills

Python

PyTorch

Deep Learning

Generative models

Molecular discovery

Structural biology knowledge

Education

PhD in a quantitative/computational discipline

Job description

Enigma is pioneering an AI-driven molecular discovery platform in London, seeking a Senior Machine Learning Scientist. You will own core ML components, shape scientific direction, and define the architecture for scalable, production-ready solutions.

You’ll work with biology and chemistry experts to translate complex challenges into computational strategies. The role emphasizes technical leadership, rigorous evaluation, and end-to-end ML delivery from prototype to production in a hybrid London