Research Scientist - Quantum Chemistry and Machine Learning

Isomorphic Labs • Full-time • London, Greater London, England, United Kingdom • 3w ago

Combine quantum chemistry and machine learning to shape the future of drug discovery at one of the most innovative AI companies in the world.

About the Company

Isomorphic Labs, a London-based Alphabet company, is pioneering a computational and AI-first approach to drug discovery. Focused on accelerating the development of effective and affordable medicines, the company fosters a collaborative, interdisciplinary, and inclusive culture dedicated to transforming global healthcare through digital biology.

About the Opportunity

As a Research Scientist in Quantum Chemistry and Machine Learning, you'll lead or contribute to novel computational research projects that simulate biochemistry to support AI-driven drug discovery. You'll design models, generate data, and scale simulations using cutting-edge cloud infrastructure. This role offers exposure to high-impact, interdisciplinary work alongside world-class scientists, with opportunities for leadership, collaboration, and personal growth in a mission-driven environment. Hybrid working is supported (3 days/week in-office).

What We're Looking For

Essential:

PhD or equivalent in a technical field
Strong experience applying computational chemistry in research
Solid foundation in biology, chemistry, or physics
Exposure to applied machine learning
Project supervision or leadership experience (depending on seniority)

Desirable:

PhD in chemistry or physics
Research publications or ML codebase contributions
Experience with ML tools (JAX, PyTorch, TensorFlow) and scientific libraries (NumPy, SciPy, Pandas)
Strong knowledge of maths/statistics (linear algebra, calculus, etc.)
Cross-disciplinary research experience, especially with real-world datasets or ML accelerators
Knowledge of advanced ML techniques (GNNs, generative models, large-scale DL, etc.)