Research Scientist; Quantum Chemistry and Machine Learning

Research Scientist (Quantum Chemistry and Machine Learning), London

Isomorphic Labs is applying frontier AI to help unlock deeper scientific insights, faster breakthroughs, and life‑changing medicines with an ambition to solve all disease.

Isomorphic Labs (Iso Labs) was launched in 2021 to advance human health by building on and beyond the Nobel‑winning Alpha Fold system. Our interdisciplinary team of drug discovery experts and machine learning specialists has built powerful new predictive and generative AI models that accelerate scientific discovery at digital speed. We are continually innovating on model architecture and developing cutting‑edge capabilities to advance rational drug design.

Every day, and with each new breakthrough, we’re getting closer to the promise of digital biology, and achieving our ambitious mission to one day solve all disease with the help of AI.

As a Research Scientist in Quantum Chemistry and Machine Learning you will play an exciting role in building greenfield machine learning based models and algorithms that will power our platform to transform the drug discovery world. Working in a highly creative, fast‑paced and interdisciplinary environment, you will partner with leading engineers and scientists to simulate biochemistry on a computer, develop cutting‑edge predictive models, and generate data to train algorithms.

• Contribute to our drug development projects by using your extensive knowledge of theoretical chemistry to run accurate and relevant simulations.
• Develop the computational infrastructure to run simulations at scale through our cloud compute platform.
• Generate synthetic datasets that help improve the performance of our ML models.
• Report and present research findings and developments clearly and efficiently, to both ML scientists and scientists of different disciplines.
• Iterate collaboratively with scientists and domain experts, sharing your own domain experience.
• Suggest and engage in team collaborations to meet ambitious research goals.

• Provide technical mentorship and guidance to the ML research community, advising on projects, and shaping our research roadmap based on your deep technical expertise.
• Provide developmental support to other ML research scientists.
• Create, lead, and run ML research projects, fostering collaborative and diverse teams to solve high priority modelling problems. Cultivate a diverse and inclusive research culture.

• PhD or equivalent practical experience in a technical field.
• A proven track record in applying computational chemistry to predict relevant experimental quantities in an applied research field.
• Strong scientific knowledge of biology, chemistry, or physics.
• Exposure to applied ML research.
• Depending on your experience: project supervision, leadership, or management.

• PhD in chemistry or physics.
• Relevant research experience such as post‑doctoral roles, a proven track record of publications, or contributions to machine learning codebases.
• Experience using ML frameworks such as JAX, PyTorch, or Tensor Flow, and scientific software such as Num Py, Sci Py, or Pandas.
• Strong knowledge of linear algebra, calculus and statistics.
• Experience working in a scientific environment across disciplines (particularly biology, chemistry, physics).
• Experience working with biological or chemical data and related software.
• Experience working with real‑world datasets.
• Experience with ML on accelerators.
• Experience in any of: large‑scale deep learning, generative models, graph neural networks, deep learning for drug discovery, deep learning for computer vision, 3D graphics/robotics, real‑world applied RL.

We are guided by our shared values. It’s not about finding people who think and act in the same way. These values help to guide our work and will continue to strengthen it.

Thoughtful at Iso is about curiosity, creativity and care. Brave at Iso is about fearlessness, initiative and integrity. Determined at Iso is about pursuing our goal with confidence, urgency and agility. Together at Iso is…