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Isomorphic Labs

Research Scientist (Quantum Chemistry and Machine Learning), London

On site

London, United kingdom

Full Time

22-11-2025

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Skills

Leadership Research Architecture Machine Learning PyTorch TensorFlow Numpy Pandas

Job Specifications

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.

The future is coming. A future enabled and enriched by the incredible power of machine learning. A future in which diseases are curtailed or cured starting with better and faster drug discovery.

Come and be part of an interdisciplinary team driving groundbreaking innovation and play a meaningful role in contributing towards us achieving our ambitious goals, while being a part of an inspiring and collaborative culture.

The world we want tomorrow is the one we’re building today. It starts with the culture at this company. It starts with you.

About Iso

Isomorphic Labs (IsoLabs) was launched in 2021 to advance human health by building on and beyond the Nobel-winning AlphaFold system. Since then, 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.

Our name comes from the belief that there is an underlying symmetry between biology and information science. By harnessing AI’s powerful capabilities, we can use it to model complex biological phenomena to help design novel molecules, anticipate how drugs will perform and develop innovative medicines to treat and cure some of the world’s most devastating diseases.

We have built a world-leading drug design engine comprising AI models that are capable of working across multiple therapeutic areas and drug modalities. 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.

Research Scientist, Quantum Chemistry and Machine Learning, London

Your impact

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 as we know it.

Working in a highly creative, fast-paced and interdisciplinary environment, you will be partnering with leading engineers and scientists to simulate biochemistry on a computer thus helping us develop cutting edge predictive models which will be critical to the organisation’s success. You will draw upon your existing deep research experience whilst learning from those around you, to apply novel techniques and ideas to newly encountered computational biology and chemistry problems.

You will be instrumental in leading computational chemistry based research projects, predicting relevant experimental quantities and helping to generate data to train algorithms that will power our platform to transform the drug discovery world as we know it.

What You Will Do

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 other 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.

Depending on your experience:

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.

Essential

Skills and qualifications

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.

Nice to have

PhD in chemistry or physics.
Relevant research experience to the position 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 TensorFlow, and scientific software such as NumPy, SciPy, or Pandas
Strong knowledge of linear algebra, calculus and statistics
Experience working in a scientific environment across disciplines (particularly biology, chemistry, physic

About the Company

Isomorphic Labs is a new Alphabet company and commercial venture which aims to reimagine the entire drug discovery process from first principles with an AI-first approach, and, ultimately, to model and understand some of the fundamental mechanisms of life. Using computational advances, we're working at the cutting edge in the new era of 'digital biology'. By significantly increasing the pace of scientific research and efficacy of new medicines, we will be at the forefront of breakthroughs that will benefit millions of peop... Know more