Research Scientist (Quantum Chemistry and Machine Learning), London

Isomorphic Labs; Camden Town; On-site; GBP 40,000 - 70,000; Full time

Job summary

A pioneering AI-driven drug discovery firm in Camden Town is looking for a candidate with a PhD in a technical field. The role involves using computational chemistry for drug development and collaborating with ML scientists to create innovative solutions. The ideal candidate should have a proven track record and strong knowledge in chemistry or physics. A supportive and collaborative work environment is emphasized for team success.

Qualifications

• PhD or equivalent practical experience in a technical field.
• Proven track record in applying computational chemistry.
• Strong scientific knowledge of biology, chemistry, or physics.

Responsibilities

• Contribute to drug development projects using theoretical chemistry.
• Develop computational infrastructure to run simulations.
• Report and present findings clearly to various scientists.
• Lead ML research projects fostering collaborative teams.

Skills

Computational chemistry application

Theoretical chemistry knowledge

Machine learning frameworks

Collaboration skills

Education

PhD or equivalent practical experience

Tools

NumPy

SciPy

Pandas

JAX

PyTorch

TensorFlow

Job description

About the Company

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 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 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 are getting closer to the promise of digital biology, and achieving our ambitious mission to one day solve all disease with the help of AI.

We are guided by our shared values. It is not about finding people who think and act 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. It is about good people doing good, rigorous and future‑making science every single day. Brave at Iso is about fearlessness, but it is also about initiative and integrity. The scale of the challenge demands nothing less. Determined at Iso is the way we pursue our goal. It is a confidence in our hypothesis, as well as the urgency and agility needed to deliver on it. Together at Iso is about connection, collaboration across fields and catalytic relationships. It is knowing that transformation is a group project, and remembering that what we are doing will have a real impact on real people everywhere. Creating an extraordinary company – we believe that to be successful we need a team with a range of skills and talents. We are building an environment where collaboration is fundamental, learning is shared and every employee feels supported and able to thrive. We value unique experiences, knowledge, backgrounds, and perspectives, and harness these qualities to create extraordinary impact.

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.
• 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.

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, physics).
• Experience working with biological or chemical data and biological or chemistry 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.