Research Scientist in Quantum Chemistry and Machine Learning

Isomorphic Labs; City of Westminster; On-site; GBP 40,000 - 70,000; Full time

Job summary

A leading research organization in the UK is seeking a Research Scientist specializing in Quantum Chemistry and Machine Learning. The role involves building machine learning models to revolutionize drug discovery. Candidates should have a PhD or equivalent experience in chemistry, with proven skills in computational chemistry and machine learning frameworks. This position offers a dynamic environment where collaboration is essential to advance scientific research and transform healthcare solutions.

Benefits

Collaborative work environment

Innovative research projects

Opportunity for mentorship

Qualifications

• PhD or equivalent practical experience in a technical field.
• Track record in computational chemistry to predict experimental outcomes.
• Strong knowledge of biology and chemistry.

Responsibilities

• Run simulations using theoretical chemistry knowledge.
• Develop computational infrastructure for simulation at scale.
• Generate synthetic datasets for ML model improvement.
• Report and present research findings effectively.

Skills

Theoretical chemistry

Computational chemistry

Machine learning frameworks

Biological data analysis

Statistical analysis

Education

PhD in chemistry or physics

Tools

JAX

PyTorch

TensorFlow

NumPy

SciPy

Pandas

Job description

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.

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.

About Iso Isomorphic Labs

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.

We are guided by our shared values. It is 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. It is about good people doing good, rigorous and future‑making science every single day. Brave at Iso is about fearlessness, but it's also about initiative and integrity. The scale of the challenge demands nothing less. Determined at Iso is the way we pursue our goal. It's a confidence in our hypothesis, as well as the urgency and agility needed to deliver on it. Because disease won't wait, so neither should we. Together at Iso is about connection, collaboration across fields and catalytic relationships. It's knowing that transformation is a group project, and remembering that what we're doing will have a real impact on real people everywhere. We believe that to be successful we need a team with a range of skills and talents. We're 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.