ML Research Engineer

Isomorphic Labs; City of Westminster; On-site; GBP 120,000 - 180,000; Full time

Job summary

Isomorphic Labs is seeking a highly skilled ML engineer to contribute to frontier research at the intersection of AI and drug design. You will work with scientists and engineers to translate research ideas into scalable AI models, and build robust codebases, data pipelines, and infrastructure for training and evaluation.

You will design experiments, evaluate models, optimize Transformers, GNNs, and Diffusion models, and advise on production deployment.

Qualifications

• Advanced degree in CS/AI/Physics/Math or equivalent practical experience.
• Deep understanding of machine learning principles and techniques.
• Proficiency in PyTorch or JAX.
• Hands-on experience with Transformer, GNN, and Diffusion architectures.
• Experience from conception to production (scoping, training, debugging, deployment).
• Strong software development skills and data structures fundamentals.
• Excellent team player with strong written and verbal skills.
• Self-directed and able to navigate ambiguity and new domains.

Responsibilities

• Translate research concepts into production-grade AI models.
• Design, implement, and run experiments to evaluate ML models.
• Develop tools, pipelines, and infrastructure for training and evaluation.
• Collaborate with research scientists and engineers; participate in code reviews.
• Stay updated on AI advancements and scale foundation/model platforms.

Skills

ML fundamentals

PyTorch/JAX

Transformers

GNNs

Diffusion models

End-to-end ML lifecycle

Software engineering

Collaboration & communication

Autonomy

Education

Master's or PhD in Computer Science/AI/Physics/Math

Tools

PyTorch

JAX

Job description

This is an exciting opportunity for you to contribute to frontier research at the intersection of AI and drug design. Working in a highly creative, iterative environment, you will be partnering with scientists and engineers to advance foundational models that will transform the biopharmaceutical world as we know it. You will draw upon your existing engineering and Machine Learning experience whilst learning from those around you, to apply novel techniques and ideas to newly encountered computational biology and chemistry problems.

What you will do

• Implementation & Optimisation – Translate research concepts into practical implementations by developing and optimising state-of-the-art AI models, and building and maintaining robust codebases, data pipelines, and infrastructure for training and evaluation.
• Experimentation & Evaluation – Design, implement, and run experiments to evaluate the performance and robustness of ML models, using a full spectrum of state-of-the-art machine learning methods. Evaluating, tuning, and maintaining AI/ML models (which includes collecting and preparing data as needed)
• Evaluation & Inference – Implement algorithms and software to analyse and evaluate the performance of AI models.
• Optimising performance of AI/ML models such as Diffusion models, Transformers, GNNs, leveraging a deep understanding of the AI/ML hardware+software stack
• Advise on how to bring AI/ML models to production and/or integrating them into product offerings, and monitoring and refining their behavior.
• Developing specialised tools/frameworks/infrastructure to aid in the work above
• Work closely with research scientists and engineers, contributing to team discussions, sharing knowledge, and actively participating in code reviews to foster a collaborative environment.
• Proactively identify and address technical challenges, stay updated on the latest AI advancements, and focus on developing solutions that enable scaling our wider foundation and applied model platforms.
• Ability to execute on independent engineering projects and software development towards research goals.

Qualifications

• Academic Background: Advanced degree (Master's or PhD) in a highly quantitative field (Computer Science, AI, Physics, Mathematics, etc.) or equivalent practical experience.
• ML Fundamentals: Deep understanding of machine learning principles and techniques.
• Framework Expertise: Strong proficiency in deep learning frameworks such as JAX or PyTorch.
• Modern Architectures: Hands-on experience building and working with modern model architectures (e.g., Transformers, GNNs, Diffusion Models).
• Full ML Lifecycle: Experience taking models from conception to production (scoping, data analysis, training, debugging, evaluation, benchmarking, and deployment).
• Engineering Excellence: Excellent software development skills with strong algorithms and data structures fundamentals.
• Collaboration & Communication: An excellent team player with strong written and verbal communication skills, able to collaborate seamlessly in a cross-disciplinary environment.
• Agency: Self-directed with an ability to navigate ambiguity, propose and own complex projects, learn the necessary context, and readily adapt to new domains and developments.

Nice to have

• Proven Research Record: A history of scientific contributions (e.g., publications at NeurIPS, ICML, ICLR, CVPR) or significant contributions to state-of-the-art AI models.
• Scale & Performance: Experience training models across distributed systems (multi-GPU/multi-node) and optimising training and inference performance (e.g., XLA, Triton, CUDA, Pallas).
• Domain Knowledge: A strong interest in, or knowledge of, biochemistry, computational biology, or drug discovery fundamentals.
• Industry Experience: Proven track record working in reputable tech companies or research labs.
• Applied ML: Experience developing models developed for real-world applications.
• Infrastructure: Solid technical infrastructure knowledge and experience with low-level engineering (e.g., GCP, Kubernetes, Docker)

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'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 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 Brave at Iso is about fearlessness, but it's also about initiative and integrity. The scale of the challenge demands nothing less. Determined 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 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.