Frontier ML Research Engineer — Drug Discovery

Isomorphic Labs; City Of London; On-site; GBP 90,000 - 150,000; Full time

Job summary

Isomorphic Labs in London is seeking a Research Engineer (Machine Learning) at Senior/Staff/Principal level to advance foundational models for drug discovery. You will work with scientists and engineers to translate research into production-ready AI systems.

You bring 4+ years of ML experience, a Master’s or PhD, and hands-on expertise with JAX or PyTorch, Transformers, GNNs, and Diffusion Models, plus experience deploying models at scale.

Qualifications

• 4+ years of experience in reputable tech companies or research labs.
• Advanced degree (Master’s or PhD) in a highly quantitative field or equivalent practical experience.
• Deep understanding of machine learning principles and techniques.
• Proficiency in deep learning frameworks such as JAX or PyTorch.
• Hands-on experience with modern model architectures (Transformers, GNNs, Diffusion Models).
• Experience taking models from conception to production (scoping, data analysis, training, debugging, evaluation, deployment).
• Excellent software development skills with strong algorithms and data structures.
• Strong collaboration and communication skills in cross-disciplinary environments.
• Self-directed with the ability to navigate ambiguity and own complex projects.

Responsibilities

• 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.
• 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).
• 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.

Skills

4+ years experience

Advanced degree (Master’s or PhD)

ML fundamentals

JAX

PyTorch

Transformers

GNNs

Diffusion Models

Production deployment

Software development

Collaboration

Education

Master’s or PhD in CS/AI/Physics/Math

Tools

JAX

PyTorch

GCP

Kubernetes

Docker

Job description

Isomorphic Labs in London is seeking a Research Engineer (Machine Learning) at Senior/Staff/Principal level to advance foundational models for drug discovery. You will work with scientists and engineers to translate research into production-ready AI systems.

You bring 4+ years of ML experience, a Master’s or PhD, and hands-on expertise with JAX or PyTorch, Transformers, GNNs, and Diffusion Models, plus experience deploying models at scale.