Machine Learning Researcher | Deep Learning | Graph Neural Networks | Python | PyTorch

Machine Learning Researcher | Deep Learning | Graph Neural Networks | Python | PyTorch

About Us

We are a growing techbio start-up based in London, UK, developing advanced AI technologies for drug discovery, and backed by leading European and US DeepTech venture capital firms. Our mission is to design small molecule therapeutics targeting some of the most challenging human diseases.

Responsibilities

• Lead and manage multiple complex scientific projects to advance the organization’s goals.
• Plan, build, and evaluate machine learning pipelines for small molecule drug discovery, including the development of novel ML architectures.
• Train and assess ML-based interatomic potentials and integrate them with biomolecular simulation tools.
• Collaborate closely with team members in biomolecular simulation and computational science to design a cutting-edge computational drug discovery platform.
• Help build robust training and testing datasets with the scientific team.
• Join an interdisciplinary team focused on advancing AI and physics-based approaches in drug discovery.

Requirements

• PhD or postdoctoral experience in computational chemistry, molecular physics/engineering, computer science, or a related discipline with a strong ML for science focus; OR a Master’s degree plus 3+ years of relevant industry experience.
• Demonstrated track record in developing machine learning models and graph neural networks for 3D atomic systems.
• Experience working with machine-learned potential energy surfaces.
• Proficiency with ML frameworks such as PyTorch or JAX.
• Strong background in scientific programming using Python.
• Excellent communication skills in English.
• Experience working in interdisciplinary scientific environments.

Desirable Skills

• Experience curating quantum mechanics (e.g., DFT) datasets for ML training.
• Knowledge of generative models for 3D atomic structures.
• Familiarity with distributed computing (CPU/GPU) on clusters or cloud platforms.
• Competency in modern scientific software development practices (e.g., version control, containerization, CI/CD) and an interest in writing clean, efficient code.
• Prior experience in computational drug discovery within industry.

Additional Info

If your profile doesn’t match every requirement, or you’re unsure which role fits best, we still encourage you to apply.

Position Type

• Full-time role based in London (Marylebone area)
• Start date: As soon as possible.

Benefits

• Competitive salary and equity package.
• Influence the direction of computational research from day one.
• Opportunity to contribute to frontier scientific and computational innovation.
• Additional benefits evolving with team input as the company grows.

Interested?

Applications are reviewed on a rolling basis — apply now to be part of the future of AI-driven drug discovery.

Machine Learning Researcher | Deep Learning | Graph Neural Networks | Python | PyTorc h