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

JR United Kingdom; London; On-site; GBP 60,000 - 100,000; Full time

Job summary

An innovative techbio start-up in London seeks a Machine Learning Researcher to lead projects in AI-driven drug discovery. This role offers the opportunity to develop cutting-edge ML architectures and collaborate with a talented interdisciplinary team. You will influence the direction of computational research and contribute to groundbreaking scientific advancements. With a competitive salary and equity package, this position is perfect for those eager to make a significant impact in the field of AI and drug discovery. Join us and be part of a transformative journey in healthcare technology!

Benefits

Competitive salary

Equity package

Flexible start date

Influence research direction

Opportunity for scientific innovation

Evolving benefits

Qualifications

• PhD or postdoctoral experience in computational chemistry or related fields.
• Experience in developing ML models for 3D atomic systems.

Responsibilities

• Lead and manage scientific projects for drug discovery.
• Plan and evaluate ML pipelines for small molecule drug discovery.

Skills

Machine Learning

Graph Neural Networks

Python

PyTorch

Scientific Programming

Communication Skills

Interdisciplinary Collaboration

Quantum Mechanics Datasets

Distributed Computing

Clean Code Practices

Education

PhD in Computational Chemistry

Master's Degree in Related Discipline

Tools

PyTorch

JAX

CI/CD

Job description

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

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Client:

Enigma

Location:

london, United Kingdom

Job Category:

Other

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EU work permit required:

Yes

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Job Views:

4

Posted:

05.05.2025

Expiry Date:

19.06.2025

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Job Description:

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.
• 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.
• 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.