Lead Machine Learning Scientist

Cari; København; Hybrid; DKK 743,000 - 1,092,000; Full time

Job summary

Novo Nordisk in Måløv, Denmark, is seeking a Lead Machine Learning Scientist to advance predictive modelling for molecular design and drug discovery. You will lead projects, shape scientific strategy, and collaborate with teams across Denmark and the US to deliver scalable modelling solutions.

The role requires a PhD and industry experience, deep learning with PyTorch, and strong leadership with excellent communication.

Qualifications

• PhD in Machine Learning, Computer Science, Computational Chemistry, Bioinformatics, Applied Mathematics, or related field with industry experience.
• Experience applying ML to molecular design, predictive modelling, or computational drug discovery in industry.
• Strong expertise in deep learning frameworks such as PyTorch and in developing, training, and deploying ML models.
• Experience leading technical projects across scientific, engineering, and experimental teams.
• Excellent communication and stakeholder management, with ability to mentor colleagues and explain complex concepts.

Responsibilities

• Lead predictive modelling projects from problem definition through development, validation, deployment, and business impact assessment.
• Develop and apply advanced ML approaches for molecular modelling while evaluating new AI methods.
• Partner with experimental scientists, engineers, data scientists, and computational experts to translate questions into scalable modelling solutions.
• Provide technical leadership and mentoring to junior ML scientists to raise team capabilities.
• Communicate insights and recommendations to stakeholders across R&D; contribute to publications and patents.

Skills

PhD in ML related field

Industrial experience

Deep learning (PyTorch)

Technical leadership

Communication & mentoring

Education

PhD in ML / related field

Tools

PyTorch

Job description

Molecular AI

Måløv, Denmark

Are you passionate about applying cutting‑edge machine learning to transform drug discovery? Do you thrive at the intersection of AI, computational science, and molecular design?

Lead Machine Learning Scientist

you will play a leading role in advancing Novo Nordisk’s predictive modelling capabilities within molecular design and drug discovery. Working closely with multidisciplinary teams across Denmark and the US, you will use proprietary datasets and state‑of‑the‑art machine learning approaches to solve complex scientific challenges and create impact across the R&D portfolio.

Your responsibilities will include:

• -Leading predictive modelling projects from scientific problem definition through development, validation, deployment, and business impact assessment.
• -Developing and applying advanced machine learning approaches for molecular and chemical modelling, while evaluating emerging technologies and AI methodologies.
• -Partnering with experimental scientists, engineers, data scientists, and computational experts to translate scientific questions into scalable modelling solutions.
• -Providing technical leadership and mentoring to junior machine learning scientists, helping elevate capabilities across the team.
• -Communicating scientific insights and recommendations to stakeholders across R&D and contributing to publications, patents, and external scientific visibility.

Success in this role will mean becoming a recognised subject matter expert in predictive modelling, owning key scientific initiatives, and establishing yourself as a trusted partner across R&D.

Your new department

You will join the Molecular AI team, which is part of Novo’s AI and Digital Innovation area in Research & Development. The team develops and applies state‑of‑the‑art capabilities in predictive science, machine learning, and computational drug design to accelerate the discovery of novel therapeutics. Scientists collaborate globally across research organisations, combining advanced AI methods with world‑class experimental capabilities to invent better molecules faster. The team works in a highly collaborative, multidisciplinary environment and maintains strong partnerships across computational, engineering, and experimental functions.

The team has a growing presence across Denmark and Boston and brings together talented machine learning scientists, data scientists, engineers, and drug discovery experts who are committed to scientific excellence, innovation, and patient impact.

Your skills and qualifications

To succeed in this role, we expect you to bring a strong combination of scientific depth, machine learning expertise, and collaborative leadership.

We are looking for candidates who have:

• -A PhD in Machine Learning, Computer Science, Computational Chemistry, Bioinformatics, Applied Mathematics, or a related quantitative discipline, combined with industry experience.
• -Proven experience applying machine learning to molecular design, predictive modelling, or computational drug discovery within an industrial environment.
• -Strong expertise in deep learning frameworks such as PyTorch and experience developing, training, and deploying advanced machine learning models.
• -Experience leading technical projects and working effectively across scientific, engineering, and experimental teams.
• -Excellent communication and stakeholder management skills, with the ability to influence, mentor colleagues, and communicate complex scientific concepts to diverse audiences.
• -Experience within biologics, molecular AI, generative AI, large language models, reinforcement learning, Bayesian methods, or advanced computational modelling would be considered a strong advantage.

Working at Novo

Every day we seek the solutions that defeat serious chronic diseases. To do this, we approach our work with determination, constant curiosity and a commitment to finding better ways forward. For over 100 years, this dedication has driven us to build a company focused on lasting change for long‑term health. One where diverse thinking, shared purpose and mutual respect come together to create extraordinary results. When you join us, you’re not just starting a job – you’re becoming part of a story that spans generations.

What we offer

There is, of course, more on offer here than the uniqueness of our culture and the extraordinary results we produce. Being part of a global healthcare company means opportunities to learn and develop are all around us, while our benefits are designed with your career and life stage in mind.

Salary:

For this role, the Annual Base Salary ranges from 742,600 to 1,091,600 DKK, corresponding to the level of the position.

Incentives and Benefits:

The salary package may include short‑term and/or long‑term incentives as well as other employee benefits based on position level, location, functional area and relevant market benchmarks.

Learn more about our Reward Philosophy here

More information

For further information about the position, Kris Deibler, Director Molecular AI at KTDBnovonordisk.

Deadline

25 September 2026.

We commit to an inclusive recruitment process and equality of opportunity for all our job applicants.