Senior Lead Data Scientist - Molecular AI

Senior Lead Data Scientist - Molecular AI

Facility:
Data & AI

Location:

Lexington, MA, US

Our Research & Development organization brings together the best minds in life science innovation. The teams located in facilities in Lexington, Watertown, and Cambridge reflect R&D continuum, from early research through late-stage clinical development. Here, we are building for the future, creating a distinct R&D community based on collaboration, partnerships, and cutting‑edge research across multiple modalities and therapeutic areas. We recognize that improving human health starts here and that patients rely on us.

Our R&D hub merges biotech speed and agility with large pharmaceutical company quality, resources, and stability, uniting the best of both worlds to develop new medicines for patients.

The Molecular AI (MolAI) team is part of Novo Nordisk’s AI and Digital Innovation (ADI) area where we apply and develop state of the art capabilities in predictive science, AI/ML and structure‑based drug design. Scientists within MolAI collaborate seamlessly with teams across the globe to invent better molecules faster. With an unbiased approach to drug modalities, in‑house access to the newest screening techniques, and world‑class experimentation, we have a wealth of opportunities to impact our pipeline and ultimately save and improve patient lives.

We work in multidisciplinary, highly collaborative discovery teams both locally and across Novo Nordisk’s global network to invent novel medicines by applying advanced computational techniques and developing innovative computational methods. We engage in external collaborations to ensure access to cutting edge research and technology.

The Sr. Lead/Principal ML Scientist – Molecular AI will be a critical senior member of MolAI team. This is a senior, high‑impact role within MolAI. You will work closely with the team to set scientific and technical direction for the team and to develop new AI‑driven projects that influence R&D priorities across Novo Nordisk. You will be a visible technical champion for generative AI in molecular design, shaping strategy, mentoring colleagues, and driving cross‑functional initiatives.

You will join a team and organization that is investing heavily in AI‑enabled discovery: significant experimental and data‑generation resources are being directed toward producing the high‑quality datasets that make advanced generative models and other AI methods most effective. In this environment you will have the opportunity to develop and deploy state‑of‑the‑art models that directly inform experimental design and accelerate therapeutic discovery.

The Sr. Lead/Principal ML Scientist – Molecular AI reports to the Head of Molecular AI and interacts closely with colleagues in the department and in the other departments within AI and Digital Innovation (ADI), in particular the area of Digital Chemistry and Design, to drive the applications of generative AI within R&D’s computational drug discovery portfolio. Additional internal partners include experimental and data scientists, specialists, engineers, software developers, technology scouts & partnership developers and others across US and Denmark.

External relationships include commercial and academic collaboration partners.

• Provide senior scientific leadership: identify capability gaps, set goals, and lead initiatives that deliver business impact.
• Lead research and development of generative AI methodologies for computational drug design; advance, optimize, and deploy models that balance multiple design criteria.
• Translate computational insights into experimental strategies and leverage the organization’s substantial data‑generation capabilities to train and validate models.
• Develop and implement new deep learning approaches (e.g., diffusion models, reinforcement/active learning, LLMs for molecular design) and maintain a well‑documented, reusable codebase with traceable model history.
• Represent MolAI externally and internally: publish in top venues, present at conferences, and build collaborations with academic and commercial…