Lead ML Scientist - Molecular AI

Novo Nordisk • Waltham, MA

4d • Hybrid

About The Position

The Lead ML Scientist – Molecular AI is a senior member of Novo Nordisk’s Molecular AI (MolAI) team within AI and Digital Innovation. The role helps set the team’s scientific and technical direction and develops AI-driven projects that influence R&D priorities. The position champions generative AI for molecular design, shapes strategy, mentors colleagues, and leads cross-functional initiatives. The scientist will develop and deploy advanced models using high-quality datasets and experimental resources to inform experimental design and accelerate therapeutic discovery.

The MolAI team applies predictive science, AI/ML, and structure-based drug design to invent medicines. It works in multidisciplinary discovery teams across Novo Nordisk’s global network, collaborates with experimental and data scientists and technical teams, and engages with academic and commercial partners. The role reports to the Director of Molecular AI and is based in Waltham, Massachusetts, in a hybrid work arrangement.

Requirements

• Bachelor’s degree required; a degree within the subject matter expertise is preferred.
• Relevant experience may be met with a bachelor’s degree and 8+ years, a master’s degree and 5+ years, or a PhD and 4+ years.
• Experience in modeling, disease modeling, physiological modeling, big data analytics, and AI/ML algorithm development and validation.
• Knowledge of at least four of the following: deep learning, Bayesian reasoning, recommendation systems, learning from semi-structured data, reinforcement or active learning, ML software systems, and machine learning on mobile devices.
• Knowledge and/or professional experience in the healthcare industry, especially disease management.
• Experience in the pharmaceutical or healthcare industry, regulated medical device development, or another regulated field.
• Experience leading technology, software, or hardware development.
• Experience with data management and science tools such as Jupyter Notebook, Matlab, or R Studio.
• Excellent written and oral communication skills.
• Detail-oriented, with strong documentation skills.
• Demonstrated ability to generate valuable and relevant ideas, create concepts based on ideas, and develop new products based on concepts.

Nice To Haves

• Master’s degree or PhD.
• Degree within the subject matter expertise.
• Solid understanding of metabolic disease states (listed as required in the posting).
• Deep knowledge of diabetes and/or obesity, including the molecular and physiological roles of drugs, food, and other factors relating to these diseases.

Responsibilities

• Provide senior scientific leadership by identifying capability gaps, setting goals, and leading 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 use data-generation capabilities to train and validate models.
• Develop and implement deep learning approaches, including diffusion models, reinforcement or active learning, and LLMs for molecular design.
• Maintain a well-documented, reusable codebase with traceable model history.
• Represent MolAI internally and externally by publishing in top venues, presenting at conferences, and building academic and commercial collaborations.
• Mentor and develop junior ML scientists and engineers, promoting version control, CI/testing, and model reproducibility best practices.
• Participate in cross-functional teams and program readouts, partnering with Digital Chemistry and Design, experimental scientists, research engineers, and IT.
• Publish research on AI methods in venues such as ICLR, NeurIPS, ICML, Nature, Science, and Cell.

Benefits

• Company bonus based on individual and company performance.
• Long-term incentive compensation and/or company vehicles depending on position level or other company factors.
• Medical, dental, and vision coverage.
• Life insurance.
• Disability insurance.
• 401(k) savings plan.
• Flexible spending accounts.
• Employee assistance program.
• Tuition reimbursement program.
• Voluntary group legal, critical illness, identity theft protection, pet insurance, and auto/home insurance.
• Sick time policy, flexible vacation policy, and parental leave policy.

What This Job Offers

• Job Type: Full-time
• Career Level: Senior