Lead ML Scientist - Molecular AI

Novo Nordisk A/S; Waltham (MA); Hybrid; USD 122,000 - 223,000; Full time

Benefits offered by this job

Medical, dental and vision coverage

401(k) savings plan

Job summary

Novo Nordisk A/S seeks a Lead ML Scientist - Molecular AI to drive scientific and technical leadership within MolAI, shaping AI-driven projects that impact R&D decisions. You will mentor colleagues and guide cross-functional collaboration across global teams.

The role focuses on advancing computational drug design with state-of-the-art models, while ensuring robust documentation and responsible AI practices to accelerate therapeutic discovery.

Qualifications

• Bachelor’s degree required; advanced degrees preferred (Master/PhD).
• 8+ years relevant experience with Bachelor, 5+ years with Master, or 4+ years with PhD.
• Experience in AI/ML methods in healthcare/pharma environments.
• Knowledge of multiple DL/ML techniques and data management tools.

Responsibilities

• Provide senior scientific leadership: identify gaps, set goals, and lead initiatives with business impact.
• Lead R&D of generative AI methodologies for computational drug design; deploy models balancing design criteria.
• Translate computational insights into experimental strategies and leverage data-generation capabilities.
• Develop and implement new deep learning approaches (diffusion models, RL, LLMs) with reusable code.
• Represent MolAI externally and internally: publish, present, build collaborations.
• Mentor and grow talent; promote best practices in version control, CI/testing, and model reproducibility.
• Participate in cross-functional teams and program readouts with Digital Chemistry & Design teams.

Skills

AI/ML development

Deep learning

Reinforcement learning

Active learning

Bayesian reasoning

Molecular design

Computational drug design

Data analytics

Model validation

Education

Bachelor's degree

Master's degree

PhD

Tools

Jupyter Notebook

Matlab

R Studio

Job description

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Our Research & Development organization brings together the best minds in life science innovation. The teams located in facilities in Lexington, Watertown, Cambridge and Plainsboro reflect the full 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 Position

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 Lead 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.

Relationships

The Lead ML Scientist - Molecular AI reports to the Director 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.

Essential Functions

• 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 partners.
• Mentor and grow talent: lead, guide, and develop junior ML scientists and engineers; promote best practices in version control, CI/testing, and model reproducibility.
• Participate in cross-functional teams and program readouts, partnering closely with Digital Chemistry and Design, experimental scientists, research engineers, and IT.

Physical Requirements

0-10% overnight travel required. This position (hybrid) is in Waltham, MA.

Qualifications

• Bachelor’s degree required. Master’s degree or PhD preferred. Degree within subject matter expertise preferred
• A Bachelor’s degree with 8+ years’ relevant experience, or Master’s Degree with 5+ years’ relevant experience, or PhD with 4+ years’ relevant experience can be considered
• Experience in modeling, diseases modeling, physiological modeling, big data analytics and AI/ML algorithm development and validation
• Knowledge of at least 4 of the following is required: deep learning, Bayesian reasoning, recommendation systems, learning from semi-structured data, reinforcement or active learning, machine learning (ML) software systems, machine learning on mobile devices
• Knowledge and/or professional experience in healthcare industry, especially disease management
• Experience in pharmaceutical industry, healthcare industry, regulated medical device development or in another regulated field
• Experience in leading technology, software, or hardware development
• Experience with data management and science tools such as Jupyter Notebook, Matlab, R Studio, etc
• Preferred experience includes:
• Solid understanding of metabolic disease states is required. Deep knowledge of Diabetes and/or Obesity along with the molecular and physiological role of drug, food and other factors relating to the diseases, is preferred
• Additional preferred experience includes insert subject matter preferred experience
• 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

The base compensation range for this position is $122,300K to $222,600K. Base compensation is determined based on a number of factors. This position is also eligible for a company bonus based on individual and company performance. Novo Nordisk offers long-term incentive compensation and or company vehicles depending on the position’s level or other company factors.

Employees are also eligible to participate in Company employee benefit programs including medical, dental and vision coverage; life insurance; disability insurance; 401(k) savings plan; flexible spending accounts; employee assistance program; tuition reimbursement program; and voluntary benefits such as group legal, critical illness, identity theft protection, pet insurance and auto/home insurance.

• medical, dental and vision coverage
• life insurance
• disability insurance
• 401(k) savings plan
• flexible spending accounts
• employee assistance program
• tuition reimbursement program
• group legal, critical illness, identity theft protection, pet insurance and auto/home insurance

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

At Novo Nordisk, we're not chasing quick fixes - we're creating lasting change for long-term health. For over 100 years, we've been driven by a single purpose: to defeat serious chronic diseases and help millions of people live healthier lives. This dedication fuels our constant curiosity and inspires us to push the boundaries of what's possible in healthcare. We embrace diverse perspectives, seek out bold ideas, and build partnerships rooted in shared purpose. Together, we're making healthcare more accessible, treating and defeating diseases, and pioneering solutions that create change spanning generations. When you join us, you become part of something bigger - a legacy of impact that reaches far beyond today.

Novo Nordisk is an equal opportunity employer. Qualified applicants will receive consideration for employment without regard to race, ethnicity, color, religion, sex, gender identity, sexual orientation, national origin, disability, protected veteran status or any other characteristic protected by local, state or federal laws, rules or regulations.

If you are interested in applying to Novo Nordisk and need special assistance or an accommodation to apply, please call us at 1-855-411-5290. This contact is for accommodation requests only and cannot be used to inquire about the status of applications.