Lead ML Scientist - Molecular AI

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

Benefits offered by this job

Medical coverage

Dental and vision

Life insurance

401(k) savings plan

Tuition reimbursement

Flexible spending accounts

Parental leave

Job summary

Novo Nordisk’s Molecular AI (MolAI) team in the ADI area applies state-of-the-art AI/ML and design methods to predictive science and structure-based drug design. The role collaborates with global teams to advance computational drug discovery, develop new techniques, and translate insights into experiments.

The position emphasizes leadership, mentoring, and publishing in top venues, with a hybrid work model in Waltham, MA. Requires 8+ years in relevant AI/ML fields and strong communication.

Qualifications

• Bachelor’s degree with 8+ years’ relevant experience or Master’s with 5+ years’ or PhD with 4+ years’ relevant experience.
• 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: deep learning, Bayesian reasoning, recommendation systems, learning from semi-structured data, reinforcement or active learning, ML software systems, ML on mobile devices.
• Knowledge in healthcare or pharmaceutical industries and regulated environments.
• Excellent written and oral communication skills.
• Detail oriented with strong documentation skills.

Responsibilities

• Provide senior scientific leadership: identify capability gaps, set goals, and lead initiatives with business impact.
• Lead research and development of generative AI methodologies for computational drug design; balance multiple design criteria.
• Translate computational insights into experimental strategies and train/validate models with data-generation capabilities.
• Develop and implement new deep learning approaches (diffusion models, active/reinforcement learning, LLMs for molecular design) with a reusable codebase.
• Represent MolAI externally and internally: publish in top venues and build collaborations with partners.
• Mentor and grow talent: lead and develop junior ML scientists and engineers; promote best practices in version control, CI/testing, and reproducibility.
• Participate in cross-functional teams and program readouts with Digital Chemistry and Design, experimental scientists, and IT.
• Publish research in AI methods (ICLR, NeurIPS, ICML, Nature, Science, Cell).

Skills

Deep learning

Bayesian reasoning

Reinforcement learning

Active learning

AI/ML algorithm development

Healthcare industry experience

Communication skills

Education

Bachelor’s degree with 8+ years’ relevant experience

Master’s Degree with 5+ years’ relevant experience

PhD with 4+ years’ relevant experience

Tools

Jupyter Notebook

Matlab

R Studio

Job description

About the Department

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.

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.

• Publish research in developing AI methods (example in ICLR, NeurIPS, ICML, Nature, Science, Cell etc.)

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

• Relevant experience includes:

• 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. The Company also offers time off pursuant to its sick time policy, flex-able vacation policy and parental leave policy.

• 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.