Senior Lead Data Scientist - Molecular AI

Company: Novo Nordisk
Location: Lexington
Posted on: January 12, 2026

Job Description:

About the Site Our Research & Development organization brings together the best minds in life science innovation. The teams located in facilities in Lexington, Watertown, and Cambridge 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. About the Department 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. We believe in the value of a diverse and inclusive culture. Together, we build and grow talent to ensure the development of new solutions. The team is comprised of collaborative, diverse and passionate people who have a true sense of pride in their work. We are committed to helping each other grow, and we are driven by the opportunity to make a difference in the lives of people living with chronic disease. Everything we do starts and ends with the patient. And, while changing the future of chronic disease treatment, such as diabetes and obesity, is no easy task, we also recognize the importance of an enjoyable workplace, which is why we’ve cultivated a culture of fun, ingenuity, and innovation. Our competitive compensation package and support of a healthy work-life balance all add to a best-in-class employee experience. The Position - open to hiring at the Principal level commensurate with experience 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. Relationships 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. 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.) Advise leadership in the formation of global teams of experts to address specialized tasks Drive the implementation of data science best practices across Novo Nordisk Demonstrates ability to drive frequent collaborations with external commercial and academic partners. Physical Requirements Up to 10% overnight travel required, including internationally Qualifications Master’s degree or PhD highly preferred. Minimum of Bachelor’s degree required. Degree within within machine learning, computer science, computational chemistry or a related quantitative discipline preferred. Master’s Degree with 8 years’ relevant experience, or PhD with 6 years’ relevant experience or a Bachelor’s degree with 10 years’ relevant experience, can be considered Relevant experience includes: Strong track record with modern molecular design AI technologies and a demonstrated history of leadership and cross-disciplinary impact. Deep proficiency in Python and PyTorch; experience training, fine-tuning and deploying large models on GPUs and HPC environments. Experience with modern version control, CI/testing systems, and well-documented code practices. Knowledge in at least two of: deep learning, diffusion models, reinforcement/active learning, LLMs in molecular design. Demonstrated ability to translate computational work into experimental strategies and influence program decision-making. Strong publication record or clear thought leadership in AI for biology/molecular design Excellent communication, collaboration, and mentorship skills. Detail oriented with strong documentation skills as demonstrated through examples from your GitHub repository or publications Excellent written and oral communication skills; experience presenting technical results to diverse scientific audiences. Demonstrated ability to generate valuable and relevant ideas, create concepts based on ideas, and develop new products based on concepts Ability to set AI project metrics and drive activities to meet those metrics We commit to an inclusive recruitment process and equality of opportunity for all our job applicants. We’re not your typical healthcare company. In a modern world of quick fixes, we focus on solutions to defeat serious chronic diseases and promote long-term health. Our unordinary mindset is at the heart of everything we do. We seek out new ideas and put people first as we push the boundaries of science, make healthcare more accessible, and treat, prevent, and even cure diseases that affect millions of lives. Because it takes an unordinary approach to drive real, lasting change in health. 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.

Keywords: Novo Nordisk, Fall River , Senior Lead Data Scientist - Molecular AI, Science, Research & Development , Lexington, Massachusetts