Senior ML Scientist - Molecular AI

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 Lead level commensurate with experience 

The Sr. ML Scientist – Molecular AI will be a critical team member of MolAI and contribute to the research team's effort towards exploring and creating new technology and continuing to be a world leader in molecular drug design. The Sr. ML Scientist will contribute to the development and deployment of state-of-the-art generative AI methodologies within computational drug design and contribute to the teams visibility in this field both internally and externally, via strong contributions to the research portfolio, cross-organizational engagement, presentations and publications. 

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. 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

• Scientific work 
  • Support and drive integration of state-of-the-art generative AI methodologies within computational drug design 
  • Optimize generative AI methodologies in conjunction with one or more design criteria for novel compound generation. 
  • Develop and implement new deep learning methods 
  • Execute training, fine-tuning and inference of large models on GPUs 
  • Deliver state of art methodologies and capabilities to the design and optimization of therapeutics by applying and developing the latest machine learning and AI algorithms 
  • Work with ML scientists and engineers to guide the development of our ML models 
  • Conceptualize approaches, identify capability gaps, and set goals within molecular AI. 
  • Represent AI and Digital Innovation as a technical/scientific lead on cross-functional research teams that include discovery, development and research IT organizations 
  • Maintain a well-documented, reusable codebase, and traceable model history  
  • Publish research in developing AI methods (example in ICLR, NeurIPS, ICML, Nature, Science, Cell etc.) 

• Collaborative teamwork 
  • Work closely with experimental scientists, Digital Chemistry and Design, Research Engineer and other parts of the organization to driven the development and implementation of modern methods for molecular design 
  • Actively participates in virtual global team meetings regularly 
  • Participate in the evaluation of external and internal capabilities and facilitate collaborations with external partners 
  • Present your results to an interdisciplinary team of experimental, modeling scientist and machine learning colleagues at company meetings and strategic program readouts  

Physical Requirements

Up to 10% overnight travel required.

Qualifications

• Master’s degree, or PhD is highly preferred. Minimum of a Bachelor’s degree required.  Degree within machine learning, computer science, computational chemistry or a related quantitative discipline preferred.
• Master’s Degree with 3+ years’ relevant experience, or PhD with little to no experience, or a Bachelor’s degree with 5+ years’ relevant experience, can be considered
• Relevant experience includes:
  • Experience with modern molecular design AI technology. 
  • Experienced in developing and implementing new deep learning methods 
  • Experienced in PyTorch, training, fine-tuning and inference of large models on GPUs 
  • Strong proficiency in Python and experience with PyTorch deep learning libraries and HPC. 
  • Knowledge of at least 2 of the following: deep learning, diffusion models, reinforcement or active learning, large language models related to the disciplines of molecular design 
  • Excellent problem-solving skills and the ability to work independently as well as in a team environment. 
• Preferred experience includes:
  • Experience in pharmaceutical industry, healthcare industry, regulated medical device development or in another regulated field
  • Ability to execute own data science tasks while mentoring more junior Data Scientists in the development of their skills. 
  • Excellent oral and written communication skills. 
  • Detail oriented with strong documentation skills 
  • Examples of your work, such as GitHub repository or publications that can showcase your skill 

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.