Senior Lead ML Scientist – Molecular AI
Novo Nordisk
full-time
Posted on:
Location Type: Office
Location: Lexington • Massachusetts • United States
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Job Level
About the role
- 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
Requirements
- Master’s degree or PhD highly preferred
- Minimum of Bachelor’s degree required
- Degree 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
- 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
Benefits
- Competitive compensation package
- Support of a healthy work-life balance
Applicant Tracking System Keywords
Tip: use these terms in your resume and cover letter to boost ATS matches.
Hard skills
PythonPyTorchdeep learningdiffusion modelsreinforcement learningactive learninglarge modelsHPC environmentsversion controlCI/testing
Soft skills
leadershipcollaborationmentorshipcommunicationdetail orienteddocumentationinfluenceidea generationconcept developmentpresentation skills
Certifications
Master’s degreePhDBachelor’s degree