Senior Molecular AI ML Scientist – Generative Design Leader

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

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.