Senior ML Scientist - Molecular AI

Novo Nordisk•Lexington, MA

21h

About 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. 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 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.

Requirements

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
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.
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

Nice To Haves

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.

Responsibilities

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.)
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