Machine Learning Scientist - Quantum Chemistry

The Position

Join the small-molecule team within AI for Drug Discovery (AI4DD), formerly Prescient Design, at Roche and Genentech’s Computational Sciences Center of Excellence as a Machine Learning Scientist / Senior Machine Learning Scientist in Quantum Chemistry. You will combine machine learning methods and quantum chemistry to build fast, accurate models that power small-molecule drug discovery. You will work with world-class computational and experimental scientists and leverage proprietary datasets and state-of-the-art compute.

The Opportunity

• Create cutting-edge solutions that combine quantum chemistry and machine learning algorithm development to model small-molecule energetics and protein–ligand interactions, from conformation and reactivity to binding affinity and free energy.
• Build synthetic datasets using quantum mechanics and related methods to shape novel research directions in ML.
• Develop deployable pipelines that are robust, scalable and reproducible, and feed directly into molecular-design tools used across Roche.
• Drive scientific impact through publications, open-source releases, and talks at internal and external conferences.
• Collaborate widely with world-class computational and experimental researchers at Roche and with academic partners.

Who you are

• You bring deep machine-learning expertise with a strong theoretical foundation in linear algebra, probability and optimization, and you build models from first principles.
• You have hands-on quantum chemistry experience and fluency in toolkits such as Psi4, PySCF and ORCA, as well as semi-empirical methods like xTB.
• You are fluent in Python and modern ML frameworks such as PyTorch or JAX.
• You hold a PhD or equivalent research depth in machine learning, computational chemistry, chemical engineering or a related quantitative field such as physics or statistics.
• You have a record of scientific excellence evidenced by journal and conference publications or a public portfolio of relevant projects (e.g. hosted on GitHub/GitLab).

Preferred

• Experience in scientific software development, scaling ML training, and applying models to drug discovery.
• Experience generating large-scale synthetic datasets.

If building physics-grounded machine learning models that bring better medicines to patients faster is your calling, apply now and help shape the future of small-molecule drug discovery. #ComputationCoE #tech4lifeComputationalScience #tech4lifeAI