Machine Learning Scientist - Quantum Chemistry

At Roche you can show up as yourself, embraced for the unique qualities you bring. Our culture encourages personal expression, open dialogue, and genuine connections, where you are valued, accepted and respected for who you are, allowing you to thrive both personally and professionally. Join Roche, where every voice matters.

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.

• 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.

• 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 Git Hub/Git Lab).

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

This position must be based in either Welwyn Garden City in the United Kingdom (preferred) or Basel, Switzerland. Although this can be a hybrid role, there is an expectation of ongoing and sustained site presence, in compliance with local company site requirements.

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.

At Roche Products we believe diversity drives innovation and we are committed to building a diverse and flexible working environment. All qualified applicants will receive consideration for employment without regard to race, religion or belief, sex, gender reassignment, sexual orientation, marriage and civil partnership, pregnancy and maternity, disability or age. We recognise the importance of flexible working and will review all applicants’ requests with care.