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. This is how we aim to prevent, stop and cure diseases and ensure everyone has access to healthcare today and for generations to come. Join Roche, where every voice matters.

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 solutionsthat 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 mechanicsand related methods to shape novel research directions in ML.

Develop deployable pipelinesthat 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 widelywith 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.

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Where pay transparency applies, details are provided based on the primary posting location. For this role, the primary location is Welwyn. If you are interested in additional locations where the role may be available, we will provide the relevant compensation details later in the hiring process.

Who we are

A healthier future drives us to innovate. Together, more than 100’000 employees across the globe are dedicated to advance science, ensuring everyone has access to healthcare today and for generations to come. Our efforts result in more than 26 million people treated with our medicines and over 30 billion tests conducted using our Diagnostics products. We empower each other to explore new possibilities, foster creativity, and keep our ambitions high, so we can deliver life-changing healthcare solutions that make a global impact.

Let’s build a healthier future, together.