Machine Learning Scientist - Quantum Chemistry
At a glance
Mid-level AI Research role at Roche. Welwyn · full-time · no salary stated · we estimate £31,000–£445,000 across the United Kingdom.
Roche has not published a salary for this role. The figure below is our estimate, not theirs.
aimlroles summary, based on the employer's posting.
What you'll do
- Develop machine-learning and quantum-chemistry approaches for small-molecule energetics and protein, ligand interactions
- Use quantum mechanics and related techniques to produce synthetic data that informs new ML research
- Build reproducible, scalable software pipelines for Roche’s molecular-design tools
- Publish findings, release open-source work and present at conferences inside and outside Roche
- Work with computational and experimental researchers and academic collaborators
What you bring
- A doctorate or comparable research background in machine learning, computational chemistry or another listed quantitative discipline
- Strong machine-learning theory across linear algebra, probability and optimization, and the ability to derive models from fundamentals
- Practical quantum-chemistry work with Psi4, PySCF or another listed toolkit, plus experience with methods such as xTB
- Fluent Python skills and command of a current ML framework, such as PyTorch or JAX
- A record shown through scientific papers or a public collection of relevant work
Who this fits
This mid-level research role suits someone who combines machine learning and quantum chemistry, then turns research into deployable software. You must work from Welwyn Garden City or Basel; the hybrid arrangement still involves regular, sustained time at the site.
From the employer
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 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.
Location & Travel Requirements
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.
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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.
The statements herein are intended to describe the general nature and level of work being performed by employees, and are not to be construed as an exhaustive list of responsibilities, duties, and skills required of personnel so classified. Furthermore, they do not establish a contract for employment and are subject to change at the discretion of Roche Products Ltd. 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. At Roche difference is valued and we are proud to be an equal opportunity employer where you are encouraged to bring your whole self to work.