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The Position

Our AI for Drug Discovery organization, as part of Roche’s Computational Sciences Center of Excellence, advances drug discovery through cutting-edge machine learning. Our Foundation Models team builds large language models (LLMs) and agent platforms that enable next-generation scientific and biomedical applications across the drug-discovery pipeline. We are seeking exceptional scientists to join our efforts on one of the largest scientific agent and automation platforms in the industry. Our team focuses on developing and operating the foundational platform that transforms scientific knowledge and actions from thousands of world-class scientists into sharable, reusable tools, workflows, and agents, reshaping how drug discovery operates with large-scale in-house scientific use cases.

We are seeking a Machine Learning Engineer to develop the backend components and tooling for our scientific agents. In this role, you will build the software layer that connects our models to internal scientific capabilities. You will focus on writing clean, performant code that wraps scientific logic into accessible APIs and maintaining the infrastructure that supports our agent workflows.

The Opportunity

• Develop scientific tools by creating Python wrappers and API definitions that allow models to execute specific tasks (e.g., molecular property calculation, database queries).

• Build backend services using modern web frameworks (FastAPI/Flask) to serve agent capabilities to internal platforms.

• Implement data pipelines for Retrieval Augmented Generation (RAG), ensuring models have access to up-to-date proprietary scientific data.

• Maintain infrastructure by writing Dockerfiles, setting up CI/CD pipelines, and ensuring automated testing for agent components.

• Integrate models into the execution environment, handling inference requests and validating structured outputs.

• Write high-quality code that is modular, well-tested, and adheres to the team’s software engineering standards.

• Collaborate closely with computational scientists and subject matter experts on designing and evaluating targeted agents for drug discovery.

• Contribute to frontier research related to agentic use in scientific scenarios.

Who You Are

• Education: BS/MS with 1–4+ years of experience, or PhD graduates with strong software engineering skills.

• Software Foundation: Strong proficiency in Python and standard software engineering practices (Git, testing, CI/CD).

• LLM Application Development: Experience building applications that utilize LLMs, with an understanding of embeddings, prompt engineering, and function calling.

• Modern Stack: Familiarity with containerization and backend development frameworks.

• Execution Focused: Ability to work independently on defined engineering tasks and deliver robust solutions.

• Collaborative: Eager to learn from senior engineers and scientists and contribute to a fast-paced technical environment.

• Mission Driven: A strong interest in applying software engineering to drug discovery and a commitment to patient impact.

• Experience with molecular modalities (e.g., protein sequences, chemical graphs) or scientific data is a plus, but not required.

• General interest in the natural sciences (chemistry, biology, or physics).

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.

Roche is an Equal Opportunity Employer.