Principal Machine Learning Engineer, Foundation Models, AI for Drug Discovery

About the role

Roche's AI for Drug Discovery (AIDD) group, Prescient Design, is looking for a Principal Machine Learning Engineer to join its Foundation Models team. You will drive the engineering, scaling and operationalization of internal reasoning Large Language Models (LLMs) and agentic systems for complex biomolecular design and autonomous scientific workflows, working at the intersection of engineering and research across the full stack.

Key responsibilities

• Own the MLOps/AgentOps stack: evaluation harnesses, experiment tracking, observability, CI/CD and infrastructure
• Architect and deploy autonomous agents that use tools, retrieve scientific evidence and run multi-step reasoning, with agent memory and context management
• Build interfaces between agents and genomic, chemical and clinical data sources
• Design and optimize large-scale distributed training and inference systems, and own the production Python/PyTorch codebases
• Define the long-term engineering roadmap for AI4DD's agentic and foundation models and serve as technical authority on ML infrastructure for Genentech leadership
• Partner with ML scientists and domain experts to turn scientific problems into shippable systems

Required profile

• BS, MS or PhD in Computer Science, Machine Learning, Engineering or a related quantitative field
• Demonstrated technical leadership: 5+ years with a PhD, 8+ with an MS, or 10+ with a BS
• Experience building, shipping and owning large-scale ML systems and infrastructure end-to-end
• Onsite presence on the campus is expected; relocation benefits are not available

Required skills

• Exceptional Python and software engineering fundamentals (Git, automated testing, CI/CD)
• PyTorch, JAX, AWS or HPC deployment, and distributed training tools
• Agent orchestration frameworks such as LangGraph and MCP-based tool integration
• Preferred: LLM serving, inference-time optimization, molecular data, and open-source contributions

What we offer

• Expected salary range of $192,500 - $357,500 for New York, with a possible discretionary annual bonus
• Benefits described in the original posting