Machine Learning Engineer, Agentic Systems, AI for Drug Discovery

About the role

Roche's Computational Sciences Center of Excellence (CS CoE) is building an agentic platform for molecule design within its AI for Drug Discovery work. Scientists use AI agents, computational models, scientific tools and internal data sources together in coordinated workflows to design and evaluate therapeutic molecules. The role develops production-quality software, integrates machine learning and scientific capabilities, and works with software engineers, ML researchers, computational scientists, product managers and drug discovery teams across Roche and Genentech.

Key responsibilities

• Develop and maintain backend services, APIs and user-facing applications for the agentic drug design platform.
• Integrate machine learning models, scientific applications, databases and internal services into reliable end-to-end workflows.
• Implement agentic capabilities: tool execution, workflow orchestration, state management, evaluation and observability.
• Build software that lets scientists configure, run, inspect and reproduce computational molecule design workflows.
• Deploy models and scientific tools into secure, scalable cloud-based production environments.
• Write clean, tested code and contribute to automated testing, documentation, code reviews and CI/CD.
• Monitor deployed services, troubleshoot issues and improve reliability, performance and usability.
• Work with users to understand scientific needs and turn them into practical software solutions.
• Contribute to technical design and the evolution of the platform's architecture, and learn drug discovery concepts.

Required profile

• Bachelor's or master's degree in Computer Science, Software Engineering or a related field, or equivalent practical experience.
• 3+ years of professional software engineering experience (ML Engineer) or 5+ years (Senior ML Engineer).
• Experience independently delivering production software from design through deployment, monitoring and support.
• Experience building backend services, platform capabilities, developer tools or user-facing applications in the cloud.
• Onsite presence of at least 3 days per week at the South San Francisco or NYC campus; relocation benefits are not available.

Required skills

• Proficiency in Python and strong software engineering fundamentals (API design, automated testing, data modeling, system design).
• Relational databases, asynchronous workflows, containers, version control and CI/CD.
• Preferred: frontend development with a modern framework such as React, and familiarity with agentic frameworks such as Model Context Protocol, workflow orchestration, retrieval systems or evaluation frameworks.
• Preferred: experience in scientific research, cheminformatics, computational chemistry, biology or drug discovery.

What we offer

• Salary range of $147,600-$274,000 for the ML Engineer and $168,100-$312,300 for the Senior ML Engineer in California, and lower ranges for New York; actual pay depends on experience, qualifications and location.
• A discretionary annual bonus may be available.
• The position qualifies for the benefits described in the original listing.