Machine Learning Scientist - AI Agents for Small Molecule Drug Design

About the role

Roche's Computational Sciences Center of Excellence (CoE) is hiring a Machine Learning Scientist or Senior Machine Learning Scientist for its small-molecule team in AI for Drug Discovery (formerly Prescient Design). You will build autonomous, LLM-driven agentic workflows that orchestrate ML models, physics-based methods and cheminformatics tools, working with chemists and structural biologists. Relocation benefits are not available.

Key responsibilities

• Design, build and apply agentic workflows and ML models for key challenges in small-molecule drug design.
• Fine-tune foundation models for drug discovery using internal and external datasets and tools.
• Optimize agent-derived hypotheses with computational and medicinal chemists and structural biologists.
• Publish, release open-source code and speak at conferences.
• Collaborate with computational and experimental researchers at Roche and with academic partners.

Required profile

• PhD or equivalent research depth in machine learning, computer science, chemical engineering, physics or statistics, with up to 2 years of industry research experience (Scientist) or 2+ years (Senior Scientist).
• Experience developing LLM-driven agents for scientific workflows and orchestrating tools and models reliably.
• Record of scientific excellence via journal and conference publications or a public project portfolio (e.g. GitHub/GitLab).
• Preferred: experience with multi-tool or multi-agent pipelines, familiarity with the small-molecule drug discovery value chain and with structural biology datasets.

Required skills

• Strong machine-learning foundations in linear algebra, probability and optimization.
• Hands-on experience with GNNs, sequence and language models and reinforcement learning.
• Fluent Python and modern agentic environments such as LangChain.
• ML frameworks such as PyTorch or JAX, and cheminformatics toolkits such as RDKit or OpenEye.

What we offer

• Salary range of $147,600-$274,000 for the ML Scientist and $167,400-$310,800 for the Senior ML Scientist in San Francisco, with a possible discretionary annual bonus.
• Benefits described in the original listing.