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Machine Learning Scientist – Agents for Applied Small Molecule Drug Design
RocheMachine Learning Scientist developing agentic workflows for small-molecule drug design at Roche. Collaborating with scientists and fine-tuning ML models for drug discovery challenges.
Posted 6/20/2026full-timeSan Francisco • California • 🇺🇸 United StatesMid-LevelSenior💰 $147,600 - $310,800 per yearWebsite
Tech Stack
Tools & technologiesPythonPyTorch
About the role
Key responsibilities & impact- Develop autonomous, LLM-driven agentic workflows that orchestrate ML models, physics-based methods, and cheminformatics tools to accelerate discovery
- Design, build, and apply agentic workflows and ML models for key challenges in small-molecule drug design
- Fine-tune foundation models for drug discovery relevant topics using internal and external datasets and tools
- Optimize agent-derived hypotheses in collaboration with computational and medicinal chemists and structural biologists
- Drive scientific impact through publications, open-source releases, and conference talks
Requirements
What you’ll need- Experience developing LLM-driven agents for scientific workflows
- Strong machine-learning foundations in linear algebra, probability, and optimization
- Hands-on experience with GNNs, sequence/language models, and reinforcement learning
- Proficiency in Python and modern agentic coding environments such as LangChain
- Experience with ML frameworks such as PyTorch or JAX
- Knowledge of cheminformatics toolkits like RDKit or OpenEye
- PhD or equivalent research depth in machine learning, computer science, chemical engineering, or related quantitative field
- Record of scientific excellence evidenced by journal and conference publications or a public portfolio of relevant projects.
Benefits
Comp & perks- A discretionary annual bonus may be available based on individual and Company performance
- Benefits detailed at the link provided below
ATS Keywords
✓ Tailor your resumeApplicant Tracking System Keywords
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Hard Skills & Tools
LLM-driven agentsmachine learninglinear algebraprobabilityoptimizationGNNssequence modelslanguage modelsreinforcement learningPython
Soft Skills
collaborationscientific impactcommunication
Certifications
PhD