Machine Learning Scientist/Senior Machine Learning Scientist, Agents for Applied Small Molecule Drug Design, AIDD
Roche4 days ago
San Francisco, CA, USA +2 moreMid Level / Senior
H1B sponsor
Base Salary
$141k - $311k/yr
Responsibilities
- Design, build, evaluate, and deploy AI agents for small-molecule drug discovery.
- Partner with medicinal and computational chemists, structural biologists, and experimental researchers to test and refine agents.
- Implement and deploy internal and external computational tools and develop new methods for drug discovery.
- Identify high-impact scientific problems and shape the team’s technical direction and initiatives.
- Conduct machine learning and computational research to develop models, methods, and tools for drug discovery.
- Share work through scientific publications, open-source code and workflows, and conference presentations.
Requirements
- PhD with 0–3 years of relevant experience, or BS/MS with 5+ years of relevant industry experience, in machine learning, computer science, computational chemistry, chemical engineering, statistics, physics, or a related quantitative/scientific field.
- Strong Python programming and software engineering skills, including building, debugging, and maintaining reliable scientific software or AI systems.
- Hands-on experience designing, building, and evaluating AI agents using the Claude Agent SDK, LangGraph, or similar frameworks, including tool integration and multi-step workflows.
- Foundational understanding of chemistry and core small-molecule drug design concepts.
- Evidence of strong technical or scientific contributions through publications, impactful software, or built AI systems.
- Strong communication, collaboration, feedback, and ownership skills.
- Preferred experience designing, training, and evaluating machine learning models for scientific or molecular applications, including graph neural networks or generative models.
- Preferred proficiency with PyTorch, JAX, TensorFlow, or Hugging Face.
- A public portfolio of relevant projects on GitHub or GitLab is a plus.
Benefits
- Benefits are available as detailed in the linked benefits information.
- Relocation benefits are not available for this opportunity.
- The position is based primarily in San Francisco or New York City, with location-specific salary ranges.
- A discretionary annual bonus may be available based on individual and company performance.
Categories
About Roche
Roche is a Swiss healthcare company that develops and sells prescription pharmaceuticals and in vitro diagnostic systems for hospitals, laboratories, and clinicians. Its business spans two core divisions—Pharmaceuticals and Diagnostics—with strengths in oncology, immunology, neuroscience, infectious diseases, and diabetes care. Founded in 1896 and headquartered in Basel, Switzerland, Roche also advances personalized healthcare by pairing therapies with companion diagnostics.