Machine Learning Scientist - Agents for Applied Small Molecule Drug Design

The Position

Join the small‑molecule team within AI for Drug Discovery (AI4DD), formerly Prescient Design, at Roche and Genentech’s Computational Sciences Center of Excellence as a Machine Learning Scientist / Senior Machine Learning Scientist building agents for applied small‑molecule drug design. You will develop autonomous, LLM‑driven agentic workflows that orchestrate ML models, physics‑based methods, and cheminformatics tools to accelerate discovery, working with world‑class chemists and structural biologists.

The Opportunity

• 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 close collaboration with world‑class computational and medicinal chemists and structural biologists
• Drive scientific impact through publicat...