Machine Learning Scientist/Senior Machine Learning Scientist - Agents for Applied Small Molecule Drug Design, AI for Drug Discovery

About the role

The Position A healthier future. It’s what drives us to innovate. To continuously advance science and ensure everyone has access to the healthcare they need today and for generations to come. Creating a world where we all have more time with the people we love. That’s what makes us Roche. Advances in AI, data, and computational sciences are transforming drug discovery and development. Roche’s Research and Early Development organisations at Genentech (gRED) and Pharma (pRED) have demonstrated how these technologies accelerate R&D, leveraging data and novel computational models to drive impact. Seamless data sharing and access to models across gRED and pRED are essential to maximising these opportunities. The new Computational Sciences Center of Excellence (CoE) is a strategic, unified group whose goal is to harness the transformative power of data and Artificial Intelligence (AI) to assist our scientists in both pRED and gRED to deliver more innovative and transformative medicines for patients worldwide. 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.

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 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 publications, open-source releases, and conference talks.
• Collaborate widely with computational and experimental researchers at Roche and with academic partners.

Requirements

• You are experienced developing LLM-driven agents for scientific workflows and you understand how to orchestrate tools and models reliably.
• You bring strong