Senior Machine Learning Research Scientist, Structure and Simulation (AI for Drug Discovery)

Roche • New York, NY

1d • $160,900 - $298,700

About The Position

Roche’s AI for Drug Discovery group (Prescient Design) is building foundation models and scalable systems to transform the design of large- and small-molecule therapeutics. This role conducts research at the intersection of machine learning, structural biology, and physical sciences to accelerate drug discovery. The scientist will develop models for large-molecule drug discovery and protein engineering, use structural biology and biophysical data, collaborate across the Computational Sciences Center of Excellence, and share scientific findings through publications and presentations.

Requirements

• MS in Computer Science, Bioinformatics, Computational Biology, or a related quantitative field with 5–10 years of industry experience, or a PhD with more than 2 years of industry experience.
• Demonstrated experience with Python and deep learning libraries such as PyTorch and/or JAX.
• Demonstrated experience architecting and training deep learning models, particularly using approaches such as multimodal representation learning, geometric deep learning, and diffusion models.
• Expertise in molecular dynamics simulations and classical force fields such as AMBER, CHARMM, or OpenFF.
• Hands-on experience with molecular modeling tools such as OpenMM or Rosetta.
• Demonstrated research experience, including at least one first-author publication or equivalent.
• Strong communication and collaboration skills.
• Public portfolio of computational projects, such as on GitHub.

Responsibilities

• Design and train foundation models at scale to address research questions in large-molecule drug discovery and protein engineering.
• Use structural biology and biophysical datasets to develop architectures that capture geometric and physical priors.
• Contribute to cross-functional research teams across the Computational Sciences Center of Excellence.
• Drive publications and present scientific findings at internal and external venues.
• Solve pressing drug discovery problems that enable new portfolio capabilities.

Benefits

• A discretionary annual bonus may be available based on individual and Company performance.
• This position qualifies for the benefits detailed at the link provided in the posting.

What This Job Offers

• Job Type: Full-time
• Career Level: Senior