Senior ML Scientist – AI for Drug Discovery (Small Molecules)

F. Hoffmann-La Roche AG; South San Francisco (CA); On-site; USD 141,000 - 274,000; Full time

Job summary

Genentech, a member of the Roche group, seeks a Machine Learning Scientist/Senior Machine Learning Scientist to design agentic workflows for small-molecule drug design. You will orchestrate ML models, physics-based methods, and cheminformatics tools to accelerate discovery with world-class chemists and structural biologists.

You will have a PhD with hands-on ML experience (GNNs, RL, Python, LangChain, PyTorch/JAX). Knowledge of RDKit/OpenEye is a plus; relocation is not available.

Qualifications

• PhD or equivalent in ML/CS/chemical engineering or related quantitative field.
• Hands-on experience with GNNs, sequence models, and reinforcement learning.
• Fluent in Python and LangChain; experience with PyTorch or JAX.
• Experience in cheminformatics is a plus.

Responsibilities

• Design, build, and apply agentic workflows and ML models for small-molecule drug design challenges.
• Fine-tune foundation models for drug discovery topics using internal and external datasets and tools.
• Collaborate with computational/experimental researchers and publish open-source releases.

Skills

LLM-driven agents

Python

LangChain

PyTorch

GNNs

Reinforcement learning

JAX

RDKit

OpenEye

Education

PhD or equivalent in ML/CS/chemical engineering

Tools

RDKit

OpenEye

LangChain

PyTorch

JAX

Job description

Genentech, a member of the Roche group, seeks a Machine Learning Scientist/Senior Machine Learning Scientist to design agentic workflows for small-molecule drug design. You will orchestrate ML models, physics-based methods, and cheminformatics tools to accelerate discovery with world-class chemists and structural biologists.

You will have a PhD with hands-on ML experience (GNNs, RL, Python, LangChain, PyTorch/JAX). Knowledge of RDKit/OpenEye is a plus; relocation is not available.