Applied AI Scientist, Cheminformatics

F. Hoffmann-La Roche AG; Mississauga; On-site; CAD 89,000 - 117,000; Full time

Job summary

Roche is seeking an AI Scientist, Cheminformatics to advance generative AI for small‑molecule design within sequencing platforms. You will design, train, and deploy state‑of‑the‑art models, aligning in‑silico predictions with experimental chemistry and Roche’s R&D needs.

The role requires a PhD with 3+ years in computational chemistry or related fields, deep ML knowledge, and hands-on experience with Transformers, GNNs, and RDKit. Relocation is not provided; work is based in Mississauga, Canada.

Qualifications

• PhD or equivalent advanced research in Computational Chemistry, Biophysics, Bioengineering, Computer Science or related field.
• 3+ years of related experience in AI/ML for molecular modeling.
• Hands-on experience with generative AI architectures (Transformers, LLMs, GNNs, Diffusion, VAEs).

Responsibilities

• Design and implement state-of-the-art generative AI pipelines to design novel small-molecule candidates.
• Train, deploy generative architectures for CASP ensuring feasible reaction pathways.
• Build automated ML models predicting molecular performance from 2D structures.
• Apply few-shot learning to combine public data with Roche datasets.
• Fine-tune public models on proprietary data for property prediction and optimization.
• Collaborate with experimental chemists to integrate in-silico predictions into R&D workflows.

Skills

AI/ML in cheminformatics

Molecular modeling

AI/ML for molecular design

Transformers

LLMs

GNNs

Diffusion models

VAEs

GFlowNets

Reinforcement Learning

Python

C/C++

RDKit

Education

PhD or equivalent in Computational Chemistry / related field

Tools

Python

C/C++

RDKit

Job description

At Roche you can show up as yourself, embraced for the unique qualities you bring. Our culture encourages personal expression, open dialogue, and genuine connections, where you are valued, accepted and respected for who you are, allowing you to thrive both personally and professionally. This is how we aim to prevent, stop and cure diseases and ensure everyone has access to healthcare today and for generations to come. Join Roche, where every voice matters. The Position Applied AI Scientist, Cheminformatics 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.

Opportunity

Advances in AI, data, and computational sciences are transforming molecular design and development. Roche is leveraging these technologies to accelerate R&D, utilizing data and novel computational models to drive impact across our diagnostics and sequencing platforms. The "Gen-AI for SBX Chemistry" initiative is a strategic effort to harness the transformative power of generative AI to assist our scientists in exploring novel molecular structures and reducing design‑to‑test turnaround times.

We are seeking an exceptional AI/ML scientist with a strong background in computational chemistry and a deep interest in molecular foundation models and targeted molecule generation. Ideal candidates are motivated builders who can take ideas from AI research papers and translate them into robust, scalable in‑silico models that predict molecular performance.

Key Responsibilities

• Design and implement state‑of‑the‑art generative AI pipelines to design novel small‑molecule candidates optimized for specific performance metrics within our sequencing platforms.
• Design, train, and deploy advanced generative architectures for Computer‑Aided Synthesis Planning (CASP), ensuring proposed molecules have highly feasible reaction pathways.
• Build automated machine learning models capable of predicting molecular performance phenotypes from 2D chemical structures, helping chemists prioritize or eliminate candidates prior to synthesis.
• Apply advanced few‑shot learning techniques to combine molecular representations learned from massive public databases with Roche’s proprietary, high‑quality datasets.
• Fine‑tune public models on proprietary data for property prediction and to optimize relevant performance metrics.
• Work closely with experimental chemists and internal stakeholders to integrate in‑silico predictions into applied AI frameworks used across our R&D pipeline.

Who you are

• You hold a PhD or equivalent advanced research experience in Computational Chemistry, Biophysics, Bioengineering, Computer Science, or a related technical field, and 3+ years of related experience (work experience can be prior or post‑grad; relevant post‑grad academic lab training will be considered).
• You demonstrate a deep understanding of AI/ML methods specifically applied to molecular modeling and cheminformatics.
• You have hands‑on experience building and deploying generative AI architectures, specifically Transformers, Large Language Models (LLMs), Graph Neural Networks (GNNs), Diffusion models, Variational Autoencoders (VAEs), GFlowNets Reinforcement Learning Leraning (RL).
• You have a proven expertise and hands‑on experience specifically in Property‑Guided Molecule Generation.
• You demonstrate proficiency in Python, C/C++ and experience writing clean, modular, and testable code using standard ML and cheminformatics libraries (e.g., PyTorch, RDKit).

Relocation benefits are not available for this position.

The expected salary range for this position based on the primary location of Mississauga is 89,256.00 and 117,148.50 of hiring range. Actual pay will be determined based on experience, qualifications, and other job‑related factors as determined by the company.

We use artificial intelligence to screen, assess or select applicants for this role.

This posting is for an existing vacancy at Hoffmann‑La Roche Ltd.

About Roche

A healthier future drives us to innovate. Together, more than 100’000 employees across the globe are dedicated to advance science, ensuring everyone has access to healthcare today and for generations to come. Our efforts result in more than 26 million people treated with our medicines and over 30 billion tests conducted using our Diagnostics products. We empower each other to explore new possibilities, foster creativity, and keep our ambitions high, so we can deliver life‑changing healthcare solutions that make a global impact. Let’s build a healthier future, together.

Roche is an Equal Opportunity Employer.

We believe it’s urgent to deliver medical solutions right now – even as we develop innovations for the future. We are passionate about transforming patients’ lives. We are courageous in both decision and action. And we are proud of who we are, what we do, and how we do it. We are many, working as one across functions, across companies, and across the world. We are Roche.