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Added 2 days ago
Senior Mechanical Engineer
DarkVision
North Vancouver, BC
Full-time
Experience with MATLAB, Python, or other technical programming languages for data processing and analysis
Added 7 days ago
Quantitative Developer (Alpha Research Team) - GAM, Summer 2027 (Co-op/Internship) - 12 months
BMO
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Full-time
Programming: Working proficiency in Python and SQL, supported by coursework, internships, co-op experience, research, or personal projects.
Added 6 days ago
Investment Talent Program - Young Professionals, Students, or Interns
iA Financial Group
Vancouver, BC · Toronto, ON · Montreal, QC · Quebec, QC
$23.5 to $36.5 CAD / hour
Full-time
Has knowledge of programming tools such as R, Python, or SQL (an asset);
Added 5 days ago
Intern – Artificial Intelligence, Automation and Operational Efficiency
iA Financial Group
Vancouver, BC · Montreal, QC · Quebec, QC
$27.5 to $30.5 CAD / hour
Full-time
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Added 4 days ago
Data Analyst
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Montreal, QC · Quebec, QC
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Added 7 days ago
[C] Full Stack Developer
MLSE (Maple Leaf Sports & Entertainment Partnership)
Toronto, ON · Scotiabank Arena
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MLSE Sport Performance Lab is seeking a Full Stack Developer to join our team. This individual will play a key role in developing and maintaining team coaching applications across multiple…
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Data Scientist
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Ottawa, ON · Toronto, ON · Montreal, QC
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Data Engineering: Python, Kafka, MS SQL Server, Elasticsearch stack, Azure Databricks
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7+ years of expert level programming experience in Python (preferable) and other languages is a must – ability to write production level code and documentation
Added 3 days ago
Applied AI Scientist, Cheminformatics
Roche
Mississauga, ON · Canada Pharma Campus
Full-time
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).
Added 2 days ago
Lead
Alberta Health Services
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Temporary
…and assess value for money. Experienced in coding using R or Python. An understanding of key healthcare data that will be required in addition to health economics data. Knowledge and…
Added 2 days ago
Lead
Alberta Health Services
Calgary, AB · Greater Calgary Metropolitan Area
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Eaton's Electrical Services and Systems division is currently seeking a motivated Software Quality Assurance Developer for its team. This role is based at our Eaton Americas Innovation…
Added 3 days ago
FY27 Intern - IP Applications Engineering Internship - Canada (16 months)
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Strong programming skills in C/C++, scripting skills in Python, Tcl, Perl
Added 18 days ago
Software Engineer - Identity & Authorization
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$240,000 to $285,000 USD / year
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…applied AI research, flexible infrastructure, and seamless developer tooling, we enable companies operating at the frontier of AI to bring cutting-edge models into production. We're growing…
Added 19 days ago
Data Scientist
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Calgary, AB
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Added 1 month ago
Bilingual (English/French) Associate Director, Retail Analytics
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Experience with SQL, Databricks, Python, or other analytical programming tools.
Added 13 days ago
Specialist – Tools & Infrastructure Reliability (March of Giants)
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Programming languages: Python, Go, C#, or C++.
Added 2 months ago
GIS Manager
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$50 to $65 CAD / hour
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Exposure to scripting or programming environments (Python, SQL, JavaScript, Arcade) is an asset.
Added 10 days ago
Senior Software Developer in Test (Development Focused)
RBC
Montreal, QC
Full-time
We are seeking a top-notch, hands on Senior Software Developer who is a passionate, driven team player committed to code quality and testing excellence. The ideal candidate will play a…
Added 10 days ago
Senior Software Developer - SQL/Python
RBC
Toronto, ON
Full-time
…Engineer, specializing in AI-driven agent development using Python, SQL, and Snowflake technologies. You will leverage modern development tools including Copilot and Windsurf to build…
Added 7 days ago
Lead Full Stack Developer
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Toronto, ON
Full-time
A Lead Full Stack Developer is responsible for designing, developing and maintaining legacy and "Cloud First" applications written primarily in C# and focused on .Net Core and Azure cloud…

Roche

Applied AI Scientist, Cheminformatics

Mississauga, ON, Canada
Canada Pharma Campus, Canada

Job type: Full-time
Posting language: English
Posted: Sep 18, 2026

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Original 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.

The 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.

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.

Who we are

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.

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More about this job

Responsibilities

Design and implement generative AI pipelines to create novel small-molecule candidates and optimize performance metrics for sequencing platforms. Collaborate with experimental chemists to integrate in-silico predictions into R&D frameworks and build automated models for molecular performance prediction.

Requirements

Requires a PhD or equivalent advanced research experience in Computational Chemistry, Computer Science, or a related field. Candidates must have 3+ years of experience and hands-on expertise in generative AI architectures and cheminformatics.

Skills

Cheminformatics
Generative AI
Machine Learning
Computational Chemistry
Python
PyTorch
RDKit
Transformers
Large Language Models
Graph Neural Networks
Diffusion Models
Variational Autoencoders
GFlowNets
Reinforcement Learning
Molecular Modeling
Computer-Aided Synthesis Planning

Visa sponsorship

Not detected in the job text

Keywords

Applied AI
Cheminformatics
Generative AI
Molecular Design
Computational Chemistry
Machine Learning
Transformers
LLMs
GNNs
Diffusion Models
VAEs
GFlowNets
Reinforcement Learning
Python
C++
PyTorch
RDKit
CASP
Molecular Foundation Models
In-silico
R&D
Biophysics
Bioengineering
Property-Guided Molecule Generation
Few-shot Learning

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