Data Scientist

Overview

ChemAI is an AI-for-chemistry company building SmartChemistry® - a “chess engine for chemistry” that discovers novel, manufacturable synthetic routes to known medicines.

Our edge is a proprietary reaction corpus of 30M+ reactions, dominated by industrially relevant process chemistry rather than the small-scale medicinal-chemistry data that most AI tools in this space are trained on. We work in two strategically linked directions: with non-profit foundation partners, we use SmartChemistry® to find lower-cost routes to drugs for neglected diseases, where cost of goods is a real barrier to patient access; alongside that, we are building a patent-ready commercial portfolio of novel routes to high-value medicines, where wet-lab validation is already underway and individual opportunities point to significant cost of goods savings.

ChemAI is a small, focused, software-and-data company. We operate across France, Germany and the UK with employees largely working remotely. We’re growing the data science team to keep pace with what’s ahead: continued work with our global health partners, the build-out of our IP portfolio, and the ongoing development of SmartChemistry® itself.

Your Role

As a Data Scientist at ChemAI, you’ll work at the heart of SmartChemistry® — our route-finding engine for chemistry. You’ll bring machine learning, statistics and applied mathematics to bear on rich scientific data, partnering with chemists, engineers and external partners to take the science from algorithm to validated chemistry, on projects ranging from global health work on neglected diseases to our commercial patent portfolio. Based in Lyon, with remote work possible, and in regular contact with our teams across the UK and Germany.

Key Responsibilities

• Develop and improve the algorithms and ML models behind SmartChemistry® — from reaction-data representation to route generation and scoring against patentability, costs, yield and sustainability.
• Build and maintain the data pipelines that turn our 30M+ reaction corpus into something models can actually learn from.
• Close the loop with wet-lab validation: feed CRO partner results back into the models, and translate chemical intuition from our chemists into evaluation criteria.
• Contribute to the team’s collective knowledge — literature watch, internal write-ups, sharing what works and what doesn’t.
• Work closely with software engineers, DevOps, chemists and partners across our projects.

Skills & Experience

• PhD preferred in AI, ML, data science, maths, statistics, physics, chemistry or a related field. Strong Master’s / M2 profiles and equivalent industry experience also welcome.
• Solid grasp of machine learning and statistics, with applied mathematics (including optimisation) as a plus, and the judgement to pick the right approach for a given problem.
• Strong programming skills, with hands-on Python experience and comfort with the modern ML ecosystem. Experience taking models from prototype through to production deployment, and an interest in the engineering practices that make that possible.
• Strong soft skills: clear communication with chemists, partners and management; intellectual curiosity and willingness to learn outside your comfort zone; pragmatic, results-oriented mindset.
• Ability to capitalise and share knowledge across the team — literature watch, technical write-ups, peer learning.
• A plus, not a must: a background or strong interest in chemistry (cheminformatics, RDKit, retrosynthesis), familiarity with modern LLM tooling, MLOps practices, and a major cloud platform.

What We Offer

• Work that matters — from drugs for neglected diseases through our global health work to a patent-ready commercial portfolio with significant economic upside
• 25 days of paid leave plus RTT, in line with French conventions.
• Flexible working under our core-hours scheme — core hours are 10:00 to 16:00 Monday to Thursday and 10:00 to 14:00 on Fridays, with flexibility around start and finish times.
• Generous Employee Referral Scheme (currently €2,300, per successful skilled hire).
• Stock options — every employee participates in the company’s long-term success (4-year vesting with a 1-year cliff).

Hiring Process

To apply, please send your CV (no cover letter needed) at

• Step 1 (remote): an introductory call combined with a technical discussion (no live coding).
• Step 2 (on-site in Lyon): in-depth technical interview with the Data Science team and a meeting with the CTO.
• Step 3: final interview with the CEO.

Employer of record: Chemintelligence SAS, the French entity of ChemAI.

ChemAI is an equal-opportunity employer. We welcome applications from candidates of all backgrounds and are committed to building a diverse and inclusive team across all of our operations.