About AQEMIA AQEMIA is a drug invention company dedicated to creating entirely new medicines to address major unmet medical needs. At the core of our mission is QEMI , our proprietary molecule-invention platform, which uniquely combines cutting-edge science with advanced technology. Powered by physics-based modeling, statistical mechanics, and generative AI, QEMI allows our teams to design novel drug candidates from first principles.

What makes AQEMIA different is our commitment to true innovation: our research is dedicated to the invention of new molecular entities, not the refinement of existing ones. We focus on inventing never-before-seen molecules , without relying on experimental data, and advancing them into a growing pipeline of proprietary programs and strategic partnerships with leading pharmaceutical companies.

Our most advanced preclinical programs are currently in vivo optimization , targeting diseases still waiting for effective treatments, offering our teams the opportunity to work on science that can make a real difference in people’s lives.

For more information, visit AQEMIA.com and our LinkedIn.

About Our Team AQEMIA brings together a diverse, multidisciplinary team of 65+ professionals based in Paris and London. Our scientists and engineers, including chemists, physicists, machine learning experts, and software engineers, work side by side to push the boundaries of early-stage drug discovery.

This close collaboration across disciplines is central to our approach, enabling us to tackle complex scientific challenges from first principles and translate cutting-edge ideas into novel therapeutic candidates. At AQEMIA, team members are encouraged to contribute their expertise, learn from one another, and play an active role in shaping the future of drug invention.

The Role

You will join the Platform department, AQEMIA’s department responsible for developing and running methods to accelerate the search for molecules. As Principal Data Scientist, your mission is to lead and scale data science initiatives that guide decision-making in virtual screening, hit optimisation and hit-to-lead development. You will contribute across multiple projects within the Platform organisation and collaborate with scientific and technical teams to define and improve AQEMIA’s data-driven approaches.

What You’ll Do

• Design and improve data-driven methods to benchmark and optimise in silico screening techniques
• Develop models (bayesian optimisation for instance) and analyses to configure optimal screening workflows for each target
• Guide compound selection strategies through quantitative, evidence-based approaches
• Mentor and support data scientists within the Platform team, promoting scientific excellence and skill development
• Contribute to cross-functional technical strategy, working closely with engineers and ML scientists to improve tools, workflows, and model reliability across AQEMIA’s platforms
• Drive applied research projects in areas such as uncertainty quantification and propagation within Binding Free Energy pipelines
• Promote cross-department collaboration, aligning Platform’s data efforts with evolving needs in Chemistry, ML, and Engineering

What We’re Looking For

• PhD (or equivalent experience) in Data Science, Physics, Applied Mathematics, Computational Chemistry, or related fields
• 10+ years of experience applying advanced data science methods to complex scientific problems
• Proven leadership in driving multi-stakeholder, high-impact scientific projects
• Strong programming skills in Python and experience with scientific computing
• Deep expertise in data analysis, statistical modeling, bayesian optimisation and decision-making in R&D environments
• Strategic mindset with the ability to influence technical direction across teams

Nice-to-Have:

• Experience in virtual screening, cheminformatics, or molecular modeling
• Familiarity with tools like RDKit, SMILES, OpenMM, or experience working with molecular simulation outputs
• Knowledge of high-performance computing or cloud-based scientific workflows

Preferred Mindset Pragmatic and Impact-Driven - Focused on delivering solutions that work in real-world applications, balancing scientific rigor with practical usability.

Eagerness to Learn - A strong curiosity for scientific advancements and a willingness to continuously expand your expertise.

Love for High Scientific Challenges - Enthusiasm for tackling complex problems at the frontier of AI and drug discovery.

Team-Oriented - A collaborative spirit, thriving in an interdisciplinary environment.

Humility - Open to feedback and different perspectives, always striving for improvement.

Polite note: UK visa sponsorship not currently available for this role at this time Aqemia’s Recruitment team leads all recruitment activities for the company. We will not recognise any notional ownership recruitment companies claim over candidates presented directly to hiring managers without our Recruitment team's consent. Unsolicited resumes sent to us from recruiters do not constitute any type of relationship between the recruiter and Aqemia, and we will not be obligated to pay fees should we hire from those resumes.

Why Join Us ? At AQEMIA, we work for a mission: joining us means having your own impact on changing the way drugs are discovered, and helping to shape the direction of our fast-growing company and team. Expanding Drug Discovery Pipeline : Focused on critical therapeutic areas like Oncology, CNS, Immuno-inflammation... with in vivo proof of concept/patent stage programs. Collaborations with top Pharma, including a $140M Sanofi deal.

Interdisciplinary Team : brilliant talent from tech and life sciences.

DeepTech Recognition : Part of French Tech 120 and France 2030.

Prime Location : Based in central Paris and London (King's Cross) with the possibility of 2 remote days per week.

International Environment : The work language is English - relocation support and French lessons granted if needed.

Strong Financial Backing : $100M raised from leading European and International investors

We may use artificial intelligence (AI) tools to support parts of the hiring process, such as reviewing applications, analyzing resumes, or assessing responses. These tools assist our recruitment team but do not replace human judgment. Final hiring decisions are ultimately made by humans. If you would like more information about how your data is processed, please contact us.