Lead AI Scientist, Molecule Discovery, Orion Pharma, Cambridge, UK

Lead AI Scientist, Small Molecule Discovery, Orion Pharma, Cambridge, UK

Orion is seeking a visionary and technically exceptional Lead AI Scientist – Small Molecule Discovery to join our Molecular Prospecting and Modeling Unit. This newly established role is ideal for a scientist driven to push the boundaries of modern predictive and generative AI methods and redefine how small molecule drug discovery is conducted. If you’re passionate about innovating beyond the current state‑of‑the‑art and building transformative solutions that shape the future of drug design, we want to hear from you.

As part of a bold digital transformation journey, you will act as a thought leader in machine learning and artificial intelligence, spearheading the development of novel methodologies to enable data‑driven hit discovery, hit‑to‑lead progression, and lead optimisation. You will work alongside a highly experienced computational team and have a pivotal role in empowering scientists across Orion’s R&D, including Medicinal Chemistry and DMPK‑Tox experts.

• Develop and validate advanced AI/ML methodologies for molecular generation, prediction, and optimisation.
• Design and implement scalable computational pipelines, models, and tools to be used by the broader modelling and cheminformatics team.
• Drive innovation in areas such as foundation models, active learning, and generative chemistry with attention to synthetic feasibility.
• Stay at the forefront of scientific and technical advances in AI for drug discovery.
• Collaborate with internal computational experts and selected external partners to extend Orion’s capabilities.
• Contribute to scientific publications and participate in the broader scientific community where appropriate.

This is a full‑time position based in Cambridge, UK. You will report to the Head of Computational Design based in Espoo, Finland.

• A forward‑looking, collaborative scientific environment with top‑tier professionals.
• A unique opportunity to drive a technological leap in AI‑powered drug discovery.
• Access to diverse chemical and biological data and modern compute environments.
• Opportunities for scientific publishing and engagement in external collaborations.
• Competitive salary, comprehensive health and welfare benefits, and support for international relocation.

• Ph.D. in machine learning, artificial intelligence, computational chemistry, cheminformatics, or a related field.
• 5+ years of post‑doctoral experience.
• Proven track record in developing and applying modern AI/ML methods (e.g., generative models, GNNs, active learning, foundation models) in a scientific context.
• Strong coding skills and experience with relevant ML frameworks (e.g., PyTorch, Tensor Flow, JAX) and chemistry toolkits (e.g., RDKit).
• Deep understanding of molecular representation techniques and their application in modelling.
• Experience in designing and implementing robust, scalable AI‑driven workflows and tools.
• Passion for scientific discovery and the curiosity to explore new frontiers.
• Excellent communication and collaboration skills in a multidisciplinary environment.
• Fluent written and spoken English.
• Experience with organic and medicinal chemistry is highly valued, but deep domain expertise is not required.

We encourage you to apply! Please submit your cover letter and CV by May 25th, 2025, and let us know what drives your passion for AI in small molecule discovery. Find the job and apply directly online at Orion Careers – Lead AI Scientist.