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

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

Orion Pharma is seeking a visionary and technically exceptional Lead AI Scientist 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 reshape how small molecule drug discovery is conducted.

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 optimization. You will work closely with 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 optimization.
• Design and implement scalable computational pipelines, models, and tools for the broader modeling and cheminformatics team.
• Drive innovation in foundation models, active learning, and generative chemistry with a focus on 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 engage with the broader scientific community where appropriate.

• Ph.D. in machine learning, artificial intelligence, computational chemistry, cheminformatics, or a related field.
• 5+ years of postdoctoral 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 modeling.
• Experience in designing and implementing robust, scalable AI‑driven workflows and tools.
• 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.

• Competitive salary, comprehensive health and welfare benefits, and support for international relocation.
• Access to diverse chemical and biological data and modern compute environments.
• Opportunities for scientific publishing and external collaborations.
• A collaborative scientific environment with top‑tier professionals.
• Career paths and development opportunities supporting innovative solutions.

If this opportunity excites you, please submit your cover letter and CV by 25 May 2025 through our careers website at  Let us know what drives your passion for AI in small molecule discovery.