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

Computational Chemistry List, Ltd. (CCL); Cambridge; On-site; GBP 70,000 - 90,000; Full time

Job summary

A global pharmaceutical company is seeking a visionary Lead AI Scientist for Small Molecule Discovery in Cambridge. This role focuses on developing AI-driven methodologies for drug discovery, collaborating with top professionals, and leading innovative projects. Applicants should have a Ph.D., extensive AI/ML experience, and strong coding skills. The company offers a competitive salary and benefits.

Benefits

Competitive salary

Comprehensive health and welfare benefits

Support for international relocation

Opportunities for scientific publishing

Qualifications

• 5+ years of postdoctoral experience required.
• Proven track record in AI/ML methods development.
• Experience with organic and medicinal chemistry valued.

Responsibilities

• Develop and validate novel AI/ML methodologies.
• Design scalable computational pipelines and models.
• Collaborate with internal and external computational experts.

Skills

Machine learning

Artificial intelligence

Computational chemistry

Cheminformatics

Strong coding skills

Fluent English

Education

Ph.D. in a relevant field

Tools

PyTorch

TensorFlow

JAX

RDKit

Job description

CCL 25.05.02 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. We are on a bold digital transformation journey to redefine pharmaceutical R&D through the power of data, machine learning, and AI. As part of this mission, we are building a world‑class digital R&D ecosystem that integrates scientific innovation with cutting‑edge technology. We are paving our way to the future by transforming how we discover and design small molecule therapeutics, integrating computational methods with domain expertise in medicinal chemistry, biology, and pharmacology. Join us at the forefront of this transformation and help accelerate the discovery and development of new therapies for patients around the world.

About your role

As Lead AI Scientist, 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 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. This role is not project‑bound or service‑oriented; it is about initiating a fundamental evolution in computational drug discovery at Orion. You will have a strong mandate to explore new technologies, implement cutting‑edge solutions, and influence the strategic direction of AI‑driven design.

Your key responsibilities

• Developing and validating advanced AI/ML methodologies for molecular generation, prediction, and optimization.
• Designing and implementing scalable computational pipelines, models, and tools to be used by the broader modeling and cheminformatics team.
• Driving innovation in areas such as foundation models, active learning, and generative chemistry with attention to synthetic feasibility.
• Staying at the forefront of scientific and technical advances in AI for drug discovery.
• Collaborating with internal computational experts and select external partners to extend Orion’s capabilities.
• Contributing to scientific publications and participating in the broader scientific community where appropriate.

What we offer

• 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.

Our expectations

• 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, TensorFlow, 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.
• 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.

How to apply and additional information

If this opportunity excites you, 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. You can find the job among our open positions on our website at https://www.orionpharma.com/careers/. The direct link to the job advertisement is https://fa-esaq-saasfaprod1.fa.ocs.oraclecloud.com/hcmUI/CandidateExperience/en/sites/OrionCareers/job/420/?location=United+Kingdom&locationId=300000000446159&locationLevel=country&mode=location.

Unit description

Orion’s pharmaceutical innovations are created within its R&D organization. We employ around 400 top professionals in the field of drug discovery and development. We work globally: in Espoo and Turku in Finland, in Nottingham in England and in New York, NY, USA. Orion R&D and the Innovative Medicines business division are dedicated to making a transformation to become a global player in the pain and oncology therapy areas. Our Medicine Design Department plays a critical role in drug discovery, from target validation to clinical candidate nomination. The Molecular Prospecting and Modeling Unit defines hit‑finding strategies for early‑stage drug discovery and develops computational methods to support all stages of small molecule discovery. Our unit integrates cheminformatics, AI, molecular modeling, and structural biology to accelerate and guide data‑driven drug design.

About Us

Orion is a globally operating Finnish pharmaceutical company, a builder of well‑being for over a hundred years. Orion provides meaningful work for more than 3 600 Orionees in Finland and abroad. Orion is known as a responsible and reliable employer where we value each other, strive for the best and build for tomorrow. We develop, manufacture and market human and veterinary pharmaceuticals and active pharmaceutical ingredients. Orion has an extensive portfolio of proprietary and generic medicines and consumer health products. The core therapy areas of our pharmaceutical R&D are oncology and pain. Proprietary products developed by Orion are used to treat cancer, neurological diseases and respiratory diseases, among others.