Lead AI Scientist – Small Molecule Discovery

Orion Pharma; Cambridge; Hybrid; GBP 70,000 - 110,000; Full time

Job summary

An innovative pharmaceutical company is seeking a Lead AI Scientist to revolutionize small molecule drug discovery through advanced AI and machine learning techniques. This role offers the chance to lead the development of novel methodologies, collaborate with top-tier professionals, and make a significant impact on the future of drug design. You will work in a hybrid environment, contributing to a digital transformation that integrates cutting-edge technology with scientific expertise. If you are passionate about pushing the boundaries of AI in drug discovery, this is an exciting opportunity to drive change and innovation in a collaborative setting.

Benefits

Comprehensive health and welfare benefits

Support for international relocation

Access to diverse chemical and biological data

Opportunities for scientific publishing

Collaborative scientific environment

Qualifications

• 5+ years of postdoctoral experience in AI/ML.
• Proven track record in developing modern AI methods.
• Strong coding skills in Python and relevant ML frameworks.

Responsibilities

• Develop advanced AI/ML methodologies for molecular generation.
• Design scalable computational pipelines for broader teams.
• Collaborate with computational experts to extend capabilities.

Skills

Machine Learning

Artificial Intelligence

Computational Chemistry

Cheminformatics

Python

PyTorch

TensorFlow

JAX

Education

Ph.D. in Machine Learning or related field

Tools

RDKit

Job description

Lead AI Scientist – Small Molecule Discovery

Cambridge, United Kingdom (Hybrid)

Job Description

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

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

This is a full-time position based in Cambridge, UK. In this position, you will report to the Head of Computational Design based in Espoo, Finland.

What we offer

At Orion, your work directly contributes to improving the lives of patients worldwide. We provide:

• 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.

At Orion, your work creates true impact and well-being for our customers, patients, and society at large. Our culture of friendliness, respect, mutual appreciation, and diversity creates a safe working environment where you can strive for excellence. We offer a wealth of career paths and development opportunities that support the development of innovative solutions and improving the quality of life.

Please visit our website for more information about our values and Orion as an employer: https://www.orion.fi/en/careers/orion-as-an-employer/.

To succeed in this role, we expect you to have:

• 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.

#LI-ORION

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.

Locations: The Bennett building B930 Babraham Research Campus, Cambridge, CB22 3AT, GB (Hybrid)