ML/AI Scientist – Computational Drug Discovery

Job Description

We are seeking a highly motivated and scientifically driven ML/AI Scientist – Computational Drug Discovery to join our Molecular Prospecting and Modeling Unit. This role is ideal for a researcher with deep expertise in modern ML/AI methods who is passionate about testing, implementing, and integrating state-of-the-art predictive and generative AI approaches in drug discovery. If you are eager to work at the intersection of machine learning and cheminformatics, exploring cutting-edge models and building computational pipelines to support diverse projects, we want to hear from you!

This is a full-time permanent position based in Espoo, Finland.

Your role

As a ML/AI Scientist – Computational Drug Discovery, you will be part of a highly collaborative environment, working closely with cheminformatics, computational chemistry, physics-based modeling, and other ML/AI experts to develop and optimize computational approaches for small molecule discovery. You will report to Heikki Käsnänen, Head of Molecular Prospecting and Modeling. Your role will focus on identifying and applying ML/AI methods from the literature, implementing scalable solutions, and enhancing Orion’s predictive and generative modeling toolboxes. The role will have direct impact on drug discovery decision making in future.

Responsibilities

• Exploring and implementing ML/AI methodologies for predictive modeling, virtual screening, and molecular property predictions.
• Evaluating and testing novel generative chemistry approaches for de novo molecule design.
• Developing, automating and implementing efficient and scalable workflows to integrate ML models into computational drug discovery pipelines.
• Enhancing cheminformatics tools to facilitate data-driven molecular optimization.
• Keeping up to date with advances in ML/AI for drug discovery and collaborating with computational experts to assess their industrial applicability.
• Working with heterogeneous biological and chemical datasets, ensuring efficient data processing pipelines.
• Supporting multiple ongoing projects by deploying and optimizing ML/AI-driven tools.
  
  

What You Can Expect From Us

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

• A collaborative and scientifically stimulating environment with top-tier professionals.
• Opportunities to shape the future of ML/AI-driven drug discovery within Orion.
• Access to cutting-edge technology, data science tools and compute.
• Competitive salary, generous 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 to find further information about our values and Orion as an employer https://www.orion.fi/en/careers/orion-as-an-employer/ .

What are we looking for?

To be a successful ML/AI Scientist – Computational Drug Discovery, we expect you to have:

• MSc or Ph.D. in machine learning, artificial intelligence, cheminformatics, computer science or computational chemistry.
• Track record of delivering ML solutions
• Deep technical expertise in modern ML/AI methods (predictive modeling, generative chemistry, graph neural networks, etc.).
• Strong skills in Python and relevant ML frameworks (e.g., PyTorch, TensorFlow, JAX, RDKit, RAPIDS, Scikit-learn).
• Experience in applying ML/AI methods to chemical and biological data (but deep chemistry or biology expertise is not required).
• A solid understanding of molecular representation techniques (e.g., molecular graphs, fingerprints, SMILES-based approaches).
• Ability to explore, evaluate, and adapt state-of-the-art ML methods from the literature.
• Strong collaboration and communication skills to work effectively within a multidisciplinary team.
• Fluent written and spoken English
  
  

How to apply?

If this opportunity excites you, we encourage you to apply! Please submit your cover letter, CV and link to your GitHub by Sunday, 8 March 2026 and let us know what drives your passion for AI-powered drug discovery. However, we encourage you to submit your application as soon as possible, as we will begin reviewing applications already during the application period.

Approved medical examination which also includes drug testing is required prior to the employment. We will also carry out a security clearance prior to the employment for the selected person.

Your new team

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.

Orion’s pharmaceutical innovations are created within its R&D organization, encompassing non-clinical research, clinical development, formulation development, and medical affairs. Our Medicine Design Department plays a crucial role in drug discovery, from target validation to clinical candidate nomination.

The Molecular Prospecting and Modeling Unit is responsible for defining and planning hit-finding strategies for early-stage drug discovery, tailoring approaches to unique target proteins, and providing computational expertise across Orion R&D. Our work integrates medicinal chemistry, cheminformatics, molecular modeling, structural biology, and AI-driven approaches to support data-driven drug design.

About Us

Orion Pharma is a globally operating Nordic pharmaceutical company – a builder of well-being for over a hundred years.

We’re home to more than 4,000 Orionees around the world, and we’re proud to be known as a responsible employer and a great place to work. At Orion Pharma, people are truly valued and trusted, encouraged to grow, and supported by a culture where every voice is heard. We appreciate each other, strive for excellence, and build the future.

Together we develop, manufacture, and market human and veterinary pharmaceuticals and active pharmaceutical ingredients. Our extensive portfolio includes proprietary and generic medicines as well as consumer health products. The core therapy areas of our pharmaceutical R&D are oncology and pain. Proprietary products developed by Orion Pharma are used to treat cancer, neurological diseases, respiratory diseases, and more.

We offer careers with a clear purpose: empowering people to live their lives to the fullest.