Doctoral Researcher In Machine Learning For Surface Structures

The Department of Chemistry and Materials Science is looking for:

A Doctoral Researcher (PhD student) in Machine Learning for Surface Structures

The Data-driven Atomistic Simulation (DAS) group, led by Prof. Miguel Caro at the Department of Chemistry and Materials Science, Aalto University, is hiring a Doctoral Researcher. In this position, you will work on a project funded by the Research Council of Finland to build a machine learning tool for predicting the atomic structure of surfaces. You will work under the supervision of the project leader, Academy Research Fellow Dr. Ondřej Krejčí, and collaborate with international experts in materials and surface science. Together, you will help advance this key scientific discipline, which directly impacts such important technological and societal topics as semiconductor devices and heterogeneous catalysis for green fuel production. You will be fully integrated within the DAS group, a vibrant and diverse research environment whose core expertise is the development of machine-learning-infused atomistic modeling techniques beyond the state of the art and their application to study important problems in chemistry, physics and materials science. The group has access to state-of-the-art supercomputing facilities (like LUMI) and is very well integrated within the scientific community internationally. More about our activities: . The position is fully funded. Informal inquiries about the position can be directed to Ondřej Krejčí (ondrej.krejci(a)aalto.fi). Please, read the description below in full before directly contacting us by email.

Your role and goals

You will develop data-driven and machine learning workflows for predicting how atoms rearrange on the surface of materials such as metal oxides and semiconductors. Knowledge of the precise atomic structure is important for understanding and predicting electronic and catalytic properties and thus to engineer the material surfaces better for their technological usage. For training the machine learning models, you will generate datasets from electronic structure theory calculations. You will manage large-scale simulations run on world-class supercomputing facilities alongside AI algorithms and data analytics tools. You will also discuss tool development with AI and machine learning experts at Aalto University and share your results with experimental collaborators. The position is part of the Research Council of Finland project Towards Realistic Surface Structures (). A secondment to the group of Prof. Gareth Parkinson at the Technical University of Vienna is planned. In combination with the academic development courses at Aalto University, we will help you grow a competitive and international career profile.

Your experience and ambitions

We welcome candidates with a Master’s degree in (computational) chemistry, physics, or materials science who are curious about applied machine learning in the natural sciences. Prior machine learning or Python experience is a strong bonus, but not a must. We seek colleagues who enjoy coding, scripting and analytics, and are keen to push the boundaries of data-driven materials science and machine learning in atomistic simulations. This project requires creative thinking and programming, as well as technical expertise in materials simulations, machine learning and a broad understanding of surface and material science. We further appreciate willingness to travel, teach and mentor, collaborate and communicate science.

To succeed in this role, you should have:

(Preferred) Experience with any of the following:

Applicants must fulfill the eligibility and admission criteria for Aalto’s Doctoral Programme in Chemical Engineering as specified at

If you feel you are interested and qualified for the position but are concerned about not fulfilling all the criteria, still feel free to apply. Take a look at in Forbes.

What we offer

Aalto’s Department of Chemistry and Materials Science is a leading research environment in Finland for computational chemistry and materials science, with four groups specializing in different branches (Soft Materials Modelling, Computational Chemistry, Inorganic Materials Modelling, and Data-driven Atomistic Simulation).

The fixed term contract is initially for 2 years with a possible 2-year extension after passing the midterm review. During the first 6 months you must apply and receive a right to study in the doctoral programme. Aalto University follows the salary system of Finnish universities. The starting salary for Doctoral Researchers is 3075 € / month (gross). The contract includes Aalto University occupational healthcare benefits.

The position will be filled as soon as a suitable candidate is identified. The starting date for the position is in the Spring 2026, but the exact date can be agreed with the selected candidate. The primary workplace will be the Otaniemi Campus at Aalto University.

Ready to apply?
To apply for the position, please submit your application no later than 8.1.2026 including the attachments mentioned below as one single PDF document in English through the link ’Apply now’ link at the bottom of the web page.

Applications sent via email will not be considered; only submissions through the online recruitment system are accepted.

Questions about the vacancy may be directed via email to Dr. Ondřej Krejčí (firstname.lastname(a)aalto.fi).

About Finland

Finland is a great place for living with or without family – it is a safe, politically stable and well-organized Nordic society. Finland is consistently ranked high in quality of life and was just listed again as the happiest country in the world: . For more information about living in Finland: