PhD position on Machine Learning for Molecular Modelling and Simulation within Data Science

Deadline: 25.10.2023

Norwegian University of Life Sciences

NMBU will contribute to securing the future of life through outstanding research, education, communication and innovation. We have the country's most satisfied university students, who receive research-based education in a unique student environment. Our graduates gain a high level of competence in interdisciplinary collaboration and are popular in the labor market. NMBU has internationally leading research environments in several subjects. Together with our partners in society and business, we contribute to solving some of the biggest societal challenges of our time.

We focus on innovation, communication and entrepreneurship because we believe these challenges are best solved with joint efforts. We believe that a good working environment is characterized by diversity.If necessary, workplace adaptations will be made for persons with disabilities. More information about NMBU is available at www.nmbu.no/en

About The Faculty of Science and Technology

The Faculty of Science and Technology (REALTEK) develops research-based knowledge and educates civil engineers and lecturers needed to reach the UN's sustainability goals. We have approximately 150 employees, 70 PhD students and soon 1500 students. The education and research at REALTEK cover a broad spectrum of disciplines.

This includes data science, mechanics and process engineering, robotics, construction and architecture, industrial economics, environmental physics and renewable energy, geomatics, water and environmental engineering, applied mathematics as well as secondary school teacher education in natural sciences and use of natural resources such as in agriculture, forestry and aquaculture. The workplace is in Ås, 30 km from Oslo.

What is it really like to work at the Faculty of Science and Technology (REALTEK) at NMBU?

 - Guided tour of the Faculty of Science and Technology on Vimeo

Do you have an engineering or computing oriented Master degree?

About the position

Are you interested in modelling industry-relevant liquid systems, deploying machine-learning methods to improve the accuracy and reliability of molecular simulation technology? Do you have an engineering or computing oriented Master degree, and an interest in working toward a doctorate? Then we can offer you an opportunity for doctoral studies.

The Faculty of Science and Technology (REALTEK) at the Norwegian University of Life Sciences (NMBU) invites applications for a full-time doctoral candidate position related to molecular modelling and machine learning. The position is for a period of 3 years, or up to 4 years if teaching and other work duties are agreed.

The proposed PhD research will evaluate how modern machine learning such as cellular neural networks can be used to improve molecular models. This doctoral position will be associated with the Material Theory and Informatics, group at REALTEK. Additional collaboration is foreseen with Simula and process/molecular engineering research groups at RPTU Kaiserslautern, TU Berlin, and Imperial College London.

Main tasks

The successful candidate is expected to enter a plan for the progress of the work toward a PhD degree during the first months of the appointment, with a view to completing a doctorate within the PhD scholarship period. According to our internal preliminary research plan, subject to further discussion and revision in due course, overall, 36 months’ time will be spent on the research activity; thereof, six months are planned for each of the following tasks:

  • Familiarization with the methodology and the state of the art.Cellular neural network surrogate model of thermodynamic and configurational properties.
  • Multicriteria optimization of pair potentials over high-dimensional objective spaces.
  • Methodology implementation and assessment for machine learning pair potentials.
  • Data integration and force field development for water and aqueous solutions of vanadium.
  • Integration and documentation of results, critical discussion, and overarching perspective.

The preliminary research plan (titled “Machine learning for quantitatively reliable and explainable-AI-ready molecular modelling of liquids”) is available from martin.thomas.horsch@nmbu.no upon request.


Required qualifications

  • Master or equivalent diploma or other degree related to data science, chemical/mechanical engineering, computer science, computational chemistry, physics, or applied mathematics. Foreign degrees must correspond with the admission criteria for the PhD program. Candidates submitting MSs thesis within 30. October 2023 may be considered. 
  • Strong fundamentals in statistical mechanics and/or thermodynamics demonstrated by a transcript of courses or through research experience.
  • Programming competency demonstrated either by a transcript from the course of studies or in another way.
  • Proficiency in both written and oral English in correspondence with the admission criteria for the PhD program. 
  • Personal suitability and motivation for the position. 

Desired competencies (good to have, but can also be acquired on the job):

  • Experience using methods/models in molecular simulation, in particular for applications related to chemistry, liquids, or process technology.
  • Advanced programming competency, including a compiled language, i.e. Fortran, or C++,.
  • Experience with HPC environments and architectures.
  • Experience in density functional theory modeling, preferably in plane-wave codes, such as VASP.
  • Experience or coursework in using machine learning methods
  • Teaching experience and interest in contributing to teaching within data science (extending contract duration from three to four years).

Industry experience is a plus. If you do not know Norwegian or another Scandinavian language, you will be encouraged and supported at learning Norwegian since it is the working language at NMBU.

The applicant must document expertise and interest in the research subject.

The successful applicant must meet the conditions defined for admission to a PhD programme at NMBU. For more detailed information on the admission criteria please see the PhD Regulations and the relevant PhD programme description.

Remuneration and further information

We offer: 

  • Salary 532 200 per annum. For exceptionally well qualified candidates a higher salary may be considered.
  • Government pay scale position code 1017 PhD Research Fellow 

Formal regulations 

The appointment is to be made in accordance with Regulations on terms of employment for positions such as postdoctoral fellow, Phd candidate, research assistant and specialist candidate and Regulations concerning the degrees of Philosophiae Doctor (PhD) at the Norwegian University of Life Science (NMBU)

The engagement is to be made in accordance with the regulations in force concerning State Employees and Civil Servants, and the acts relating to Control of the Export of Strategic Goods, Services and Technology. Candidates who by assessment of the application and attachment are seen to conflict with the criteria in the latter law will be prohibited from recruitment to NMBU. 

For further information, you can contact:

Information for PhD applicants and general Information to applicants


To apply online for this vacancy, please click on the 'Apply for this job' button above. This will route you to the University's Web Recruitment System, where you will need to register an account (if you have not already) and log in before completing the online application form.

Application deadline 25th October 2023.

Please note that all documents should be in English or a Scandinavian language. 

By applying the candidate confirms that information and documentation submitted via the job application can also be used by NMBU in a possible admission process to the PhD program. 

Interviews with the best qualified candidates will be arranged. Applicants invited for an interview are expected to present original diplomas and certificates. 

The application must include: 

  • Motivation letter (maximum 1 page) 
  • CV, including a list of scientific publications if you have any. Do not attach any publications in PDF format – it is enough to list them. You are not expected to have any previous publications, but if you do, mention them in your CV with full bibliographical information.
  • Certified copies of academic diplomas and certificates. (i.e. Di-ploma, transcript. Diploma supplement for both bachelor and master). Diplomas, transcripts and diploma supplements that are not in Norwegian or English must be uploaded in the original language. An English translation of these documents must also be attached. 
  • Applicants from universities outside Norway are kindly requested to send a diploma supplement, or a similar document, which describes in detail the study program and grading system.
  • Documentation of proficiency in written and oral English in accordance with NMBU PhD regulation section 5-2 (3). Do not take an expensive language exam just for this – we can of course also assess your language competency at interview stage if needed.
  • Names and contact details for two references 
  • Additional relevant documentation of professional knowledge (for example, list of scientific works). If it is difficult to judge the applicant’s contribution for publications with multiple authors, a short description of the applicant’s contribution must be included. 
  • Names and contact details for two references.

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