The advent of modern artificial intelligence (AI) tools is accelerating scientific progress by streamlining research procedures across disciplines. Particularly, the release of ChatGPT showed the potential of large language models (LLM) to create detailed instructions based on textual prompts.
Molecular simulations have the potential to greatly benefit from the use of LLM agents. They belong to physics-based simulations that model systems at an atomic scale and they are used to gain insight into small scale processes in the natural sciences, which are often impossible to observe experimentally.

The goal of this project is to develop an LLM agent that uses natural language descriptions as input to: 1) generate code providing instructions for molecular simulations; 2) execute the simulations; 3) perform post-processing of the corresponding results. This postdoc position will be the core of a small development team that includes direct support from two PIs and collaboration with an AI expert employed by the university. The postdoc is expected to develop strategies for training data generation and augmentation, and to develop an agent that utilizes an LLM as its core component.

Organization
Founded in 1614, the University of Groningen enjoys an excellent international reputation as a dynamic and innovative institution of higher education offering high-quality teaching and research. Flexible study programs and academic career opportunities in a wide variety of disciplines encourage the 34,000 students and researchers alike to develop their own individual talents. As one of the best research institutions in Europe, the University of Groningen has joined forces with other top universities and networks worldwide to become a truly global center of knowledge, situated in the vibrant city of Groningen in the north of The Netherlands.

The successful candidate for this position will have the following qualifications/qualities

- A PhD degree in computational molecular sciences.
- Advanced knowledge of molecular dynamics simulations.
- Knowledge of quantum chemistry simulations.
- Knowledge of machine learning principles and experience with AI-driven research.
- Advanced programming skills and experience with scientific software development.
- Excellent knowledge of written and spoken English.
- Excellent communication skills, especially for collaborating with others.
- Enthusiasm and initiative to perform creative research in an interdisciplinary setting.

Fixed-term contract: 24 months.

The University of Groningen offers, in accordance with the Collective Labour Agreement for Dutch Universities

- A salary of € 4,020 gross per month (scale 10, step 4) in the first year to a maximum of € 4,340 gross per month (scale 10, step 6) (salary scale Dutch Universities), based on a full-time position (1.0 FTE), depending on relevant work experience after attaining a PhD.
- A gross holiday allowance of 8%.
- A gross 8.3% year-end bonus.
- A personal budget of € 1,000 per year for additional training and career activities.
- A position for a period of 2 years.

Robert Pollice
r.pollice@rug.nl