Are you inspired by [how Artificial Intelligence can drive development of new materials]? In this project you will work on [generative Artificial Intelligence for simulation of properties of new materials]. You will develop technology towards the discovery of new materials with direct application in green energy and sustainability.Job Description
The main challenge of the position is to create a methodological framework to build in silico
DNA for materials, where materials are identified by their 'genome' and their properties. To achieve this, we use simulation of materials based on first principle (molecular simulation) and scaled by generative machine learning (ML).
Initially, we aim to validate the approach with compounds from the family of metal organic framework (MOFs). The atomic structure of the MOFs will be distilled into DNA-like strands to form identifiers and accompanied with descriptors that represent the properties of the material. These properties may be relevant to the application of MOFs to varied green hydrogen technologies. We will use MOFs for their versatility and will focus on hydrogen for being a clean, sustainable energy vector that needs to be turn into an alternative green fuel.
You will work embedded in two groups. The group of Data Mining (MCS department) with focus on scientific ML and the group of Materials Simulation and Modelling (APSE department). During your thesis you will contribute to generate the first strands of DNA and you advance the state-of-the-art in both molecular simulation and generative ML. For molecular simulation you will learn the use of the RASPA software (www.iraspa.org
), developed in the group.
You can see more details about this idea in this link (https://www.tue.nl/en/news-and-events/features/cracking-the-dna-code-of-materials
Besides research you will also contribute to education within the department. Apart from supervising BSc and MSc students in their research projects, other assistance in education, e.g. in bachelor, or masters courses is usually limited to around 5% of your contract time.
You can find more information about our research here: https://www.tue.nl/en/research/research-groups/materials-simulation-modelling