Loïc Dumortier

Computational chemist and physicist at the German Aerospace Center (DLR), working on machine learning for molecular simulation, reactive force fields, and quantum computing in chemistry.

My peer-reviewed publications and my PhD thesis. If a paper is missing or you would like a copy of something, feel free to get in touch.

2025

Model-Informed Training Data Curation for Reactive All-Atom Potentials

Loïc Dumortier

Ghent University, 2025 PhD thesis Defended 20 June 2025

PDF Record

BibTeX 
@phdthesis{dumortier2025thesis,
  author = {Loïc Dumortier},
  title  = {Model-Informed Training Data Curation for Reactive All-Atom Potentials},
  school = {Ghent University},
  year   = {2025},
  url    = {https://biblio.ugent.be/publication/01K5X8ZHSY4J1BXBREV8S66FSG}
}

2024

Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina

Loïc Dumortier, Céline Chizallet, Benoit Creton, Theodorus de Bruin, Toon Verstraelen

Journal of Chemical Theory and Computation, 2024 Journal article

DOI arXiv

BibTeX 
@article{dumortier2024managing,
  author  = {Loïc Dumortier and Céline Chizallet and Benoit Creton and Theodorus de Bruin and Toon Verstraelen},
  title   = {Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina},
  journal = {Journal of Chemical Theory and Computation},
  year    = {2024},
  doi     = {10.1021/acs.jctc.3c01009},
  eprint  = {2404.14338},
  archivePrefix = {arXiv}
}

2020

From Ionic Surfactants to Nafion through Convolutional Neural Networks

Loïc Dumortier, Stefano Mossa

The Journal of Physical Chemistry B, 2020 Journal article

DOI

BibTeX 
@article{dumortier2020ionic,
  author  = {Loïc Dumortier and Stefano Mossa},
  title   = {From Ionic Surfactants to Nafion through Convolutional Neural Networks},
  journal = {The Journal of Physical Chemistry B},
  year    = {2020},
  doi     = {10.1021/acs.jpcb.0c06172}
}