Experience

IMEC, Belgium | 2026 – Present

IMPACT: Developing high-throughput computational methods based on MM/GBSA to calculate protein–ligand binding affinities for structure-based drug discovery.
XTCO: Low-level profiling and characterization of LLM workloads on GPUs to improve analytical performance models for memory-centric hardware design.

VITO, Belgium | 2020 – 2026

HPC Platform: Setting up and maintaining an on-premise, GPU computing cluster with a focus on data science and machine learning applications.
GeoBERTje: Developing a domain-specific large language model based on transformers to classify lithologies from Dutch borehole text descriptions.
CTS Framework: Contributing to the development of a real-time framework using machine learning pipelines for the characterization and sorting of waste streams.
Vivaldy: Contributing to the development, validation, and monitoring of deep neural networks for medical image analysis, ensuring reliability of AI systems.
Training and Tutorials: Delivering internal training sessions to researchers.

University of Antwerp, Belgium | 2019 – 2020

Conducting research on 2D material membranes through the implementation of molecular dynamics simulations based on machine learning techniques GitHub .
Implementing a basic Python tool to simplify the development and validation of neural network potentials.

University of Antwerp | 2015 – 2019

Performing molecular dynamics simulations of graphene-based membranes targeting applications in water nanofiltration.

Education

PhD, Computational Condensed Matter Physics
University of Antwerp, Belgium | 2015 – 2019
Thesis: Graphene-based Membranes and Nanoconfined Water: Molecular Dynamics Simulation Study
MSc, Quantum Computing Physics
Sharif University of Technology, Iran | 2008 – 2011
Thesis: Quantum Walk Application in Search Algorithms
BSc, Physics
Guilan University, Iran | 2004 - 2008
Thesis: Binding Energy and Excitonic States in Double Quantum Wells GaAs-AlGaAs in Homogeneous Magnetic Field

Classification of Geological Borehole Descriptions Using a Domain-Adapted Large Language Model, Applied Computing and Geosciences, impact factor 2.6 (2025)
DOI: 10.1016/j.acags.2025.100229
Insights into Water Permeation through hBN Nanocapillaries by Ab Initio Machine Learning Molecular Dynamics Simulations, Journal of Physical Chemistry Letters, impact factor 6.5 (2020)
DOI: 10.1021/acs.jpclett.0c01739
Electrically Controlled Water Permeation through Graphene Oxide Membranes, Nature, impact factor 42.8 (2018)
DOI: 10.1038/s41586-018-0292-y
Dependence of the Shape of Graphene Nanobubbles on Trapped Substance, Nature Communications, impact factor 14.7 (2017)
DOI: 10.1038/ncomms15844
For a complete list of my publications, please visit my Google Scholar
ORCID: 0000-0002-9191-8145

GPU-Accelerated Computing with Python 3 and CUDA
Niels Cautaerts | Hossein Ghorbanfekr, Packt Publishing, 2026
ISBN: 978-1803248103

Pantea: A Python tool for ML-based interatomic potentials based on JAX.
LinearMD: A linear-scaling molecular dynamics simulation code built from scratch.
NNP: A C++ implementation of neural network potentials (NNP) for MD simulations.
GPUtop: A customized command-line tool for monitoring GPU utilization.

Python4HPC, Advanced Python, HPC Cluster Introduction, and GPU-Computing in Python