Category: blog
| Authors: |
Brent Motmans, Digvijay Ghogare, Thijs G.I. van Wijk, Joren Van Herck, Saba Heidarian, Pieter De Meyer, Berend Smit, An Hardy, and Danny E. P. Vanpoucke |
| Journal: |
Chem. Mater XX, YYY (2026) |
| doi: |
ZZ |
| IF(2025): |
7.1 |
| export: |
bibtex |
| pdf: |
<ChemMater_XX> <ArXiv> |
 |
| Graphical Abstract: A machine learning approach to predict the hydrodynamic diameter of Cu Nanoparticles using a small data approach. |
Copper nanoparticles (Cu NPs) have a broad applicability, yet their synthesis is sensitive to subtle changes in reaction parameters. This sensitivity, combined with the time- and resource-intensive nature of experimental optimization, poses a major challenge in achieving reproducible and size-controlled synthesis. While Machine Learning (ML) shows promise in materials research, its application is often limited by scarcity of large high-quality experimental data sets. This study explores ML to predict the DLS-derived hydrodynamic diameter of Cu NPs from microwave-assisted polyol synthesis using a small data set of 25 in-house performed syntheses. Latin Hypercube Sampling is used to efficiently cover the parameter space while creating the experimental data set. Ensemble regression models successfully predict hydrodynamic diameters with good predictive performance given the limited dataset. Since quantitative regression requires a unique DLS-derived hydrodynamic diameter, the regression model is restricted to mono-modal DLS distributions, while a complementary classification model identifies synthesis conditions for which quantitative prediction is applicable. Using equivalent out-of-sample validation (OOB and LOOCV), the ML and DoE models showed comparable generalization (MAE -= 40.92 and 40.46 nm, respectively). The final ensemble model achieved an R2 of 0.74, an MAE of 23.81 nm, compared to an R2 of 0.60, an MAE of 33.54 nm for the DoE model, while retaining the complete synthesis parameter space, making it better suited for synthesis guidance. Additionally, classification models using both random forests and Large Language Models (LLMs) are evaluated to distinguish between large and small particles. These classification models exhibited only modest predictive performance, indicating that this small dataset is insufficient to fully exploit the capabilities of complex LLMs. Overall, this study demonstrates that carefully curated small data sets, paired with robust classical ML, can effectively support the synthesis of Cu NPs and highlights that for lab-scale studies, complex models like LLMs may offer limited benefits. The validation experiments further indicate the potential of ML guided synthesis to improve the efficiency of experimental optimization and reduce resource consumption.
Permanent link to this article: https://dannyvanpoucke.be/2026-paper_cunp_mlbrent-en/
-
Filed under blog
-
July 9, 2026
We are excited to announce that Eleonora Thomas (GIMli project) has been selected as one of the finalists for the EUTalentOn 2026.
This September, in Brest, France, Eleonora is one of the 100 researchers who will work in multidisciplinary teams on challenges aligned with the five EU Mission Areas. Her materiomics background has inspired her to explore sustainability solutions, while her current PhD in the QuATOMs group continues to shape her scientific journey. Growing up in Curaçao has given her a deep appreciation for the ocean, and forms the core behind her motivation to protect our marine ecosystems. She is looking forward to collaborating with other motivated young researchers from across Europe, and contributing to the Restore Our Ocean and Waters mission!
The entire QuATOMs team is proud of her accomplishment, and will be rooting for her in September. Stay tunned for updates.
Permanent link to this article: https://dannyvanpoucke.be/et_talenton2026_1/
-
Filed under blog
-
May 27, 2026
On Wednesday May 27th, there was the annual conference of the Belgian Physical Society. As usual a good place to see what is happening in the belgian physics scene. Also the QuATOMs group was present, with posters on diamond growth (Emerick Guillaume), the GeV color center (Aylin Melan), and a talk on diamond color centers (myself).
BPS 2026 group picture.
Permanent link to this article: https://dannyvanpoucke.be/bps-conference-2026/
It is a yearly habbit, the Hasselt diamond conference with the cryptic name SBDD. It stands for “Surface and Bulk Defects in Diamond”, though few remember as the accronym has been in common use for quite a while. This year, we celebrated the thirtied edition, or XXX using roman numerals. A celebratory edition which was filled with some special events, such as the XXX session (of course that was a fun group quize about the conference, what else did you think?), a caricaturist, a claw machine with SBDD goodies, a photobooth and a scientific poster/image competition. Indeed, the diamond community is a true scientific family when at SBDD.
SBDD XXX conference. Top left: Aylin Melan, Eleonora Thomas and Thijs van Wijk with the group poster. Top right: SBDD XXX poster prize winners. Bottom left: Caricature of Danny Vanpoucke on a beer coaster. Bottom right: Aylin with her prize winning poster.
QuATOMs was present with no less than 3 posters, and this year there was also good company from other theoretical contributors. We presented posters focussing on group-IV defects in diamond as well as our ambitions for the future. There was a huge number of posters (>170), with a lot of interest in modeling of defects. Any conference with poster sessions, also has a posterprize competition. This year, I’m happy to share that Aylin Melan won a Brillian poster prize at SBDD for her theoretical poster on GeV color centers, because of her skills at explaining the topic clearly for a broad (experimental) audience, as well as having a very nice poster. Congratulations Aylin!
Permanent link to this article: https://dannyvanpoucke.be/sbdd-xxx/
During the second semester of the academic year 2025-26 the QuATOMs group has the pleasure to welcome no less than 4 Bachelor intern students from Chemistry, and 2 junior master internships from biomedical sciences, in addition to our master materiomics student Bram Makowski, and Pedro Perrout who joined us from Brazil during the first semester. The coming few months, these students will be introduced into the marvellous world of computational research, and perform their first large true research project.
Welcome to all students of this year
- Bram Makowski (Materiomics), who is studying hybrid perovskites using molecular dynamics modelling.
- Pedro Perrout (extern: USP, Brazil), who studied the QM9 database, focussing on creating a chemical inspired fingerprint.
- Deborah Gagliardi (Chemistry, pre-materiomics), who will study H diffusion in diamond by means of molecular dynamics using veloxchem.
- Saba Heidarian (Chemistry, pre-materiomics), who will implement an LS-SVM classifier and study the QM9 dataset, placing her first steps into the world of machine learning.
- Brent Janssens (Chemistry), who will study vibrational spectra of diamond color centers and molecules using quantum chemical calculations .
- Aerts Milan (Chemistry), Jasper Schrijvers (Biomedical), and Lana Vandamme (Biomedical), who will datamine various datasets of molecules to learn more about the fundamental nature of chemical bonding.
Permanent link to this article: https://dannyvanpoucke.be/interships-of-2025-2026/
-
Filed under blog
-
December 13, 2025
| Authors: |
Rani Mary Joy, Miquel Cherta Garrido, Omar J.Y. Harb, Hendrik Jeuris, Rozita Rouzbahani, Jan D’Haen, Stephane Clemmen, Dries Van Thourhout, Danny E.P. Vanpoucke, Paulius Pobedinskas, and Ken Haenen |
| Journal: |
ACS Materials Lett. 8(1), 137-144 (2026) |
| doi: |
10.1021/acsmaterialslett.5c01218 |
| IF(2023): |
8.7 |
| export: |
bibtex |
| pdf: |
<ACSMaterialsLett_8> |
 |
| Graphical Abstract: Experimental observation of SnV zero-phonon-lines in diamond. |
Group IV color centers in diamond are promising single-photon emitters for quantum information processing and networking. Among them, the tin-vacancy (SnV) center stands out due to its long spin coherence times at cryogenic temperatures above 1 K. While SnV centers have been realized using various fabrication routes, their in situ formation via microwave plasma-enhanced chemical vapor deposition (MW PE CVD) remains relatively unexplored. In this study, SnV centers, identified by a zero-phonon line (ZPL) near 620 nm, were synthesized in nanocrystalline diamond and free-standing microcrystalline diamond using tin oxide (SnO2) as a dopant source at substrate temperatures of 750°C and 850°C. Photoluminescence measurements reveal that lowering the substrate temperature enhances both the ZPL intensity and spatial uniformity of SnV centers. These results highlight substrate temperature as a key parameter for controlling SnV incorporation during MW PE CVD growth and provide insights into optimizing fabrication strategies for diamond-based quantum technologies.
Permanent link to this article: https://dannyvanpoucke.be/2025-paper_snvfabrication_ranimjoy-en/
-
Filed under blog
-
July 25, 2025
In light of the ever growing interest in AI and ML within the context of materials research, I’m guest editing a special issue together with Konstantin Klyukin from Auburn University. More information can be found on the flyer below.
(And yes the robot and diamond are AI generated, though it took some effort to get it to have the right number or arms, hold a diamond and look sideways at the same time. 😉
Permanent link to this article: https://dannyvanpoucke.be/special-issue-revolutions-in-the-integration-of-artificial-intelligence-and-machine-learning-in-carbon-based-materials-research/
-
Filed under blog
-
July 20, 2025
With the planned arrival of 2 more PhD students to the group, it is finally time to make work of a group logo. QuATOMs is no longer the small solitary one-man-show, but has grown in the last three years to 5 eager PhDs and already 3 Post-docs have been part of the team.
The green-on-black colorscheme is inspired by the oldschool terminals, while the mage penguin of course combines a reference to Tux as well as the sometimes magical nature of computational materials research.
Permanent link to this article: https://dannyvanpoucke.be/quatoms-group-logo/
For the second year in a row, we are organising a summerschool with the master materiomics program, oriented at students in their second or third bachelor chemistry or physics. Within this summerschool the students are introduced into the various topics which play an important role in materials research. Today, as part of the quantum pillar, I had the pleasure to introduce the students into the world of computational research, with a focus on the application for quantum mechanical modelling. We learned for example, that it is practically impossible to store the wavefunction of a simple small molecule like benzene, it would require more great deal more than a mole of galaxies in mass to store it. With Density Functional Theory on the other hand, you can easily investigate it on a modern day laptop, as you only need the electron density.
Materiomics summerschool of 2025.
Permanent link to this article: https://dannyvanpoucke.be/summerschool-materiomics/
-
Filed under blog
-
June 27, 2025
Latex is one of the nicest tools for formatting documents, but also a rabbit hole when you want to get that one small feature to your liking. Many PhD students discover how months quickly vanish when trying to create the perfect template…and the situation does not improve with age :-). In a recent bout of rabbit chasing, I decided that I wanted to be able to have syntax highlighting for python available for a course syllabus I’m planning. Early searches looked hopefull as a simple to use package seems to be available for the job (and even suitable for other programing languages): minted. Which is promoted by the tutorial page on overleaf with regard to syntax highlighting. Installation is simple using the MikTex Console.(Though the latter first destroyed itself during an update, losing access to the Qtframework. But Once Miktex was reinstalled, installing minted is trivial.) Unfortunately, WinEdt had an issue which was sufficiently vaguely defined: it could be not installed, incorrectly installed, missing in the path, not accessible without a shell-escape, missing some environment variable…
After some searching (shell-escape switched on, added to the path, installing additional python support packages –>?seriously?) it became clear that the package was not installed entirely correctly. A .py script isn’t sufficient in windows, and an additional cmd script was needed (as well as python installation, which was a bit amazing as we are talking about latex, so there should be no need for python, but apparently minted is a python library, wrapped up for latex). So long story short, if you want to work with minted, you should add a small cmd script to the binary folder of your latex install (after “installing minted” using MikTex) which calls your python installation to execute the python script latexminted.py.
@echo off
"C:\Path\To\Python\Install\python.exe" "C:\Path\To\MikTex\Minted\latexminted.py" %*
Permanent link to this article: https://dannyvanpoucke.be/highlighting-python-in-latex/
