Villeneuve-d'Ascq, France
Joined September 2022
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Samuel Del Fré, PhD retweeted
Excited to share MolCryst-MLIPs — an open database of fine-tuned MLIPs for molecular crystals 🔬
9 validated potentials + full DFT datasets. More systems coming soon!
📄 arxiv.org/abs/2604.13897
🗄️ github.com/adamlaho/MolCryst
#CompChem #MLIP #MachineLearning
💡 New preprint out!
Scaling gas–surface simulations from AIMD to 100k+ trajectories with MLIP.
Efficient sampling + active learning → compact datasets, near ab initio accuracy, detailed scattering physics (energy transfer, rotation, scattering regimes)
arxiv.org/abs/2603.18864
New preprint out! 📢
Unsupervised ML workflow combining SOAP, autoencoder NNs, UMAP, and HDBSCAN for defect detection in irradiated metals (Ni, FeNiCr, Zr).
🔗 arxiv.org/abs/2510.24523
#ML #MaterialsScience #DefectDetection
Presented my work at Institut Chevreul on how machine and deep learning advance molecular simulations — from interstellar ices to irradiated metals, from photon-induced desorption to defect detection, bridging astrochemistry and materials science.
#AI #MachineLearning #compchem
🎉📣 New paper out! We present a deep-potential ML model enabling large-scale, faster molecular dynamics of CO ice to probe photodesorption and energy transfer (rotation/translation/vibration).
doi.org/10.1063/5.0285103
#MolecularDynamics #Astrochemistry
🔭🌌 Check out our new paper on the experimental and theoretical analysis of the rotational and translational energy distributions of photodesorbed CO from CO ice 👉🏻 pubs.aip.org/aip/jcp/article…
🚀 New preprint: ML potential simulates CO vibration in ice up to v≈40, reproduces desorption from clusters, reveals tight translational↔rotational energy coupling, with 1500× speed-up @arivero3122 @Phlam_Labo @RechercheUlille
arxiv.org/abs/2506.10882
#astrochemistry #compchem
Samuel Del Fré, PhD retweeted
Excited to launch our first machine learning workshop at @nyuniversity with @PhilippHoellmer!
We’re introducing the fundamentals of to students across departments.
The first session has just begun!
#compchem
Moving up to rank 9677. rising like my electricity bill. #kaggle - kaggle.com/competitions/tita…
Samuel Del Fré, PhD retweeted
#Budget2025 Universités en danger ✊
Beaucoup de monde sur le perron du siège de l’université pour la conférence de presse organisée par le président Régis Bordet en cette journée de fermeture exceptionnelle.
🤝 @lillefrance
A DEROULER 👇 – at Lille, France
ALT Le président de l'université Régis Bordet avec Arnaud Deslandes, 1er Adjoint de la Ville de Lille, sur le perron du siège de l'Université de Lille
Samuel Del Fré, PhD retweeted
Very proud of my Phd student Laurine Vasseur @Laurine_Vas who did a very nice presentation at the #CECAM at LBT Laboratory. Great job. @ItodysC @univ_paris_cite @ITODYS_lab – at Paris, France
Very nice piece of work 🤟🏻 take a look 👇🏻👇🏻👇🏻
Happy to share my first scientific article in @JPhysChem, providing new insights into the catalytic oxidation of NO to NO2 at ambient temperatures on oxygen-functionalized graphite! Check it out here 👉 pubs.acs.org/doi/full/10.102… @Phlam_Labo @labexcappa@CNRS_HdF @univ_lille@ED_SMRE
Samuel Del Fré, PhD retweeted
BREAKING NEWS
The Royal Swedish Academy of Sciences has decided to award the 2024 #NobelPrize in Physics to John J. Hopfield and Geoffrey E. Hinton “for foundational discoveries and inventions that enable machine learning with artificial neural networks.”
Samuel Del Fré, PhD retweeted
Congratulations @SamuelDelFre for your great PhD Defense !! @Phlam_Labo @ED_SMRE @gradSCPLille @univ_lille @FR2030_ULille @CNRS_HdF @CNRS
Samuel Del Fré, PhD retweeted
I would like to thank @TheMoSiA_RFCT for this enriching week in Rouen! It was really great to discuss with peers from the #compchem community 🤝
