Samuel Del Fré, PhD
@SamuelDelFre
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postdoc at PhLAM lab #compchem #ML #MD #DFT
Villeneuve-d'Ascq, France
Joined September 2022
New preprint out! 📢 Unsupervised ML workflow combining SOAP, autoencoder NNs, UMAP, and HDBSCAN for defect detection in irradiated metals (Ni, FeNiCr, Zr). 🔗 https://t.co/oDKRsyN5Cg
#ML #MaterialsScience #DefectDetection
arxiv.org
Neutron irradiation produces, within a few picoseconds, displacement cascades that are sequences of atomic collisions generating point and extended defects which subsequently affects the long-term...
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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
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Thrilled to share our new pre-print! We introduce AMLP — an Automated Machine Learning Potential Pipeline that helps you build your own ML interatomic potentials with ease. arXiv: https://t.co/bHlZaWnHKX Repo: https://t.co/bxvFrDn2VD Go check it out! #compchem #machinelearning
github.com
AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, VASP, and CP2K, with LLM agents for code selection and ASE-b...
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🎉📣 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). https://t.co/5Rwa8hJGJX
#MolecularDynamics #Astrochemistry
pubs.aip.org
We present a new deep learning-based machine learning potential (MLP) for molecular dynamics simulations of solid carbon monoxide (CO), capable of accurately de
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@Phlam_Labo @univ_lille @Sorbonne_Univ_ @CNRS_HdF @gradSCPLille @arivero3122 🚀 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
https://t.co/tpeBHiSf1P
#astrochemistry #compchem
arxiv.org
We present a new deep learning-based machine learning potential (MLP) for molecular dynamics simulations of solid carbon monoxide (CO), capable of accurately describing CO vibrations both in the...
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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
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Moving up to rank 9677. rising like my electricity bill. #kaggle -
kaggle.com
Start here! Predict survival on the Titanic and get familiar with ML basics
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#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 👇
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This work builds on our investigation published recently in PRL 👇🏻👇🏻 ( https://t.co/ptNCY80MuB)
journals.aps.org
Molecular ``kicks'' induced by ultraviolet light are predicted to cause carbon monoxide molecules to be released from the icy layers that cover cosmic dust.
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🔭🌌 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
This study investigates the translational and rovibrational energy of vacuum-ultraviolet (VUV) photodesorbed CO molecules from a CO polycrystalline ice (15 K) a
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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
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@ToubinC @SamuelDelFre @Phlam_Labo @gradSCPLille @univ_lille @FR2030_ULille @CNRS_HdF @CNRS Congratulations Dr. @SamuelDelFre ! 🥳🎓
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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 👉 https://t.co/6cCYDQxojX
@Phlam_Labo @labexcappa@CNRS_HdF @univ_lille@ED_SMRE
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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.”
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Congratulations @SamuelDelFre for your great PhD Defense !! @Phlam_Labo @ED_SMRE @gradSCPLille @univ_lille @FR2030_ULille @CNRS_HdF @CNRS
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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 🤝
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It's now the poster session at #RCTF2024 . @Laurine_Vas explains how the plague evades to immune system. Good work Laurine @ItodysC @ITODYS_lab @univ_paris_cite @AgenceRecherche
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