Samuel Del Fré, PhD

postdoc at PhLAM lab #compchem #ML #MD #DFT

[Adam Lahouari @AdamLahouari]

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!
📄 https://t.co/CDGfH3ev1T
🗄️ https://t.co/CHAqRvXHZC
#CompChem #MLIP #MachineLearning

[Samuel Del Fré, PhD @SamuelDelFre]

💡 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)

https://t.co/xBnrga23pQ

[Samuel Del Fré, PhD @SamuelDelFre]

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

[Samuel Del Fré, PhD @SamuelDelFre]

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

[Samuel Del Fré, PhD @SamuelDelFre]

🎉📣 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

[Samuel Del Fré, PhD @SamuelDelFre]

@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

[Samuel Del Fré, PhD @SamuelDelFre]

🔭🌌 Check out our new paper on the experimental and theoretical analysis of the rotational and translational energy distributions of photodesorbed CO from CO ice 👉🏻 https://t.co/0DrSwoRTG6

[Samuel Del Fré, PhD @SamuelDelFre]

@Phlam_Labo @univ_lille @Sorbonne_Univ_ @CNRS_HdF @gradSCPLille @arivero3122

[Adam Lahouari @AdamLahouari]

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

[Samuel Del Fré, PhD @SamuelDelFre]

Moving up to rank 9677. rising like my electricity bill. #kaggle - https://t.co/MmJRXBT7kO

[Université de Lille @univ_lille]

#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 👇

[Florent Barbault @BarbaultFlorent]

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

[Ecole Graduée SMRE @ED_SMRE]

@ToubinC @SamuelDelFre @Phlam_Labo @gradSCPLille @univ_lille @FR2030_ULille @CNRS_HdF @CNRS Congratulations Dr. @SamuelDelFre ! 🥳🎓

[Samuel Del Fré, PhD @SamuelDelFre]

Very nice piece of work 🤟🏻 take a look 👇🏻👇🏻👇🏻

[Gilberto Alou @gilberto_alou]

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

[The Nobel Prize @NobelPrize]

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.”

[Adam Lahouari @AdamLahouari]

It’s done! I’m officially a doctor

[Samuel Del Fré, PhD @SamuelDelFre]

@ToubinC @Phlam_Labo @ED_SMRE @gradSCPLille @univ_lille @FR2030_ULille @CNRS_HdF @CNRS Thank you Céline !! 🥳

[Toubin Celine @ToubinC]

Congratulations @SamuelDelFre for your great PhD Defense !! @Phlam_Labo @ED_SMRE @gradSCPLille @univ_lille @FR2030_ULille @CNRS_HdF @CNRS