Villeneuve-d'Ascq, France
Joined September 2022
- Tweets61
- Following179
- Followers72
- Likes201
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
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
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
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 🤝
Samuel Del Fré, PhD retweeted
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 – at Mont-Saint-Aignan, France
Samuel Del Fré, PhD retweeted
To finish the Workshop, the group photo! Thank you to all participants for these nice days of great science!
#QuantumGrainWorkshop #QuantumGrain #Astrochemistry #CompChem
Samuel Del Fré, PhD retweeted
Today, at the ITODYS @ITODYS_lab @univ_paris_cite doctoral students' conference, Laurine @Laurine_Vas explained how the plague evades the immune system. She wins the prize for best presentation! The @ItodysC CTM team is proud of her. – at Paris, France
Samuel Del Fré, PhD retweeted
The afternoon session started with the talks of Piero Ugliengo, Rafael Martin-Doménech, Samuel del Fre, and Anessa Ahmad!
#QuantumGrainWorkshop #QuantunGrain #Astrochemistry #CompChem
Samuel Del Fré, PhD retweeted
Three reasons why you should hire a French post-doc
— A thread 🧵🥖 🇫🇷 1/n
Samuel Del Fré, PhD retweeted
Currently exploring the new FeNNol library.
This #opensource tool is a game changer for investigating specific metallic interactions with organic ligands in #compchem! It's user-friendly, truly a must-try. Excited to share more on upcoming FeNNol potential soon! 👀
#compchem Latest group preprint:
FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials.
arxiv.org/abs/2405.01491
A new GPU-accelerated #opensource library for building, training and running force-field-enhanced neural network potentials. It provides a flexible and modular system for building hybrid models, allowing to easily combine state-of-the-art embeddings with ML-parameterized physical interaction terms without the need for explicit programming. FeNNol shrinks the performance gap between ML potentials and standard force-fields.
Available at github.com/thomasple/FeNNol
Great work by @Thomas__Ple, @OlivierApp, L. Lagardère @LCT_UMR7616.
Funding @ERC_Research (project EMC2).
Supercomputer time @Genci_fr. #NeuralNetworks #GPU #supercomputing #HPC
Samuel Del Fré, PhD retweeted
Thrilled to share that the article I've worked on as first author, detailing the structure of Yersinia pestis and vitronectin interaction, has been published! 🥳 @BarbaultFlorent @AntonioMonari
pubs.acs.org/doi/10.1021/acs…
Samuel Del Fré, PhD retweeted
I did my first presentation at the #ACSSpring2024 this morning. It was an incredible opportunity to show my final year PhD projects and connect with fellow researchers. Excited for the discussions and collaborations ahead! Thank you @AmerChemSociety ✨️
#compchem #PhD
Samuel Del Fré, PhD retweeted
Happy to share our work in @JChemPhys
combining for the first time, the ab initio molecular dynamics (AIMD) with a global natural orbital functional (GNOF). @Phlam_Labo @univ_lille @TheoChem_EHU @Ikerbasque
pubs.aip.org/aip/jcp/article…
Samuel Del Fré, PhD retweeted
🚀Avancée majeure dans la compréhension de la physicochimie du milieu interstellaire !
Une étude sur la désorption du CO dans
les régions froides co-publiée par des chercheurs du @Phlam_Labo dans @PhysRevLett, @PhysicsMagazine et @physorg_com.
👉phlam.univ-lille.fr/detail-a…...
Samuel Del Fré, PhD retweeted
Thank you @JPhysChem !! If you did not get the time to read it you can find it by clicking on the link bellow 👇👇 @LCT_UMR7616 @Sorbonne_Univ_ #Compchem #Nanomaterial
Check out the debut paper by @AdamLahouari and team! They unravel the Self-Assembled Monolayers formation of alkane thiolates on Ag surfaces & nanoparticles using molecular dynamics simulations. This study holds implications for advancing new materials.
go.acs.org/7UD
