Pedro J. Buigues

PhD in Computational Biophysics. Biotechnologist by degree. CompChem, Machine Learning, Bioinformatics...everything with a pinch of Data Analysis.⌨️🖱️🖥️📊

[Pedro J. Buigues @pedrojuanbj]

In case you are not here but still want to check out the poster you can find it here:
https://t.co/jOcCOcPIxH

[Pedro J. Buigues @pedrojuanbj]

Hey! 👋
I'm at the #CCPBioSim2025 conference in Southampton!
If you are here and interested in machine learning interatomic potentials (MLIPs) and transfer learning approaches to leverage foundational models (as GNNs) for producing molecular dynamics drop by poster num. 54! 😁

[Pedro J. Buigues @pedrojuanbj]

Future publication and a run-through of the approach are coming! Keep on the lookout!

[Pedro J. Buigues @pedrojuanbj]

Hello Everyone!👋 It's been a while!
I've been working on our new approach "Franken" to leverage pre-trained GNN models through random Fourier features and make use of the learned representation to train data-efficient MLIPs.
Here's the preprint: https://t.co/WnO0JZXcXw

[CSML IIT Lab @PontilGroup]

🔬 Fine-tuning Foundation Models for Molecular Dynamics: A Data-Efficient Approach with Random Features
✍️ @pie_novelli, @LuigiBonati, @pedrojuanbj, G. Meanti, @lrntzrsc, @GroupParrinello, @MPontil
📅ML4PS Workshop, Dec 15.

[CSML IIT Lab @PontilGroup]

🚨Postdoc Opportunity in Scientific Machine Learning 🚨

Join us in designing cutting-edge learning algorithms for simulating physical systems! Focus on ML for dynamical systems. @ELLISforEurope @IITalk
Details: https://t.co/7RryN0IXBz 🌟 #postdocposition #postdoc

[Pedro J. Buigues @pedrojuanbj]

@IQCCUdG @GuillemCasaF @silviaosu @udgdoctorat @UdGRecerca @gentudg @TCBioSys Congrats @GuillemCasaF !!! 🎉🎉🎉🎉 Best of luck on your next endeavors and hope we come across each other soon!

[Dr Meming @Dr_Meming]

🫥

[Pablo J. Martin-Correa @pablojmartinco]

Finally put my poster up on the #FENS2024 !!!! It was an intense afternoon talking with a ton of colleagues and friends. In the end #EM seems to be interesting.
Thanks for coming by 🫰. Next time will be in form of a publicación for sure 😌 @FENSorg

[Luigi Bonati @LuigiBonati]

Excited to share my 1st independent preprint on data-efficient #ML potentials for catalytic & chemical reactions with @perego98💥

➡️Uniformly accurate reactive MLPs with ~1k DFT calculations

How❓Enhanced sampling + on-the-fly selection+ GNNs

https://t.co/fOopkgVWBb

Short📜⤵️

[Timothée Devergne @TDevergne]

I am happy to share our new preprint with @vkostic30 @GroupParrinello and @MPontil .
We introduce a method based on the infinitesimal generator to learn dynamics from biased data.
https://t.co/wFIacvqdvJ

[Parrinello Group @GroupParrinello]

A team from @IITalk composed of @LuigiBonati @pedrojuanbj and Simone (@GroupParrinello) + @pie_novelli, Riccardo and @MPontil (CSML) took second place in the @OpenCatalyst competition at #Neurips23! Congratulations to all!

[Pedro J. Buigues @pedrojuanbj]

We learnt a lot from this challenge!! Proud of our team @IITalk. Next year winners for sure 🤞🏻🤞🏻!! Hahahaha @OpenCatalyst #OC2023

[Pietro Novelli @pie_novelli]

Heya, our team from @IITalk got the second place in this year’s @OpenCatalyst challenge!

[Massimo @Rainmaker1973]

Dr. David L. Goodstein’s «States of Matter», a book published in January 1985, has a very remarkable opening passage.

[read more: https://t.co/blRzxDg4FN]
[book: https://t.co/aO2OkpLmXk]

[Venkat Kapil @venkatkapil24]

RTs please ! 📢 I have a fully funded #phdposition (UK students) at @ucl @tyc_london ➡️
https://t.co/n4S59dB53J

on phase behaviours of nanoscale materials. Interested in #Quantum, statistical mechanics, #ML and excited to team up with my collaborators @ChemCambridge ?

[Luigi Bonati @LuigiBonati]

Check out this CECAM workshop about machine learning + enhanced sampling + nuclear quantum effects! I am looking forward to learn something new!

[Julien Michel is also on Mastodon @julienmich80]

PDRA vacancy in my group @EdinburghChem ''Developing Molecular Dynamics Simulations protocols with Machine Learning Potentials'' More information available at https://t.co/Tbpc8PGhXd

[Pedro J. Buigues @pedrojuanbj]

@gervasiolab @albertobors @cecamEvents Congratulations 👏🎉!!!! @albertobors