I am very excited to announce that our latest work "Thermodynamics-informed Graph Neural Networks" has been accepted for publication in IEEE Transactions on Artificial Intelligence! #IEEE🎉​​😄​. In this work we present a deep learning simulator for dissipative dynamical systems.

#deeplearning #machinelearning #thermodynamics #physics #simulation #polymers #colloids #computationalphysics #AI #coarsegraining #materials.

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📝 Read the preprint: 💻 Explore the code:

We provide open-source implementations, enabling large-scale inference and extensibility to diverse particle systems. This project was developed during my postdoc at @Penn, together with the amazing collaborators Max Win, Thomas C. O'Connor, Paulo E. Arratia, and Nat Trask. 👏👏.

🔬 Applications we showcase:.1️⃣ Coarse-graining star polymers at challenging levels while preserving non-equilibrium statistics.2️⃣ Learning from high-speed videos of colloidal suspensions to capture local rearrangements and emergent stochastic dynamics.

We further introduce a self-supervised strategy to identify emergent structural variables, making the approach broadly applicable.

We propose a metriplectic ML framework that learns coarse-grained dynamics directly from trajectory data while:.✅ preserving the first and second laws of thermodynamics.✅ conserving momentum.✅ enforcing a fluctuation–dissipation balance to capture non-equilibrium statistics.

Multiscale systems are everywhere in science, but simulating them efficiently remains a huge challenge. When high-dim particle dynamics are coarse-grained into lower-dim models, important information is lost leading to dissipative, history-dependent, and stochastic physics.

I'm very excited to announce that our latest work "Data-driven particle dynamics: Structure-preserving coarse-graining for emergent behavior in non-equilibrium systems" is now available online! 🥳🥳.

Very proud to announce that I've joined Emmi AI as a Senior Research Engineer! 🎉🎊 I'll be working on applying physics-based AI models into industry scale problems. Very thankful to @dennisjust, Miks Mikelsons and @jo_brandstetter for the opportunity!. #AI4Simulation #EmmiAI

Visiting beautiful Paris for the #AICOMAS2025 Conference. Make sure you don't miss my first keynote of my recent work @Penn, about coarse-graining of MD models! See you on Wednesday! 😄

It was incredible to see all my international colleagues again and share new ideas and thoughts about science. See you soon! 😄😄. #PhDOlympiad #ECCOMAS2024 #AI4Science #Simulation

I'm so excited to share that I've won the @ECCOMASofficial PhD Olympiad 2024! Many thanks to the organizers Konrad Perzyński, Paulina Stempin and of course my thesis advisors @EliasCueto, @a_badias for making all this possible. 🎉🎊

RT @GrupoAMBI3A: . @QuercusEtAl defending his candidacy to the european PhD Olympiad of #eccomas2024. Well done, Quercus! .

On my way to Lisbon! Tomorrow I will be presenting a glimpse of my thesis "Structure-Preserving Deep Learning" in the 14th PhD @ECCOMASofficial Olympiad, representing @semni_social. See you there! 😄. #ECCOMAS2024 #PhDOlympiad #AI4Science

RT @unizar: .@unizar recibe 1,6M€ para investigar en inteligencia artificial en #automoción y #construcción. Investigadores del @I3Aunizar….

Great news! 🥳 I've been awarded with the best 2023 thesis prize from @semni_social! Many thanks to my advisors @EliasCueto, @a_badias and everyone that, in one way or another, contributed to my thesis! 😄. 📝 Check it here: #PhDAward #AI4Science #ML.

I'm thrilled to share that I've started a Postdoc position @Penn! 🎉🎊 I'll be working with Nat Trask on scientific deep learning and structure-preserving algorithms. Looking forward to learning and contributing to this amazing field with new ideas!. #AI4Science #SciML #UPennMEAM

Last Friday, I successfully defended my PhD thesis! 🥳Many thanks to the committee (OlivierAllix, @AldakheelFadi, IciarAlfaro), advisors (@EliasCueto, @a_badias), friends and family, I had such a great time! Excited to begin the next chapter of my career. Stay tuned.

I will be defending my PhD Thesis "Structure-Preserving Deep Learning" this Friday, December 22nd, at 10am CET. Join us in the Ada Byron Conference Hall @EINAunizar. An online stream link will also be available upon request. See you there!😄🎄. #PhD #AI4Science #Simulation

RT @I3Aunizar: Muy orgullosos de este equipazo! Gracias a tod@s por vuestra participación y compromiso con la ciencia!!!! #yocorroporlacie….