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Michele Ceriotti @micheleceriotti.bsky.social · 2d

Heavily inspired by the @nccr-marvel.bsky.social Inspire Fellowship, that is also running its last round of applications this Fall!

Reposted by Michele Ceriotti

Materials Science & Engineering @EPFL @materials-epfl.bsky.social · 2d

🌍 EPFL’s Institute of Materials (IMX) is offering 6-month funded fellowships for external Master’s students in Materials Science.
Join one of IMX’s world-class labs and gain hands-on research experience at the cutting edge of materials science.
👉 lnkd.in/enNeKmTh

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Michele Ceriotti @micheleceriotti.bsky.social · 2d

Are you or do you know a smart, motivated Master student in a materials-adjacent area interested in doing a research project at EPFL? The @materials-epfl.bsky.social MX Fellowship applications open today sti.epfl.ch/smx/mx-fello.... Choose a lab, send your file, and spend up to six months at EPFL!

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Michele Ceriotti @micheleceriotti.bsky.social · 3d

Looks like @ox.ac.uk forbids their researchers to do any kind of literature search, though it seems that thankfully they can still submit to the arxiv arxiv.org/abs/2510.00027 🤷

Learning Inter-Atomic Potentials without Explicit Equivariance

Accurate and scalable machine-learned inter-atomic potentials (MLIPs) are essential for molecular simulations ranging from drug discovery to new material design. Current state-of-the-art models enforc...

arxiv.org

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Reposted by Michele Ceriotti

Giuseppe Carleo @gppcarleo.bsky.social · 12d

I have a new opening for several funded PHD positions in my group (the Computational Quantum Science Lab, at EPFL). If you are a talented, motivated student, please apply here www.epfl.ch/labs/cqsl/jo.... I am especially looking to hire in scientific ML applications/NQS; not in quantum computing.

Job Opportunities at CQSL

At the Computational Quantum Science Lab we typically have several openings yearly (at the PhD/ Postdoc level). Applications are reviewed twice a year, at the beginning of April and at the beginning o...

www.epfl.ch

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Michele Ceriotti @micheleceriotti.bsky.social · 14d

Flying ITA and 🤞 I'll make it alive. Total shitshow. I think they'll end up bankrupt like all the Alitalia descendants have before them, hope after I land.

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Reposted by Michele Ceriotti

COSMO Lab @labcosmo.bsky.social · 16d

📝 We have been told (& been telling) that ML potentials are linked quite directly to the expansion of the atomic energy into pairs, triples, and so on. But is this actually true 🤔? Go read the latest from the 🧑‍🚀 team (w/QM help from Joonho's team at Harvard) to find out more arxiv.org/html/2509.14...

Resolving the Body-Order Paradox of Machine Learning Interatomic Potentials

arxiv.org

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Michele Ceriotti @micheleceriotti.bsky.social · 17d

'this the season! 🍄

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Michele Ceriotti @micheleceriotti.bsky.social · 19d

🎉 Obv. lots of the merit goes to the hard work of the @labcosmo.bsky.social 🧑‍🚀 team, to the support of my colleagues @materials-epfl.bsky.social, and to the inexhaustible patience of my partner (coincidentally, yesterday we celebrated 15 years of being lawfully bound by article 143CC🎂) and kiddos.

Reposted by Michele Ceriotti

COSMO Lab @labcosmo.bsky.social · Aug 28

Anticipating 🧑‍🚀 Wei Bin's talk at #psik2025 (noon@roomA), 📢 a new #preprint using PET and the MAD dataset to train a universal #ml model for the density of states, giving band gaps for solids, clusters, surfaces and molecules with MAE ~200meV. Go to the talk, or check out arxiv.org/html/2508.17...!

error plots for the PET-MAD-DOS model on different datasets

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Reposted by Michele Ceriotti

COSMO Lab @labcosmo.bsky.social · Aug 27

📢 Now out on @physrevx.bsky.social energy, journals.aps.org/prxenergy/ab... from 🧑‍🚀 @dtisi.bsky.social and Hanna Türk, our #PET -powered study of the dynamic reconstruction of LPS surfaces, and how it affects their structure, stability and reactivity.

A cartoon explaining how mild finite-temperature conditions induce disorder and dynamical reconstruction on the surfaces of lithium thiophosphates

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Michele Ceriotti @micheleceriotti.bsky.social · Aug 26

Really having a hard time not to miss out at #psik2025. Six parallel tracks, all filled to the brim with relevant talks makes me wish I also had parallel attendance ability.

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Reposted by Michele Ceriotti

Matthias Kellner @matthiaskellner.bsky.social · Aug 25

We're introducing ShiftML3, a new ShiftML model for chemical shielding predictions in organic solids.

* ShiftML3 predicts full chemical shielding tensors
* DFT accuracy for 1H, 13C, and 15N
* ASE integration
* GPU integration

Code: github.com/lab-cosmo/Sh...
Install from Pypi: pip install shiftml

GitHub - lab-cosmo/shiftml: A python package for the prediction of chemical shieldings of organic solids and beyond.

A python package for the prediction of chemical shieldings of organic solids and beyond. - lab-cosmo/shiftml

github.com

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Reposted by Michele Ceriotti

COSMO Lab @labcosmo.bsky.social · Aug 22

🚨 #machinelearning for #compchem goodies from our 🧑‍🚀 team incoming! After years of work it's time to share. Go check arxiv.org/abs/2508.15704 and/or metatensor.org to learn about #metatensor and #metatomic. What they are, what they do, why you should use them for all of your atomistic ML projects 🔍.

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Reposted by Michele Ceriotti

COSMO Lab @labcosmo.bsky.social · Aug 8

If you are excited about 30x longer time steps in molecular dynamics using FlashMD, but are worried about it not being symplectic, Filippo has something new cooking that should make you even more excited. Head to the #arxiv for a preview arxiv.org/html/2508.01...

Orbits for a periodic 3-body system, showing the stability of a ML long-time integrator

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Reposted by Michele Ceriotti

COSMO Lab @labcosmo.bsky.social · Jul 24

Two new recipes landed in the #atomistic-cookbook 🧑‍🍳📖. One explaining how to fine-tune the #PET-MAD universal model on a system-specific dataset, one training a model with conservative fine tuning. Check them out on atomistic-cookbook.org/examples/pet... and atomistic-cookbook.org/examples/pet...

Training curves for "conservative fine tuning" a PET model

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Michele Ceriotti @micheleceriotti.bsky.social · Jul 9

You can `pip install scwidgets` right away, check the documentation here arxiv.org/html/2507.05... and see how I used it for a BSc course here github.com/ceriottm/iam... and for something more advanced here github.com/ceriottm/aml.... Have fun and open issues!

scicode-widgets: Bringing Computational Experiments to the Classroom with Jupyter Widgets

arxiv.org

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Michele Ceriotti @micheleceriotti.bsky.social · Jul 9

With Giovanni Pizzi and the @nccr-marvel.bsky.social and @cecamevents.bsky.social crews, we also wrote a little paper, just landed on the #arXiv, to explain the philosophy and the basic usage arxiv.org/html/2507.05.... Your students deserve better than scroll through 50 lines of matplotlib madness!

scicode-widgets: Bringing Computational Experiments to the Classroom with Jupyter Widgets

arxiv.org

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Michele Ceriotti @micheleceriotti.bsky.social · Jul 9

📢 Shout-out for `scwidgets`, a library of ipython widgets to make interactive pedagogic notebooks without all the boilerplate code. I started it for a "computational thinking" class at @materials-epfl.bsky.social. Thanks to many 🧑‍🚀, led by Alex Goscinski, it's now clean, documented and on pypi.

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Michele Ceriotti @micheleceriotti.bsky.social · Jul 5

I'm dreading the fascist zombies.

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Michele Ceriotti @micheleceriotti.bsky.social · Jul 5

Nocino provides all-round protection against fascists and zombies, very useful in the times we're living in. Stay well-stocked!

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Michele Ceriotti @micheleceriotti.bsky.social · Jun 20

Very eloquent letter from a bunch of Swiss-based Field medalists science-under-threat.com Switzerland has been extremely generous in funding its researchers, and has reaped huge returns. Cutting because of a completely artificial deficit brake is entirely avoidable self-mutilation.

Swiss Science Under Threat

science-under-threat.com

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Reposted by Michele Ceriotti

COSMO Lab @labcosmo.bsky.social · Jun 20

Very proud to send Filippo Bigi to Vancouver to give an oral presentation at @icmlconf.bsky.social about our investigation of the use of "dark-side forces" in atomistic simulations. The final version is here openreview.net/forum?id=OEl... and it's worth a read even if you already read the #preprint

The dark side of the forces: assessing non-conservative force...

The use of machine learning to estimate the energy of a group of atoms, and the forces that drive them to more stable configurations, have revolutionized the fields of computational chemistry and...

openreview.net

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Michele Ceriotti @micheleceriotti.bsky.social · Jun 20

German dance music should be forbidden outside of an Oktoberfest tent. And *maybe* stadiums. #strongopinions

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Reposted by Michele Ceriotti

COSMO Lab @labcosmo.bsky.social · Jun 17

🎉 DFT-accurate, with built-in uncertainty quantification, providing chemical shielding anisotropy - ShiftML3.0 has it all! Building on a successful @nccr-marvel.bsky.social-funded collaboration with LRM🧲⚛️, it just landed on the arXiv arxiv.org/html/2506.13... and on pypi pypi.org/project/shif...

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