Michele Ceriotti
Italian in Switzerland, @lab_COSMO PI. Husband of one, father of three. Increasing the entropy of the universe since 1982.
- Reposted by Michele CeriottiWe are delighted to announce the launch of NCCR Separations — a new National Center of Competence in Research dedicated to breakthrough separation technologies for a sustainable future! Read more: actu.epfl.ch/news/a-new-n... #NCCRSeparations #EPFL #GreenChemistry #EnergyTransition #ClimateTech
- Reposted by Michele CeriottiFantastic news from the @snf-fns.ch, who despite the budget cuts managed to fund six new NCCRs. Looking forward to doing some cool simulations to advance separation science! actu.epfl.ch/news/a-new-n...
- PIMD Kusama
- Reposted by Michele CeriottiIf you got curious by the PET-OAM results a week ago, you can learn more reading up arxiv.org/abs/2601.16195. Including some general considerations on how to train and use safely an unconstrained ML potential.
- Reposted by Michele CeriottiWe just kick-started our first workshop of the year, the CECAM Flagship workshop “A Roadmap for an Atomistic Machine Learning Software Ecosystem” - laptops open, ideas humming, and the groove has begun. www.cecam.org/workshop-det...
- Reposted by Michele CeriottiNot going to make a big deal out of a benchmark table, but PET just got the top spot on matbench-discovery.materialsproject.org. And don't be fooled by the huge parameters count, it's faster and can handle larger structures than eSEN-30M 🚀. Kudos to 🧑🚀 Filippo, Arslan and Paolo!
- Reposted by Michele CeriottiThe Iranian regime has shut down the Internet. They do this every time there are mass protests as a prelude to massacre. That the international media is not properly covering all this is a disgrace. Don't look away. #Iran
- Reposted by Michele CeriottiJoin the next IMX talk 🗓️ Thursday, 8 January 2026 at 15:00 🎙️ Dr. Christian Leinenbach, EMPA and EPFL 🔎 From Powder to Performance: Microstructure Engineering in Metal Additive Manufacturing for Advanced Applications Find out more: memento.epfl.ch/event/imx-ta...
- Reposted by Michele Ceriotti📢 chemiscope.org 1.0.0rc1 just dropped on pypi! We are making (a few) breaking changes to the interfaces, fixing a ton of bugs and introducing some exciting features (you can finally load datasets with > 100k points!). We'd be grateful if you test, break and report 🐛 github.com/lab-cosmo/ch...
- Playing around with humidity sensitive salts with the kiddos. Pink/blue is CoCl2, green/brown is CuCl2, light blue Cu(OH)2. Other ideas? Possibly not too toxic, and possibly that I can make with scrap metals, HCl, H2O2 and ammonia.
- Teachers have been striking two days a week for a month in Vaud. As a parent, it's a pain, but they're right to strike. Cutting public services that work well when there is no budget crisis and no debt is idiotic and self-damaging. Taxes are so effing low in 🇨🇭 anyway!
- BTW same applies to the brilliant foresight of cutting the budget of the @snsf.ch, one of the best-run national science agencies I've ever interacted with, and one that has provided immense return on investment making 🇨🇭 a hub for innovation.
- Reposted by Michele Ceriotti👏 Congratulations to Prof. Dirk Grundler, head of the Laboratory of Nanoscale Magnetic Materials and Magnonics (LMGN) on his promotion to Full Professor of Materials Science in the School of Engineering! More info: actu.epfl.ch/news/nominat...
- Reposted by Michele CeriottiCongrats to 🧑🚀 Sergey Pozdnyakov who received a distinction (best 8% of theses at @materials-epfl.bsky.social) for his PhD thesis "Advancing understanding and practical performance of machine learning interatomic potentials". Поїхали 🚀! infoscience.epfl.ch/entities/pub...
- Reposted by Michele CeriottiNo day goes by without a new universal #ML potential. But how different they really are? Sanggyu and Sofiia tried to give a quantitative answer by comparing the reconstruction errors between their latent-space features. If you are curious, check out the #preprint arxiv.org/html/2512.05...
- San Diego! Must admit I did miss the perpetual summer.
- Another day, another talk. Looking forward to the impromptu workshop organized by Yang Shao-Horn's lab!
- Boston dawn at the #MRS25. One talk done, two to go for this 🇺🇸 pre-xmas grand tour. May the saint protector of jet lag help me.
- Yearly reminder that growing food is hard.
- the ICLR review process is rapidly turning into a theater of the absurd 🍿
- I was very curious of the @iclr-conf.bsky.social experiment of allowing LLM use in reviews, as I've used LLMs to "self-review" @labcosmo.bsky.social manuscripts and found it quite powerful. Sadly, what I'm seeing is all slop. I thought CS grad students would be better at LLMs. Experiment failed 🤷
- Reposted by Michele Ceriotti📢 PET-MAD is here! 📢 It has been for a while for those who read the #arXiv, but now you get it preciously 💸 typeset by @natcomms.nature.com Take home: unconstrained architecture + good train set choices give you fast, accurate and stable universal MLIP that just works™️ www.nature.com/articles/s41...
- If you're at EPFL and want to know about the new hybrid B200+B40s cluster Lyra 😋, that will arrive mid-2026, don't miss the user meeting on Thursday, December 11th, from 2:30 to 3:30pm. Check your e-mail or ask scitas@epfl.ch to get the zoom link 😁
- made by a friend of a colleague. iykyk
- I was very curious of the @iclr-conf.bsky.social experiment of allowing LLM use in reviews, as I've used LLMs to "self-review" @labcosmo.bsky.social manuscripts and found it quite powerful. Sadly, what I'm seeing is all slop. I thought CS grad students would be better at LLMs. Experiment failed 🤷
- Incidentally, received also reviews for a #JCP paper which are thoughtful, constructively critical and actionable 🤩. Thank you anonymous reviewer for doing the work as it should be done. Looks like this is a domain in which AI cannot fix human incompetence and/or bad faith.
- Reposted by Michele Ceriotti💡Exciting innovation from the Laboratory of Photonic Materials and Fiber Devices! Prof. Fabien Sorin and his team have developed a innovative stretchable electronic fiber. Read more in Nature Electronics: www.nature.com/articles/s41...
- Time to reach for the wallet. And maybe time for the PSF to consider relocating to a country that is not sliding into the dark ages, or at least not so quickly.
- TLDR; The PSF has made the decision to put our community and our shared diversity, equity, and inclusion values ahead of seeking $1.5M in new revenue. Please read and share. pyfound.blogspot.com/2025/10/NSF-... 🧵
- Reposted by Michele CeriottiIn this blog post, Filippo Bigi, Marcel Langer (@labcosmo.bsky.social) and @micheleceriotti.bsky.social write about the need to balance speed and physical laws when using ML for atomic-scale simulations aihub.org/2025/10/10/m...
- Reposted by Michele CeriottiA primer for non conservative (& rotationally unconstrained) MLIPs, and how to use them safely. Thanks @aihub.org for the space! aihub.org/2025/10/10/m...
- 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!
- 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🌍 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
- 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 🤷
- Reposted by Michele CeriottiI 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.
- 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.
- Reposted by Michele Ceriotti📝 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...
- 'this the season! 🍄
- Reposted by Michele CeriottiAnticipating 🧑🚀 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...!
- Reposted by Michele Ceriotti📢 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.
- 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.
- Reposted by Michele CeriottiWe'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
- Reposted by Michele Ceriotti🚨 #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 🔍.
- Reposted by Michele CeriottiIf 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...
- Reposted by Michele CeriottiTwo 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...
- 📢 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.
- 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!
- 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!
- 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.
- Reposted by Michele CeriottiVery 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
- German dance music should be forbidden outside of an Oktoberfest tent. And *maybe* stadiums. #strongopinions
- Reposted by Michele Ceriotti🎉 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...
- Reposted by Michele Ceriotti#metatensor day about to start! Join us on zoom if you're not at #EPFL epfl.zoom.us/j/68368776745 @nccr-marvel.bsky.social
- Reposted by Michele Ceriotti#HPC is the engine of #AI. AI would not exist without HPC! AI is the workload of HPC. AI is HPC!! Closing words of #ISC25 Program Chair Torsten Hoefler 🇨🇭 ETH Zürich and CSCS signing off the conference
- Reposted by Michele CeriottiCECAM is thrilled to announce that Prof. Giulia Galli (UChicago) has been awarded the 2025 Berni J. Alder CECAM prize, for her transformative contributions to computational molecular science in the domain of novel methods for large-scale electronic structure & molecular dynamics simulations
- Reposted by Michele Ceriotti"Don't miss the next IMX talk: 📅 5 June 2025 at 9:30 🎙️ Prof. Robert Carpick, University of Pennsylvania 🔎 Seeing the Hidden Interface: Revealing Nanoscale Mechanisms of Contact, Adhesion, and Wear by in situ Experiments Find out more: memento.epfl.ch/event/imx-ta...
- Reposted by Michele Ceriotti📢 Running molecular dynamics with time steps up to 64fs for any atomistic system, from Al(110) to Ala2? Thanks to 🧑🚀 Filippo Bigi and Sanggyu Chong, with some help from Agustinus Kristiadis, this is not as crazy as it sounds. Let us briefly introduce FlashMD⚡ arxiv.org/html/2505.19...
- Science just broke @overleaf.com #keepinvestigating
- This is the way. @erc.europa.eu erc.europa.eu/news-events/...
- Reposted by Michele CeriottiThe PET-MAD universal forcefield mingled with the dark side, and got twice as fast 🚀. Read on, or head to the 🧑🍳📖 atomistic-cookbook.org/examples/pet..., if you are curious of what this is all about. #atomistic-cookbook #compchem #machinelearning #mlip🧵
- Reposted by Michele Ceriotti📢 For those who missed the #preprint, torch-pme is now published in @aip.bsky.social #JChemPhys. #compchem classics like Ewald and P3M meet #machine learning. Read all about it here pubs.aip.org/aip/jcp/arti...
- Feeling a bit silly today so I'm switching all the default searches on my devices to swisscows.com 🇨🇭 autarky FTW 🖕 google
- Great initiative, maybe the @snf-fns-ch.bsky.social can think of something similar!
- I rarely have been more excited about one of our papers. Come join the PET-MADness, to get better #ML potentials with less data 📈!
- 📢 PET-MAD has just landed! 📢 What if I told you that you can match & improve the accuracy of other "universal" #machinelearning potentials training on fewer than 100k atomic structures? And be *faster* with an unconstrained architecture that is conservative with tiny symmetry breaking? Sounds like 🧑🚀
- Reposted by Michele CeriottiThe paper describing our community effort to collect and organize #plumed tutorials has been published in the Journal of Chemical Physics, as part of the Michele Parrinello Festschrift! doi.org/10.1063/5.02...
- Guess I'll have to bring my mastodon account back from the dead actu.epfl.ch/news/the-epf...
- Actually, looks like it's possible to bridge bsky and mastodon. @aimsduke.bsky.social you were a mastodon enthusiast have you figured out how to get the two to work as one?
- Reposted by Michele CeriottiWhy did pages supporting DEI need to be "under review" in the first place? @asm.org is not a government organization. It is not subject to the Executive Orders, which call for the systematic erasure of many ASM members. This is a pathetic, cowardly excuse for voluntarily complying with fascism.
- ASM has received questions about content on our site being under review—thank you to those who reached out. "Under review" never meant removal, despite understandable concerns to the contrary. Most modified pages have been or are in the process of being restored. Read our statement: asm.social/2h3
- Reposted by Michele Ceriotti📢 Highlighted on #PhysRevMaterials (not yet on 🦋), a little, insightful gem by 🧑🚀 Wei Bin, Raymond, Fede & Kevin, relevant for all of you #machinelearning electronic structure properties. Band alignment matters, but it shouldn't, so here's how to deal with it with a self-aligning loss! A short 🧵...
- Reposted by Michele CeriottiVery happy to announce that github.com/lab-cosmo/sp... has reached the 1.0 release milestone. Most notably, you can now `pip install sphericart[torch,jax]` and get it installed without compilation, complete with CUDA support where available. Spherical (& solid) harmonics made fast and easy!
- Looks like @aip-publishing.bsky.social has also been around here almost completely incognito for a month! Welcome, looking forward to seeing #JCP here!
- Hello, #SciSky! We're AIP Publishing, top advocates of the physical sciences. Excited to share knowledge, connect with experts, and grow with this incredible community. We're just getting started so stay tuned as we settle in -- can't wait to connect & drive new ways forward! #PhysicsSky
- Reposted by Michele CeriottiHello, #SciSky! We're AIP Publishing, top advocates of the physical sciences. Excited to share knowledge, connect with experts, and grow with this incredible community. We're just getting started so stay tuned as we settle in -- can't wait to connect & drive new ways forward! #PhysicsSky
- Reposted by Michele CeriottiGrappa is out: pubs.rsc.org/en/content/a... We are looking forward to feedback from and extensions by the community! Try it out for your favorite (bio)molecules - ligands, post-translational modifications, metal-enzymes, DNA, ...
- I'm so glad that now I can receive a call every time I need to use my uni's 2FA (that is, roughly 30 times a day). Now they can change the settings so it'll ask me 60 times a day! newsletter.epfl.ch/en/newslette...
