Michele Ceriotti
@micheleceriotti.bsky.social
Italian in Switzerland, @lab_COSMO PI. Husband of one, father of three. Increasing the entropy of the universe since 1982.
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 🤷
November 12, 2025 at 7:20 AM
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
💡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...
Electronic fibres via the thermal drawing of liquid-metal-embedded elastomers - Nature Electronics
A thermal drawing method can be used to create stretchable electronic fibres from a liquid-metal-embedded elastomer that can contain conductive and insulating domains across the fibre cross-section.
www.nature.com
October 31, 2025 at 6:55 AM
💡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-...
🧵
🧵
The official home of the Python Programming Language
www.python.org
October 28, 2025 at 5:15 AM
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.
Reposted by Michele Ceriotti
In 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...
aihub.org/2025/10/10/m...
Machine learning for atomic-scale simulations: balancing speed and physical laws - ΑΙhub
aihub.org
October 15, 2025 at 3:04 PM
In 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...
aihub.org/2025/10/10/m...
Reposted by Michele Ceriotti
A 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...
Machine learning for atomic-scale simulations: balancing speed and physical laws - ΑΙhub
aihub.org
October 10, 2025 at 10:31 AM
A 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...
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
Join one of IMX’s world-class labs and gain hands-on research experience at the cutting edge of materials science.
👉 lnkd.in/enNeKmTh
October 6, 2025 at 8:47 AM
🌍 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
Join one of IMX’s world-class labs and gain hands-on research experience at the cutting edge of materials science.
👉 lnkd.in/enNeKmTh
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!
October 6, 2025 at 9:52 AM
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!
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
October 5, 2025 at 6:19 PM
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 Ceriotti
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
September 26, 2025 at 8:48 AM
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.
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.
September 24, 2025 at 5:26 PM
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...
Resolving the Body-Order Paradox of Machine Learning Interatomic Potentials
arxiv.org
September 23, 2025 at 7:26 AM
📝 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! 🍄
September 21, 2025 at 5:58 PM
'this the season! 🍄
Reposted by Michele Ceriotti
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...!
August 28, 2025 at 7:19 AM
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...!
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.
August 27, 2025 at 6:54 AM
📢 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.
August 26, 2025 at 10:36 AM
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 Ceriotti
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
* 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
August 25, 2025 at 8:53 AM
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
* 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 🔍.
August 22, 2025 at 7:40 AM
🚨 #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 Ceriotti
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...
August 8, 2025 at 5:46 AM
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...
Reposted by Michele Ceriotti
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...
July 24, 2025 at 1:38 AM
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...
📢 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.
July 9, 2025 at 6:52 AM
📢 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.
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
June 20, 2025 at 8:06 PM
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 Ceriotti
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
June 20, 2025 at 3:53 PM
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
German dance music should be forbidden outside of an Oktoberfest tent. And *maybe* stadiums. #strongopinions
June 20, 2025 at 10:04 AM
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...
June 17, 2025 at 1:18 PM
🎉 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
June 13, 2025 at 7:32 AM
#metatensor day about to start! Join us on zoom if you're not at #EPFL epfl.zoom.us/j/68368776745 @nccr-marvel.bsky.social