COSMO Lab
@labcosmo.bsky.social
Computational Science and Modelling of materials and molecules at the atomic-scale, with machine learning.
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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 🔍.
Reposted by COSMO Lab
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...
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 COSMO Lab
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 🤷
📝 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...
Bragging time - ⚡ FlashMD⚡ was accepted as a spotlight paper at #NeurIPS25. if you still haven't checked it out, it's already on the #arxiv arxiv.org/abs/2505.19350, the code is at flashmd.org and the 🧑🍳📖 is here atomistic-cookbook.org/examples/fla.... Congrats to Filippo, Sanggyu and Augustinus!
GitHub - lab-cosmo/flashmd: A universal ML model to predict molecular dynamics trajectories with long time steps
A universal ML model to predict molecular dynamics trajectories with long time steps - lab-cosmo/flashmd
flashmd.org
September 19, 2025 at 12:53 PM
Bragging time - ⚡ FlashMD⚡ was accepted as a spotlight paper at #NeurIPS25. if you still haven't checked it out, it's already on the #arxiv arxiv.org/abs/2505.19350, the code is at flashmd.org and the 🧑🍳📖 is here atomistic-cookbook.org/examples/fla.... Congrats to Filippo, Sanggyu and Augustinus!
Reposted by COSMO Lab
Michele Parrinello giving the ICTP Colloquium (he speaks about catalysis) as part of the conference celebrating his 80th birthday. Amazing creativity throughout a long career!
September 10, 2025 at 2:42 PM
Michele Parrinello giving the ICTP Colloquium (he speaks about catalysis) as part of the conference celebrating his 80th birthday. Amazing creativity throughout a long career!
Reposted by COSMO Lab
I'm very pleased to say my first preprint, with @graemeday.bsky.social and @micheleceriotti.bsky.social is now online!
This is the main work of my PhD, adapting a similarity kernel to be more suited for exploring molecular CSP landscapes
#compchemsky #chemsky #compchem
doi.org/10.26434/che...
This is the main work of my PhD, adapting a similarity kernel to be more suited for exploring molecular CSP landscapes
#compchemsky #chemsky #compchem
doi.org/10.26434/che...
An Adapted Similarity Kernel and Generalised Convex Hull for Molecular Crystal Structure Prediction
We adapted an existing approach to identifying stabilisable crystal structures from prediction sets - the Generalised Convex Hull (GCH) - to improve its application to molecular crystal structures. Th...
doi.org
September 3, 2025 at 9:54 AM
I'm very pleased to say my first preprint, with @graemeday.bsky.social and @micheleceriotti.bsky.social is now online!
This is the main work of my PhD, adapting a similarity kernel to be more suited for exploring molecular CSP landscapes
#compchemsky #chemsky #compchem
doi.org/10.26434/che...
This is the main work of my PhD, adapting a similarity kernel to be more suited for exploring molecular CSP landscapes
#compchemsky #chemsky #compchem
doi.org/10.26434/che...
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...!
📢 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.
If you are at the #psik2025 and want to know more about the #metatensor ecosystem, don't miss @luthaf.bsky.social talk tomorrow morning 9:45 in room 1
🚨 #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 26, 2025 at 9:31 PM
If you are at the #psik2025 and want to know more about the #metatensor ecosystem, don't miss @luthaf.bsky.social talk tomorrow morning 9:45 in room 1
🚨 #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 🔍.
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...
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...
Reposted by COSMO Lab
Very few things make me prouder than having Jacob and @yotamfe.bsky.social's paper published today in JCP in the special issue honoring one of my personal heroes, Abraham Nitzan.
Abe is a giant of theoretical chemistry (in Israel and globally) and an inspiration to us all.
doi.org/10.1063/5.02...
Abe is a giant of theoretical chemistry (in Israel and globally) and an inspiration to us all.
doi.org/10.1063/5.02...
Periodic boundary conditions for bosonic path integral molecular dynamics
We develop an algorithm for bosonic path integral molecular dynamics (PIMD) simulations with periodic boundary conditions (PBC) that scales quadratically with t
doi.org
July 8, 2025 at 3:10 PM
Very few things make me prouder than having Jacob and @yotamfe.bsky.social's paper published today in JCP in the special issue honoring one of my personal heroes, Abraham Nitzan.
Abe is a giant of theoretical chemistry (in Israel and globally) and an inspiration to us all.
doi.org/10.1063/5.02...
Abe is a giant of theoretical chemistry (in Israel and globally) and an inspiration to us all.
doi.org/10.1063/5.02...
New 🧑🍳📖 #recipe landed, doubling up as a @plumed.org tutorial 🐦 atomistic-cookbook.org/examples/met..., and explaining how to use the #metatomic interface in #plumed to define custom collective variables with all the flexibility and speed of torch.
July 7, 2025 at 8:21 PM
New 🧑🍳📖 #recipe landed, doubling up as a @plumed.org tutorial 🐦 atomistic-cookbook.org/examples/met..., and explaining how to use the #metatomic interface in #plumed to define custom collective variables with all the flexibility and speed of torch.
Diverse data is good data! Took a while to polish it, but we have finally released the small-but-smart MAD dataset we used to train PET-MAD. You can find more on the #preprint arxiv.org/html/2506.19... or just head to the #materialscloud to fetch MAD archive.materialscloud.org/records/xdsb...
June 26, 2025 at 11:41 AM
Diverse data is good data! Took a while to polish it, but we have finally released the small-but-smart MAD dataset we used to train PET-MAD. You can find more on the #preprint arxiv.org/html/2506.19... or just head to the #materialscloud to fetch MAD archive.materialscloud.org/records/xdsb...
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
🎉 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 COSMO Lab
🏆 Congratulations to Prof Francesco Stellacci from Materials Science and Engineering at EPFL for receiving an ERC Advanced Grant for his project Engineering Protein Interactions Using Small Molecules
Find out more: actu.epfl.ch/news/epfl-re...
Find out more: actu.epfl.ch/news/epfl-re...
EPFL research is back on the European stage
Eight EPFL researchers have been selected by the European Research Council (ERC) as part of the 2024 call for proposals for the Advanced Grant competition, including four in the School of Engineering.
actu.epfl.ch
June 17, 2025 at 1:09 PM
🏆 Congratulations to Prof Francesco Stellacci from Materials Science and Engineering at EPFL for receiving an ERC Advanced Grant for his project Engineering Protein Interactions Using Small Molecules
Find out more: actu.epfl.ch/news/epfl-re...
Find out more: actu.epfl.ch/news/epfl-re...
#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
Great job from the #SCITAS team deploying an energy-efficient GPU cluster to support #AI research (and all accelerated flavors of scientific computing) at #EPFL www.lenovo.com/us/en/case-s... @epfl-ai-center.bsky.social
www.lenovo.com
June 9, 2025 at 5:36 PM
Great job from the #SCITAS team deploying an energy-efficient GPU cluster to support #AI research (and all accelerated flavors of scientific computing) at #EPFL www.lenovo.com/us/en/case-s... @epfl-ai-center.bsky.social
📢 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...
May 27, 2025 at 7:03 AM
📢 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...
🧑🚀Kevin shows off his multilingual skills with a public defense that is very much for the general public 😅
May 12, 2025 at 2:22 PM
🧑🚀Kevin shows off his multilingual skills with a public defense that is very much for the general public 😅
First #preprint from recent 🧑🚀 Michelangelo Domina (+ @ppegolo.bsky.social and Filippo) provides theoretical foundations and practical architectures to build scalar-function-based approximations of tensors, in the spirit of the "scalars are universals" paper #compchem arxiv.org/html/2505.05...
May 9, 2025 at 6:50 AM
First #preprint from recent 🧑🚀 Michelangelo Domina (+ @ppegolo.bsky.social and Filippo) provides theoretical foundations and practical architectures to build scalar-function-based approximations of tensors, in the spirit of the "scalars are universals" paper #compchem arxiv.org/html/2505.05...