marcel ⊙
@marceldotsci.bsky.social
Trying to build better machine-learning surrogate models for DFT. Postdoc @ COSMO Lab (EPFL) 👨🏻🚀.
https://marcel.science
https://marcel.science
Absolute insanity. IPAM is where I first heard about equivariant NNs! What a loss.
August 5, 2025 at 10:56 PM
Absolute insanity. IPAM is where I first heard about equivariant NNs! What a loss.
this is work at @labcosmo.bsky.social with Egor, Tulga, Philip & @micheleceriotti.bsky.social!
August 5, 2025 at 2:54 PM
this is work at @labcosmo.bsky.social with Egor, Tulga, Philip & @micheleceriotti.bsky.social!
... overall, it seems that we need more challenging benchmarks. or maybe LR behaviour is simply "not that complicated". we will see. the manuscript is here: arxiv.org/abs/2507.19382 & code & data are coming out soon-ish, once i run a few more ablations. looking forward to feedback!
Learning Long-Range Representations with Equivariant Messages
Machine learning interatomic potentials trained on first-principles reference data are quickly becoming indispensable for computational physics, biology, and chemistry. Equivariant message-passing neu...
arxiv.org
August 5, 2025 at 2:54 PM
... overall, it seems that we need more challenging benchmarks. or maybe LR behaviour is simply "not that complicated". we will see. the manuscript is here: arxiv.org/abs/2507.19382 & code & data are coming out soon-ish, once i run a few more ablations. looking forward to feedback!
... and show that it works pretty well on a few long-range benchmark datasets. but we also find that many benchmark tasks are easily solved even by short-range message passing, so we run a few more targeted experiments to see where it fails & confirm that LOREM works for these ...
August 5, 2025 at 2:54 PM
... and show that it works pretty well on a few long-range benchmark datasets. but we also find that many benchmark tasks are easily solved even by short-range message passing, so we run a few more targeted experiments to see where it fails & confirm that LOREM works for these ...
Reposted by marcel ⊙
So kudos to 🧑🚀 Filippo and @marceldotsci.bsky.social bsky.app/profile/labc..., thanks to funders @erc.europa.eu @snf-fns.ch @cscsch.bsky.social and @nccr-marvel.bsky.social, and go to Filippo's talk if you are at #icml25, to see this nice mix of #compchem and #machinelearning!
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 3:56 PM
So kudos to 🧑🚀 Filippo and @marceldotsci.bsky.social bsky.app/profile/labc..., thanks to funders @erc.europa.eu @snf-fns.ch @cscsch.bsky.social and @nccr-marvel.bsky.social, and go to Filippo's talk if you are at #icml25, to see this nice mix of #compchem and #machinelearning!
Hm... yeah, it's okay, but my impression from talking to practitioners is that its speed is not particularly impressive. (Because of the tensor products.) That's why it's a bit concerning that the LLM wrote it into the table... 😇 "Hot take" indeed!
March 20, 2025 at 12:46 PM
Hm... yeah, it's okay, but my impression from talking to practitioners is that its speed is not particularly impressive. (Because of the tensor products.) That's why it's a bit concerning that the LLM wrote it into the table... 😇 "Hot take" indeed!
MACE is not generally considered fast, right? 🧐
March 20, 2025 at 11:51 AM
MACE is not generally considered fast, right? 🧐