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Paper alert 📚! Check out our latest work in collaboration with Paolo Pegolo and Stefano Baroni! The research focuses on the computation of thermoelectric transport coefficients via Bayesian regression analysis! arxiv.org/abs/2402.04873 #MaterialsScience #BayesianAnalysis

Our paper “Mechanism of charge transport in Lithium Thiophosphate” is out on Chemistry of Materials, here also a very clear presentation of our work, many thanks to Nicola Nosengo and NCCR-MARVEL.

📢 Shoutout for 👨‍🚀 @linuskellner's first #preprint, discussing DPOSE: a simple, accurate and inexpensive uncertainty quantification scheme for #MachineLearning potentials (and more) arxiv.org/html/2402.1662…

Looking for a cheap and efficient way to quantify the uncertainties of your NN models? Look no further than our latest #preprint, which introduces the last-layer prediction rigidity, or LLPR arxiv.org/abs/2403.02251 👀🧵(1/n)

Many thanks to Potestio Lab and to all the organizers of this fantastic workshop for this opportunity to present our work!

Beyond excited to see the paper that will accompany the version 3.0 of ipi-code.org hit the arXiv.org. Read all about it in the #preprint here arxiv.org/html/2405.1522… and download the ß here github.com/i-pi/i-pi/rele… - bugs better be found before release! 🧵

We're happy to announce the European Met Society and @FutureMed workshop on Mindful Climate Communication. A Sunday-afternoon warmup before the start of EMS2024 in Barcelona, with speakers Irene Ronga Emanuele Bompan clarapogliani and Imke Hoppe. Start subscribing now! (QR code)

After 4 great years, today I leave COSMO Lab to start a new adventure at Dipartimento FIM. I want to express my gratitude to Michele Ceriotti and to all my colleagues at EPFL for their support, friendship and brilliant discussions that for sure are not going to end! I’ll miss you

Our latest work on the thermoelectric transport in electrolytes, with Paolo Pegolo and Stefano Baroni, is out in JCIM & JCTC Journals!! We used Bayesian regression to estimate the Seebeck coefficient in ionic conductors! pubs.acs.org/doi/10.1021/ac… #termoelectrics #electrolytes #Bayes

Paper alert 📚! doi.org/10.1103/PhysRe… We study how anharmonic interactions play a crucial role in heat transport in glasses. Without them, heat conductivity becomes infinite, regardless of disorder. With Paolo Pegolo, Enrico and Stefano Baroni!

“Beaucoup de chaleur Et de bonheur” [Le temps de l’amour, Françoise Hardy, 1944-2024]

well… Sergey Pozdnyakov and Michele Ceriotti and I had a look: arxiv.org/abs/2406.17747! In this, we check what exactly non-invariance breaks in practical terms, for water and a PET model. To my surprise, even though angular momentum is not conserved, observables seem largely unaffected!

Great new work by Matthias Kellner and Michele Ceriotti COSMO Lab Materials Science & Engineering @EPFL - 'Uncertainty quantification by direct propagation of shallow ensembles' - iopscience.iop.org/article/10.108… #machinelearning #compchem #PINNs #statphys #materials #simulation #atomisticmodelling #AI #DFT

All cheer How Wei Bin for his first #preprint as a 🧑‍🚀 - addressing the question of how to choose an energy reference when learning electronic energy levels arxiv.org/html/2407.0106…

📢📢Please repost here and share directly with your favourite biophysicists! Chalmers University of Technology @ChalmersPhysics is looking for Assistant professor/Associate professor in Physics of Life 📢📢chalmers.se/en/about-chalm…

The analysis of molecular dynamics trajectories from neural-network simulations close to the liquid-liquid critical point reveals that the low-density phase undergoes spontaneous polarization!!!

With < 2 weeks from Faraday Discussions in Oxford, here's a 🧵about the COSMO Lab contribution (doi.org/10.1039/D4FD00…) on "Prediction Rigidities". Our paper ended up like a Korean dining table full of banchans, with something for everyone in the atomistic ML community 😋 (1/n)

There's lots of choice out there of for algorithms to perform simulations at constant-temperature 🌡️. If you want to make an informed choice, there's now a #cookbook recipe ready to try 🧑‍🍳 atomistic-cookbook.org/examples/therm…

Great new work by Filippo Bigi Sanggyu "Raymond" Chong Michele Ceriotti Federico Grasselli COSMO Lab EPFL UNIMORE - 'A prediction rigidity formalism for low-cost uncertainties in trained #neuralnetworks' - iopscience.iop.org/article/10.108… #machinelearning #statphys #Bayesian #compchem #AI

Check out our new paper in The Journal of Chemical Physics , on the computation of transport coefficients from EMD! We devise a single Bayesian model to infer the entire Onsager matrix! pubs.aip.org/aip/jcp/articl… Thank you so much to Paolo Pegolo Federico Grasselli and Stefano Baroni!!