Our latest paper on the interpretation on Neural Network Potentials is now published on Nature Communications: nature.com/articles/s41.... Congratulations to Klara Bonneau, Jonas Lederer and all authors. In collaboration with Klaus-Robert Müller's group.
Cecilia Clementi
Cecilia Clementi
@cecclementi.bsky.social
Scientist & Scuba Diver - I love theoretical physics, sharks, and pygmy seahorses - http://www.instagram.com/clementicecilia - http://www.physik.fu-berlin.de/en/einrichtungen/ag/ag-clementi
2.1K followers1K following37 posts
Thanks to @freieuniversitaet.bsky.social @tuberlin.bsky.social @einsteinberlin.bsky.social @dfg.de and BMFTR for support
Our development of machine-learned transferable coarse-grained models in now on Nat Chem! doi.org/10.1038/s415... I am so proud of my group for this work! Particularly first authors Nick Charron, Klara Bonneau, Aldo Pasos-Trejo, Andrea Guljas.
Thanks to our collaborators: @franknoe.bsky.social @gdefabritiis.bsky.social. Thanks FU Berlin, @einsteinberlin.bsky.social @dfg.de BMBF for support!
Cecilia Clementi reposted
Extending the RANGE of Graph Neural Networks: Relaying Attention Nodes for Global Encoding Virtual nodes introduced that pass information via attention; reduces oversquashing; improves GNN on molecules; MD22!! P: arxiv.org/abs/2502.13797
Cecilia Clementi reposted
Meet @cecclementi.bsky.social, Einstein Prof. of Physics at @freieuniversitaet.bsky.social 🇩🇪. An ELLIS Fellow, she pioneers #AI4Science & is a member of #ELLISProgram ML for Molecule Discovery. Her research spans Biophysics & Theoretical/Chemical Physics. #WomenInELLIS
Our new preprint is out: Extending the RANGE of Graph Neural Networks: Relaying Attention Nodes for Global Encoding. arxiv.org/abs/2502.13797 We present a new architecture to address the problem of "short-sightedness" of MLFF based on GNN, which outperform in speed and accuracy Ewald-based GNN.
Our new preprint is out: Extending the RANGE of Graph Neural Networks: Relaying Attention Nodes for Global Encoding. arxiv.org/abs/2502.13797 We present a new architecture to address the problem of "short-sightedness" of MLFF based on GNN, which outperform in speed and accuracy Ewald-based GNN.
In collaboration with @franknoe.bsky.social, great work led by Alessandro Caruso and Jacopo Venturin in my group, with precious help from Lorenzo Giambagli and Edoardo Rolando. Thanks to @einsteinberlin.bsky.social @dfg.de and BMBF for funding!
Cecilia Clementi reposted
Many thanks to our colloquium speaker Cecilia Clementi @cecclementi.bsky.social from FU Berlin, for providing a deeper understanding of how machine learning and molecular simulations are leveraged to model protein dynamics. Keep an eye out for the video release on the HITS YouTube channel!
Cecilia Clementi reposted
Don't miss our next HITS-SIMPLAIX Joint Colloquium on 10 February at 2:00 PM CET! Cecilia Clementi @cecclementi.bsky.social will talk about Modeling Protein Dynamics with Machine Learning and Molecular Simulation. Sign up ow.ly/h0Wl50UQ2kX to join via Zoom or just come by. @simplaix.bsky.social
Cecilia Clementi reposted
Awesome paper! BioEmu from MSR: Scalable emulation of protein equilibrium ensembles with generative deep learning www.biorxiv.org/content/10.1... Looking forward to hearing more explanainers in tomorrow's reading group session on zoom at 9am PT / 12pm ET / 6pm CET: portal.valencelabs.com/logg
This was a project with @franknoe.bsky.social who helped with the design and shaped the baby whale
I tried to make pandoro for the first time. It’s a recipe for pandoro al cappuccino e caramello from an Italian blog I follow. Not fully satisfied with the results but @franknoe.bsky.social is excited to eat it 😀. Next weekend I will try panettone.
@cecclementi.bsky.social made Pandoros ❤️😋😍. They contain about a million eggs, an impressive phase transition and a lot of work and love. Looking forward to breakfast.
Merry #fishmas! Blue ringed octopus in Lembeh Strait, Indonesia, during a 2018 diving trip with @franknoe.bsky.social
Merry #fishmas! Blenny from Bonaire, our favorite Caribbean Island, where @franknoe.bsky.social and I spent quite some time in 2021
Merry #fishmas! Sharks in Rangiroa, French Polynesia, in a 2016 diving trip with @franknoe.bsky.social
Merry #fishmas! Dolphin in Rangiroa, French Polynesia during a 2016 diving trip with @franknoe.bsky.social
Merry #fishmas! A couple of cuties from Raja Ampat, from a 2019 trip with @franknoe.bsky.social.
Cecilia Clementi reposted
Cecilia Clementi reposted
Cecilia Clementi (@cecclementi.bsky.social) kicks off the afternoon session of the ELLIS ML4Molecules Workshop in Berlin!
Cecilia Clementi reposted
Super excited to preprint our work on developing a Biomolecular Emulator (BioEmu): Scalable emulation of protein equilibrium ensembles with generative deep learning from @msftresearch.bsky.social ch AI for Science. www.biorxiv.org/content/10.1...
Cecilia Clementi reposted
Replying to @franknoe.bsky.social
Please credit the exceptional team at @MSFTResearch AI for Science. I am privileged to be working with them: Sarah, Tim, @jjimenezluna.bsky.social, Michael, @yuxie.bsky.social Andrew F, Victor, Osama, Bas, Iryna, Yaoyi, Usman @cecclementi.bsky.social
Cecilia Clementi reposted
CECAM crowd Lausanne @cecclementi.bsky.social Marilou Venkat Aaron Greg Michael Simon Rafa Pratyush Andy @chhdellago.bsky.social @grant.rotskoff.cc
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