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
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.
Peering inside the black box by learning the relevance of many-body functions in neural network potentials - Nature Communications
Machine-learned force fields are becoming increasingly popular but suffer from their “black-box” nature. Here the authors adapt explainable AI techniques to coarse-grained graph neural network potenti...
nature.com
November 10, 2025 at 4:28 PM
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.
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.
I am so proud of my group for this work! Particularly first authors Nick Charron, Klara Bonneau, Aldo Pasos-Trejo, Andrea Guljas.
Navigating protein landscapes with a machine-learned transferable coarse-grained model - Nature Chemistry
The development of a universal protein coarse-grained model has been a long-standing challenge. A coarse-grained model with chemical transferability has now been developed by combining deep-learning m...
doi.org
July 18, 2025 at 10:45 AM
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.
I am so proud of my group for this work! Particularly first authors Nick Charron, Klara Bonneau, Aldo Pasos-Trejo, Andrea Guljas.
Reposted by Cecilia Clementi
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
Virtual nodes introduced that pass information via attention; reduces oversquashing; improves GNN on molecules; MD22!!
P: arxiv.org/abs/2502.13797
February 28, 2025 at 7:12 AM
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
Virtual nodes introduced that pass information via attention; reduces oversquashing; improves GNN on molecules; MD22!!
P: arxiv.org/abs/2502.13797
Reposted by Cecilia Clementi
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
February 26, 2025 at 9:45 AM
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.
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.
Extending the RANGE of Graph Neural Networks: Relaying Attention Nodes for Global Encoding
Graph Neural Networks (GNNs) are routinely used in molecular physics, social sciences, and economics to model many-body interactions in graph-like systems. However, GNNs are inherently local and can s...
arxiv.org
February 20, 2025 at 10:10 AM
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.
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.
Reposted by Cecilia Clementi
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!
February 11, 2025 at 12:36 PM
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!
Reposted by Cecilia Clementi
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
February 3, 2025 at 2:38 PM
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
I made panettone tiramisu with mascarpone in the dough and inserts of pistachio coffee and chocolate. With my loyal sourdough starter.
@cecclementi.bsky.social made Panettone with pistachio and chocolate. Oh my god sooo good. My diet is so over. ❤️❤️❤️
January 13, 2025 at 8:29 AM
I made panettone tiramisu with mascarpone in the dough and inserts of pistachio coffee and chocolate. With my loyal sourdough starter.
Reposted by Cecilia Clementi
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
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
January 12, 2025 at 5:22 PM
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
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
"[…] To me Physics was not defined by subject matter: the atom, the troposphere, a piece of glass, my bicycle, a magnet, these are all incidentally the subject matter."
🧵
John J. Hopfield (2024 Physics Nobel Prize)
🧵
John J. Hopfield (2024 Physics Nobel Prize)
January 9, 2025 at 11:36 AM
"[…] To me Physics was not defined by subject matter: the atom, the troposphere, a piece of glass, my bicycle, a magnet, these are all incidentally the subject matter."
🧵
John J. Hopfield (2024 Physics Nobel Prize)
🧵
John J. Hopfield (2024 Physics Nobel Prize)
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.
January 5, 2025 at 8:30 AM
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.
Merry #fishmas! Blue ringed octopus in Lembeh Strait, Indonesia, during a 2018 diving trip with @franknoe.bsky.social
December 25, 2024 at 5:22 AM
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
December 25, 2024 at 5:08 AM
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
December 25, 2024 at 4:56 AM
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
December 25, 2024 at 4:51 AM
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.
December 25, 2024 at 4:36 AM
Merry #fishmas! A couple of cuties from Raja Ampat, from a 2019 trip with @franknoe.bsky.social.
Reposted by Cecilia Clementi
Just a little Christmas feast with @cecclementi.bsky.social and team
December 6, 2024 at 5:13 PM
Just a little Christmas feast with @cecclementi.bsky.social and team
Reposted by Cecilia Clementi
Cecilia Clementi (@cecclementi.bsky.social) kicks off the afternoon session of the ELLIS ML4Molecules Workshop in Berlin!
December 6, 2024 at 12:03 PM
Cecilia Clementi (@cecclementi.bsky.social) kicks off the afternoon session of the ELLIS ML4Molecules Workshop in Berlin!
Reposted by Cecilia Clementi
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...
www.biorxiv.org/content/10.1...
December 6, 2024 at 8:39 AM
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...
www.biorxiv.org/content/10.1...
Reposted by Cecilia Clementi
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
December 6, 2024 at 8:39 AM
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
Reposted by Cecilia Clementi
CECAM crowd Lausanne @cecclementi.bsky.social Marilou Venkat Aaron Greg Michael Simon Rafa Pratyush Andy @chhdellago.bsky.social @grant.rotskoff.cc
December 2, 2024 at 10:41 PM
CECAM crowd Lausanne @cecclementi.bsky.social Marilou Venkat Aaron Greg Michael Simon Rafa Pratyush Andy @chhdellago.bsky.social @grant.rotskoff.cc