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
Thanks to @freieuniversitaet.bsky.social @tuberlin.bsky.social @einsteinberlin.bsky.social @dfg.de and BMFTR for support
November 10, 2025 at 4:30 PM
Thanks to @freieuniversitaet.bsky.social @tuberlin.bsky.social @einsteinberlin.bsky.social @dfg.de and BMFTR for support
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.
I am still warming up, hopefully some of my pictures will follow soon.
September 7, 2025 at 7:59 AM
I am still warming up, hopefully some of my pictures will follow soon.
Next step is indeed fine tuning with experimental data! We will be in touch 😀
July 19, 2025 at 6:18 AM
Next step is indeed fine tuning with experimental data! We will be in touch 😀
Thanks to our collaborators: @franknoe.bsky.social @gdefabritiis.bsky.social. Thanks FU Berlin, @einsteinberlin.bsky.social @dfg.de BMBF for support!
July 18, 2025 at 10:46 AM
Thanks to our collaborators: @franknoe.bsky.social @gdefabritiis.bsky.social. Thanks FU Berlin, @einsteinberlin.bsky.social @dfg.de BMBF 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.
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.
Not really fine is for my research group
June 1, 2025 at 5:02 PM
Not really fine is for my research group
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
February 20, 2025 at 10:51 AM
Thanks Simon! I would be happy to chat about it, it may be useful for what your models as well, if you would like to try it.
February 20, 2025 at 10:21 AM
Thanks Simon! I would be happy to chat about it, it may be useful for what your models as well, if you would like to try it.
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!
Thanks to @einsteinberlin.bsky.social @dfg.de and BMBF for funding!
February 20, 2025 at 10:14 AM
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!
Thanks to @einsteinberlin.bsky.social @dfg.de and BMBF for funding!
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
Or you can come to visit 😀
January 13, 2025 at 9:10 AM
Or you can come to visit 😀
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
"Being a physicist is a dedication to a quest for this kind of understanding."
John J. Hopfield (2024 Physics Nobel Prize)
John J. Hopfield (2024 Physics Nobel Prize)
January 9, 2025 at 11:36 AM
"Being a physicist is a dedication to a quest for this kind of understanding."
John J. Hopfield (2024 Physics Nobel Prize)
John J. Hopfield (2024 Physics Nobel Prize)
"Physics was a point of view: that the world around us with effort, ingenuity, and adequate resources is understandable in a predictive and reasonably quantitative fashion."
🧵
John J. Hopfield (2024 Physics Nobel Prize)
🧵
John J. Hopfield (2024 Physics Nobel Prize)
January 9, 2025 at 11:36 AM
"Physics was a point of view: that the world around us with effort, ingenuity, and adequate resources is understandable in a predictive and reasonably quantitative fashion."
🧵
John J. Hopfield (2024 Physics Nobel Prize)
🧵
John J. Hopfield (2024 Physics Nobel Prize)
"[…] 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 had previously made a series of ceramics piggies 🐷
January 8, 2025 at 6:14 AM
I had previously made a series of ceramics piggies 🐷