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Cecilia Clementi @cecclementi.bsky.social · Sep 7

I am still warming up, hopefully some of my pictures will follow soon.

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Cecilia Clementi @cecclementi.bsky.social · Jul 19

Next step is indeed fine tuning with experimental data! We will be in touch 😀

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Cecilia Clementi @cecclementi.bsky.social · Jul 18

Thanks to our collaborators: @franknoe.bsky.social @gdefabritiis.bsky.social. Thanks FU Berlin, @einsteinberlin.bsky.social @dfg.de BMBF for support!

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Cecilia Clementi @cecclementi.bsky.social · Jul 18

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.

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

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Cecilia Clementi @cecclementi.bsky.social · Jun 1

Not really fine is for my research group

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Reposted by Cecilia Clementi

Günter Klambauer @gklambauer.bsky.social · Feb 28

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

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Reposted by Cecilia Clementi

ELLIS @ellis.eu · Feb 26

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

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Cecilia Clementi @cecclementi.bsky.social · Feb 20

@acaruso0.bsky.social

Cecilia Clementi @cecclementi.bsky.social · Feb 20

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.

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Cecilia Clementi @cecclementi.bsky.social · Feb 20

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!

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Cecilia Clementi @cecclementi.bsky.social · Feb 20

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.

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

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Reposted by Cecilia Clementi

HITS - Heidelberg Institute for Theoretical Studies @hitsters.bsky.social · Feb 11

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!

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Reposted by Cecilia Clementi

HITS - Heidelberg Institute for Theoretical Studies @hitsters.bsky.social · Feb 3

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

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Cecilia Clementi @cecclementi.bsky.social · Jan 13

Or you can come to visit 😀

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Cecilia Clementi @cecclementi.bsky.social · Jan 13

Thanks!

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Cecilia Clementi @cecclementi.bsky.social · Jan 13

Thanks !

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Cecilia Clementi @cecclementi.bsky.social · Jan 13

I made panettone tiramisu with mascarpone in the dough and inserts of pistachio coffee and chocolate. With my loyal sourdough starter.

Frank Noe @franknoe.bsky.social · Jan 13

@cecclementi.bsky.social made Panettone with pistachio and chocolate. Oh my god sooo good. My diet is so over. ❤️❤️❤️

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Reposted by Cecilia Clementi

Hannes Stark @hannes-stark.bsky.social · Jan 12

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

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Cecilia Clementi @cecclementi.bsky.social · Jan 9

"Being a physicist is a dedication to a quest for this kind of understanding."

John J. Hopfield (2024 Physics Nobel Prize)

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Cecilia Clementi @cecclementi.bsky.social · Jan 9

"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)

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Cecilia Clementi @cecclementi.bsky.social · Jan 9

"[…] 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)

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Cecilia Clementi @cecclementi.bsky.social · Jan 8

Good idea!

Cecilia Clementi @cecclementi.bsky.social · Jan 8

I had previously made a series of ceramics piggies 🐷

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Cecilia Clementi @cecclementi.bsky.social · Jan 8

Thanks! Ideally they need to have some approximate circular symmetry because I would like to throw the main body on the wheel and alter it in a second stage. Maybe an octopus… But right now the real bottleneck is the time for this that I don’t have 🤣

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Cecilia Clementi @cecclementi.bsky.social · Jan 8

Ahhh! Difficult to throw a snake on the pottery wheel but I could try… maybe a very fat and short snake 🤣

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