Frank Noe

Amazing Pannettone alla @cecclementi.bsky.social ❤️❤️❤️

BioEmus in the government 🥳

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

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...

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.

5 Italian plus one adopted. Buon compleanno @cecclementi.bsky.social

(1/n) Can diffusion models simulate molecular dynamics instead of just generating independent samples?

In our NeurIPS 2025 paper, we train energy-based diffusion models that can do both:
- Generate independent samples
- Learn the underlying potential 𝑼

🧵👇
Paper: arxiv.org/abs/2506.17139

Join us @msftresearch.bsky.social AI for Science - only open this week: aka.ms/bioemu-applied

Lead a collaboration with drug discoverers. Orchestrate experimental data generation. Deploy BioEmu and other tools to understand biology at scale.
#Biology #Bioinformatics #CompBio #MachineLearning

Last call - open til Oct 30!

Are you excited about #MachineLearning and developing new architectures for Molecular Biology? Joint us for the next chapter of BioEmu at @msftresearch.bsky.social AI for Science - Berlin DE or Cambridge UK.

aka.ms/bioemu-ml

Good morning!!

Sadly overexposed, but still: yawning giant frogfish. In Permutaran, Bali. With @cecclementi.bsky.social and friends.

My best leaf sheep yet. With @cecclementi.bsky.social in Amed, Bali.

Join our BioEmu project @msftresearch.bsky.social AI for Science. In Berlin DE or Cambridge UK:

aka.ms/bioemu-ml - #MachineLearning Researcher
aka.ms/bioemu-data - Data Engineer
aka.ms/bioemu-applied - Applied Researcher
aka.ms/bioemu-principal - Principal Applied Researcher

Macro news from Bali. With @cecclementi.bsky.social

Big congratulations to Frank on receiving this year’s Hirschfelder Prize! Excited to welcome Frank and Cecilia to Madison in late Oct!

Danke!

Thank you @adrianroitberg.bsky.social ! It's really great to have you in my corner!!

Grazie!

Postdoc position available in the BioEmu team at @msftresearch.bsky.social AI for Science - Berlin DE or Cambridge UK. Looking for candidates with backgrounds in #MachineLearning #AI Biophysics or Bioinformatics

jobs.careers.microsoft.com/global/en/jo...

Thank you Chris!

Want to join our BioEmu team in @msftresearch.bsky.social AI for Science as an Intern? Berlin DE or Cambridge UK are available. Preference for candidates at the end of their PhDs, but open for everything:

jobs.careers.microsoft.com/global/en/jo...

Thank you for being my sparring partner for so many years

Roberto Sordillo, Ryota @ryotat.bsky.social @cecclementi.bsky.social and Chris Bishop!

Yaoyi Chen, Soojung @soojungy.bsky.social Adam
@adamefoster.bsky.social Arne @rne.bsky.social, Jigyasa @jnigam.bsky.social, Federico Barbero, Vincent Stimper, Andrew Campbell, Jason @jyim.bsky.social, Marten @martenlienen.bsky.social, Yu Shi, Shuxin Zheng, Hannes Schulz, Usman Munir, ...

Christof Schütte @jchodera.bsky.social Jan-Hendrik Prinz @cecclementi.bsky.social
BioEmu: Sarah Lewis, Tim Hempel, José @jjimenezluna.bsky.social, Michael Gastegger, Yu @yuxie.bsky.social, Andrew @andrewfoongyk.bsky.social, Victor Sartorras, Osama Abdin, Bas Veeling, Iryna Zaporozhets, ...

Boltzmann Generators: @smnlssn.bsky.social @jonkhler.argmin.xyz and Hao Wu
Deep QMC: @jan.hermann.name Zeno Schätzle, Bernat Szabó
VampNets and key MSM work: @andreasmardt.bsky.social Luca Pasquali, Hao Wu @smnlssn.bsky.social @bettinagkeller.bsky.social @ppxasjsm.bsky.social...

I couldn't have done this without fantastic co-workers at FU Berlin and @msftresearch.bsky.social, many of which have now great careers and drive their own research and great collaborators. There are too many to list here, but let me call out a few key people for the work cited in the award

Thank you UW–Madison for this great honor! In 2016 I changed my group to AI4Science and went all-in on deep learning solutions for the molecular sciences. Best decision of my career in hindsight. Amazing what's become of that field - now AI for Science is a @msftresearch.bsky.social lab.

Tiny Frogfish. They always look like panicking...
With @cecclementi.bsky.social in Bali.

Pigmyyyyys with @cecclementi.bsky.social

Mantis shrimp you say? How about 1000 mantis shrimps...
In Amed, Bali with @cecclementi.bsky.social