Ever get tired of tiny timesteps bottlenecking your MD simulations? We show how to train a model for large-timestep Hamiltonian dynamics directly on standard MLFF datasets. 𝗡𝗼 𝗿𝗲𝗳𝗲𝗿𝗲𝗻𝗰𝗲 𝘁𝗿𝗮𝗷𝗲𝗰𝘁𝗼𝗿𝗶𝗲𝘀, 𝗻𝗼 𝘂𝗻𝗿𝗼𝗹𝗹𝗶𝗻𝗴, 𝗻𝗼 𝘁𝗲𝗮𝗰𝗵𝗲𝗿 needed! 🧵👇

Excited to share our latest preprint: 𝗟𝗲𝗮𝗿𝗻𝗶𝗻𝗴 𝗛𝗮𝗺𝗶𝗹𝘁𝗼𝗻𝗶𝗮𝗻 𝗙𝗹𝗼𝘄 𝗠𝗮𝗽𝘀: 𝗠𝗲𝗮𝗻 𝗙𝗹𝗼𝘄 𝗖𝗼𝗻𝘀𝗶𝘀𝘁𝗲𝗻𝗰𝘆 𝗳𝗼𝗿 𝗟𝗮𝗿𝗴𝗲-𝗧𝗶𝗺𝗲𝘀𝘁𝗲𝗽 𝗠𝗼𝗹𝗲𝗰𝘂𝗹𝗮𝗿 𝗗𝘆𝗻𝗮𝗺𝗶𝗰𝘀 🎉

New wetsuit! Next dive with @cecclementi.bsky.social can come.

Great new toy 🦈🐟🦑🦐 with @cecclementi.bsky.social

#MachineLearning researchers: Join us at @msftresearch.bsky.social #ArtificialIntelligence for Science to push the frontier of AI for molecular Biology or AI for Chemistry. Work with @marwinsegler.bsky.social or my team in Berlin, Cambridge or Amsterdam. apply.careers.microsoft.com/careers/job/...

La familia 🇮🇹🤌 Boune feste.

Our 2025 nocino production with @cecclementi.bsky.social ❤️❤️❤️

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

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!

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...

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 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

Playing with focus bracketing. If you do super-macro shots, the focus plane becomes very thin, leading to only a small part of the subject to be in focus (e.g., the eye). Instead take many photos with different focus planes and blend them together in postprocessing. With @cecclementi.bsky.social

Mantis shrimp at work in Amed, Bali - my best Mantis video yet - with @cecclementi.bsky.social

News from Bali with @cecclementi.bsky.social

We’re thrilled to share that Tian Xie, Principal Research Manager at Microsoft Research AI for Science, has been named to MIT Technology Review’s 2025 Innovators Under 35! Tian recently led the development of MatterGen, our generative AI model for materials discovery. msft.it/6010s9dse

Eye of the mantis shrimp. Bali/Amed with @cecclementi.bsky.social

First set of Bali 2025 diving photos with @cecclementi.bsky.social. Still warming up... Small frog fish, sexy shrimp (don't blame me, that's their name), long-arm octopus and some sort of nudi branch.

Getting into relaxed mode with @cecclementi.bsky.social

Big beautiful girl checking us out in Ambergris Caye, Belize. #scuba #scubadiving #underwaterphotography #shark #marinelife

Caribbean Reef Shark at Tuffy Canyon, Ambergris Caye, Belize #scuba #scubadiving #underwaterphotography #marinelife #shark #ambergriscaye #belize

Caribbean Reef Shark coming in for a closer look. I was shooting wide with a 24mm prime lens, I thought he was going to give the camera a boop. #scuba #scubadiving #underwaterphotography #marinelife #ambergriscaye #belize

On the way to the fishes with light luggage and @cecclementi.bsky.social

Good to come home after a trip 😂. @cecclementi.bsky.social

Researchers in the Crick’s Visual Biochemistry Lab are teaming up with Microsoft Research AI for Science to combine cutting-edge lab experiments with AI to better understand and predict how proteins move and interact. @franknoe.bsky.social www.crick.ac.uk/news/2025-07...

2 big papers in the family in a week ==> good wine. With @cecclementi.bsky.social

Awesome to see this epic piece of work, led by @cecclementi.bsky.social, finally appear in @natchem.nature.com. The development of a general coarse-grained protein forcefield to describe folding, binding and conformation changes without solvent and all-atom, has been long anticipated!

1/n 🧵 Just released: NEW images of Phobos over Mars by @esa.int Mars Express 🔭🧪 This view shows Phobos above Olympus Mons! Full-size (130MP) image & details: flic.kr/p/2rggHKy Credit: ESA/DLR/FU Berlin/Andrea Luck CC BY Captured on May 14, 2025 | Image ID: HQ967 Raw data from: psa.esa.int

BioEmu is now on @science.org ! The revised version includes an upgraded model and makes a lot of MD simulation data internally generated at MSR available to the public. This took a lot of firepower from us in the last two years. www.science.org/doi/10.1126/...

@maxhenrybarnhart.bsky.social has written a really nice piece on BioEmu for Chemical & Engineering news. cen.acs.org/biological-c...

🚀 Durchbruch in der Proteinmodellierung! Mit #BioEmu hat ein Team der #FUBerlin & @msftresearch.bsky.social unter der Leitung von @franknoe.bsky.social ein KI-System vorgestellt, das Proteinbewegungen so genau simuliert wie nie zuvor. Mehr dazu ➡️ www.fu-berlin.de/presse/infor...

BioEmu now published in @science.org !! What is BioEmu? Check out this video: youtu.be/LStKhWcL0VE?...

The world may be ending but there will be Nocino. With @cecclementi.bsky.social

This is why some scientists get all the opportunities: It’s not luck. It’s not going viral. It’s being clear, consistent, and connected If people remember you, they cite you, fund you, invite you. Share your Science with the World. It's ready to listen 🧪 #SciComm