#Watoc

🎉 Congrats to Javier Domínguez, winner of the SCM ParAMS ML Challenge 2025 at #WATOC!

👏 Thanks to all participants for your enthusiasm & contributions in pushing M3GNet forward for polymerization reactions. 🚀

#MachineLearning #ComputationalChemistry #matsky #compchemsky

@scadsai.bsky.social associated member Dr. Julia Westermayr took part in the #WATOC conference, the world's largest event in the field of theoretical chemistry.
She was invited to give a talk on #XMACE, a novel equivariant neural network for excited state dynamics.

👉 scads.ai/dr-julia-wes...

I stayed an extra day after #WATOC to take part in the Oslo Pride Parade! Wise decision! What a blast!

g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103) www.compchemhighlights.org/2025/06/g-xt... #compchem #WATOC

Poster Done. Had a great conversation with many experts.

#WATOC #CompChemSky

I heard in some talks at #Watoc 2025 that #machinelearning Foundation models could not simulate well condensed-phase systems in Biology & Chemistry. Have a look at our recent papers! Lots of things are now possible with the #FENNIX-Bio1 model (check the post below). #compchem #drugdesign #GPU

g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103) We present g-xTB, a next-generation semi-empirical electronic structure method derived from tight-binding (TB) approximations to Kohn–Sham density functional theory (KS-DFT). Designed to bridge the ga...

After almost 3 years of development with @grimmelab.bsky.social, a first preliminary version of our next-generation general extended Tight-Binding (g-xTB) is now on ChemRxiv!
Catch the details at #WATOC: my talk (Thu Session B1) and Stefan’s talk (Thu Session A2).
#compchem

doi.org/10.26434/che...

Talking about ShutPTP at WATOC.

Talking about #ShufPTP at #WATOC. Read all about it on #bioRxiv (photo by Gyula Hoffka) www.biorxiv.org/content/10.1...

A Foundation Model for Accurate Atomistic Simulations in Drug Design Neural network potentials now offer robust alternatives to electronic structure and empirical force fields computations for the on-the-fly production of the potential energy surfaces required in atomi...

#compchem #chemsky Speaking today at #Watoc 2025 in Oslo: "A foundation model for accurate simulations in drug design". Session C1, 9h35. doi.org/10.26434/che...

Come and visit us at the @veloxchem.bsky.social booth at #watoc #compchem.

Arrived in Oslo for the #WATOC conference! Had a chance yesterday to explore around the beautiful city before the congress officially starts. If you're interested in elucidating main group reaction mechanisms, come check out my poster on Tuesday, paper number 593, in the Foajeen room!

Road trip to #watoc! See you there. #compchem

On my way to the World Association of Theoretical and Computational Chemists (WATOC) meeting in Olso.

#WATOC #CompChemSky #ChemSky

www.watoc2025.no

See you there. I'll be at the @veloxchem.bsky.social booth. Presenting our QM software as well as @viamd.bsky.social. #WATOC #compchem

Original post on fediscience.org

I am going to be at WATOC in Oslo this coming Monday through to Wednesday and would love to chat with any attendees about experiences publishing (be that in Chemical Science, RSC journals, or otherwise!).

Feel free to send me a message here or come by the RSC booth!

And if anyone is looking […]