Skala community edition update: GPU4PySCF support is in ✅
That means Skala can plug into GPU-accelerated PySCF DFT workflows via GPU4PySCF (API-compatible with PySCF).
Install docs are in the repo README: github.com/microsoft/sk...
#DFT #PySCF #GPU #GPU4PySCF #CompChem
👉Also Sorbonne bsky.app/profile/sorb... pulled out of 'THE' University Ranking 👇
Important step in times of massive, systematic gaming by Universities, being a main incentive for Hyperprolific Publishing, Citation Cartels, Paper Mills & Junk Science!
#researchintegrity, #Chemsky, #CompChemSky
Skala is now available to everyone!
Why are we releasing it? Because we’re not just aiming to publish a cool paper — we’re on a mission to bring DFT to chemical accuracy using deep learning. And to make real progress, we need the community’s feedback.
#compchem
I have heard this so many times during the last 25 years... when QMC came into play, DFT was also supposed to be dead. Then with localized CC, etc.
So proud of this team and of this work!!
Very excited and proud of this incredible team effort!
MatterSim from great MSR colleagues is really accurate!
new preprint on chemical synthesis ML models
- showing how to combine multiple models in a principled way
- modern Transformers + GNN to featurize chemical reaction:
- new insights in where the models shine
+ bonus: find the quirky named reaction!
Feedback welcome!
arxiv.org/abs/2412.05269
🚨Our Machine Learning Force Field Mattersim is now available! 🚨
Check it out here 👇
msft.it/6013oBZLt
The force field is designed to be used on a vast range of temperatures and pressures, try it yourself :)
Feedback and suggestions are very welcome!
Super excited to preprint our work on developing a Biomolecular Emulator (BioEmu): Scalable emulation of protein equilibrium ensembles with generative deep learning from @msftresearch.bsky.social ch AI for Science.
www.biorxiv.org/content/10.1...
