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
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!
The new Skala is out!
Paola Gori Giorgi
Paola Gori Giorgi
Paola Gori Giorgi
Paola Gori Giorgi
🚨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!
Paola Gori Giorgi
👉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 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
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
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...
Today we're sharing a major Skala update—new paper and model release. Skala is a deep-learning exchange-correlation functional for DFT that reaches 2.8 kcal/mol on GMTKN55, wins 32 of its 55 subsets, and leads on accuracy short of double hybrids at semi-local DFT cost
The wait is over! Microsoft Research is sharing Skala, the new exchange-correlation functional, marking a major milestone in the accuracy/cost trade-off in DFT. Help us learn from your testing so we can improve. Available on Azure AI Foundry and GitHub. msft.it/6016sFDLY
Video
Claudio Zeni
Johannes Gierschner
Video
Derk Kooi
Marwin Segler
Skala exchange-correlation functional. Contribute to microsoft/skala development by creating an account on GitHub.
github.com
Planning and conducting chemical syntheses remains a major bottleneck in the discovery of functional small molecules, and prevents fully leveraging generative AI for molecular inverse design. While ea...
France’s Sorbonne University plans to leave the Times Higher Education (THE) Rankings, adding its name to a growing number of universities rejecting lists that play one institution off against another...
🚀 After two+ years of intense research, we’re thrilled to introduce Skala — a scalable deep learning density functional that hits chemical accuracy on atomization energies and matches hybrid-level accuracy on main group chemistry — all at the cost of semi-local DFT ⚛️🔥🧪🧬
Microsoft researchers achieved a breakthrough in the accuracy of DFT, a method for predicting the properties of molecules and materials, by using deep learning. This work can lead to better batteries, green fertilizers, precision drug discovery, and more. www.microsoft.com/en-us/resear...
📣 We've benchmarked 7 leading universal Machine Learning Interatomic Potentials on their ability to predict phonon properties across ~10,000 semiconductors
Some models are already matching DFT accuracy (MatterSim) while others need work (ORB, OMat24)
Read here: arxiv.org/abs/2412.16551
#compchem
