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Reposted by Paola Gori Giorgi

Jan Hermann @hrmnn.net · 24/08/2026

Skala, our XC functional, now outperforms the best global hybrids on GMTKN55, at the cost of a semi-local functional. Coming soon to many popular DFT packages, starting with @cp2k.bsky.social, Psi4, ORCA by @faccts.de, VASP, and @fhi-aims.bsky.social

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Reposted by Paola Gori Giorgi

Derk Kooi @derkkooi.bsky.social · 27/01/2026

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

github.com

GitHub - microsoft/skala: Skala exchange-correlation functional

Skala exchange-correlation functional. Contribute to microsoft/skala development by creating an account on GitHub.

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Reposted by Paola Gori Giorgi

Johannes Gierschner @gierschner.bsky.social · 19/10/2025

👉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

sciencebusiness.net

Why Sorbonne pulled out of university ranking

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...

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Paola Gori Giorgi @paolagorigiorgi.bsky.social · 09/10/2025

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

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Paola Gori Giorgi @paolagorigiorgi.bsky.social · 18/06/2025

So proud of this team and of this work!!

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Paola Gori Giorgi @paolagorigiorgi.bsky.social · 18/06/2025

Very excited and proud of this incredible team effort!

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Paola Gori Giorgi @paolagorigiorgi.bsky.social · 30/12/2024

MatterSim from great MSR colleagues is really accurate!

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Reposted by Paola Gori Giorgi

Marwin Segler @marwinsegler.bsky.social · 09/12/2024

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

arxiv.org

Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases

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...

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Reposted by Paola Gori Giorgi

Claudio Zeni @claudiozeni.bsky.social · 03/12/2024

🚨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!

msft.it

GitHub - microsoft/mattersim: MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

MatterSim: A deep learning atomistic model across elements, temperatures and pressures. - microsoft/mattersim

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Reposted by Paola Gori Giorgi

Frank Noe @franknoe.bsky.social · 06/12/2024

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...

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