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Paola Gori Giorgi

@paolagorigiorgi.bsky.social

200 followers 97 following 5 posts

Computational/Theoretical/Mathematical Chemistry | Electrons | Density Functional Theory | presently at Microsoft Research AI for Science

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Paola Gori Giorgi @paolagorigiorgi.bsky.social · 1d

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

Microsoft Research @msftresearch.bsky.social · 1d

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

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Paola Gori Giorgi @paolagorigiorgi.bsky.social · Sep 10

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.

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Paola Gori Giorgi @paolagorigiorgi.bsky.social · Jun 18

So proud of this team and of this work!!

Jan Hermann @jan.hermann.name · Jun 18

🚀 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 ⚛️🔥🧪🧬

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Paola Gori Giorgi @paolagorigiorgi.bsky.social · Jun 18

Very excited and proud of this incredible team effort!

Microsoft Research @msftresearch.bsky.social · Jun 18

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...

Alt Text: A dark blue, wavy surface with multiple colorful spheres placed on it. The spheres are in various colors including red, green, blue, yellow, purple, and orange. Each sphere is surrounded by small white particles that appear to be floating around them. The background is a gradient of dark teal to black.

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Paola Gori Giorgi @paolagorigiorgi.bsky.social · Dec 30

MatterSim from great MSR colleagues is really accurate!

Botti-Marques research group @beautifulmaterials.bsky.social · Dec 24

📣 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

Reposted by Paola Gori Giorgi

Marwin Segler @marwinsegler.bsky.social · Dec 9

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

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...

arxiv.org

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Reposted by Paola Gori Giorgi

Claudio Zeni @claudiozeni.bsky.social · Dec 3

🚨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!

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

msft.it

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Reposted by Paola Gori Giorgi

Frank Noe @franknoe.bsky.social · Dec 6

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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