Paola Gori Giorgi
@paolagorigiorgi.bsky.social
Computational/Theoretical/Mathematical Chemistry | Electrons | Density Functional Theory | presently at Microsoft Research AI for Science
Reposted by 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
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
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...
sciencebusiness.net
October 19, 2025 at 5:50 AM
👉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
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
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
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
October 9, 2025 at 4:46 PM
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
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!!
🚀 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 ⚛️🔥🧪🧬
June 18, 2025 at 11:34 AM
So proud of this team and of this work!!
Very excited and proud of this incredible team effort!
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...
June 18, 2025 at 10:40 AM
Very excited and proud of this incredible team effort!
MatterSim from great MSR colleagues is really accurate!
📣 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
Some models are already matching DFT accuracy (MatterSim) while others need work (ORB, OMat24)
Read here: arxiv.org/abs/2412.16551
#compchem
December 30, 2024 at 10:33 PM
MatterSim from great MSR colleagues is really accurate!
Reposted by Paola Gori Giorgi
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
- 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
December 9, 2024 at 2:19 AM
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
- 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
Reposted by 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!
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
December 3, 2024 at 5:11 PM
🚨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!
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!
Reposted by Paola Gori Giorgi
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...
www.biorxiv.org/content/10.1...
December 6, 2024 at 8:39 AM
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...
www.biorxiv.org/content/10.1...