Olexandr Isayev 🇺🇦 🇺🇸
@olexandr.bsky.social
Chemistry professor at CMU. Connecting chemical sciences with AI #MachineLearning and automated experimentation. #tarheels fan. Care: #design, #photography #Ukraine #cats🐈 Rants are mine
Yay! I am glad it works 🥹 This is way beyond parametrization! You may also try new 2025 model, it should be better for intermolecular interactions
December 28, 2025 at 5:45 PM
Yay! I am glad it works 🥹 This is way beyond parametrization! You may also try new 2025 model, it should be better for intermolecular interactions
Reposted by Olexandr Isayev 🇺🇦 🇺🇸
In a Perspective, @olexandr.bsky.social and colleagues discuss the development of MLIPs through the lens of four key challenges: chemical accuracy, computational efficiency, interpretability, and universal generalizability. www.nature.com/articles/s43... #compchem #chemsky
🧵(5/13)
🧵(5/13)
Machine learning interatomic potentials at the centennial crossroads of quantum mechanics - Nature Computational Science
As quantum mechanics marks its centennial, machine learning interatomic potentials are emerging as transformative tools bridging quantum accuracy with classical efficiency. This Perspective explores t...
www.nature.com
December 23, 2025 at 12:25 AM
In a Perspective, @olexandr.bsky.social and colleagues discuss the development of MLIPs through the lens of four key challenges: chemical accuracy, computational efficiency, interpretability, and universal generalizability. www.nature.com/articles/s43... #compchem #chemsky
🧵(5/13)
🧵(5/13)
