Isayev Lab NewsUpdates from the Isayev Lab at Carnegie Mellon University - research highlights, publication announcements, and software releases.https://olexandrisayev.com/en-usolexandr@cmu.edu (Olexandr Isayev)olexandr@cmu.edu (Olexandr Isayev)Copyright 2026 Olexandr IsayevScienceChemistryMachine LearningAIMNetCentral: Fast Machine-Learned Potentials for Molecular Dynamicshttps://olexandrisayev.com/news/aimnetcentral-release/https://olexandrisayev.com/news/aimnetcentral-release/Introducing AIMNetCentral, our streamlined Python package for deploying AIMNet2 neural network potentials in molecular dynamics simulations with ASE and PySisyphus integration.Fri, 14 Nov 2025 00:00:00 GMTsoftwareAIMNet2softwaremolecular-dynamicsneural-network-potentialsASEOlexandr IsayevAQuaRef: Machine Learning Accelerated Quantum Refinement of Protein Structureshttps://olexandrisayev.com/news/aquaref-nature-comms/https://olexandrisayev.com/news/aquaref-nature-comms/Our collaborative work on AQuaRef is now published in Nature Communications. This AI-enabled quantum refinement method leverages AIMNet2 to achieve unprecedented accuracy in protein structure determination from cryo-EM and X-ray crystallography data.Thu, 16 Oct 2025 00:00:00 GMTpublicationAQuaRefprotein-structurequantum-refinementAIMNet2cryo-EMX-ray-crystallographyNature CommunicationsOlexandr IsayevAIMNet2: A Neural Network Potential for Neutral, Charged, and Element-Organic Moleculeshttps://olexandrisayev.com/news/aimnet2-chemical-science/https://olexandrisayev.com/news/aimnet2-chemical-science/Our AIMNet2 paper is now published in Chemical Science, introducing a transferable neural network potential trained on 20 million DFT calculations that covers 14 chemical elements.Tue, 29 Apr 2025 00:00:00 GMTpublicationAIMNet2neural-network-potentialsmachine-learningcomputational-chemistryChemical ScienceOlexandr IsayevWelcome to the Isayev Lab Newshttps://olexandrisayev.com/news/welcome-to-lab-news/https://olexandrisayev.com/news/welcome-to-lab-news/Introducing our new lab news section where we share research updates, publication announcements, software releases, and developments from our group at Carnegie Mellon University.Wed, 01 Jan 2025 00:00:00 GMTannouncementlab-newswelcomeOlexandr Isayev