Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network advances.sciencemag.org/content/5/8/ea…

AIMNet has same accuracy as DFT, both for gas phase and explicit salvation (SMD) calculations! #compchem #machinelearning @UNCResearch UNC Pharmacy Olexandr Isayev 🇺🇦🇺🇸 Justin S. Smith

AIMNet: Accurate prediction of chemical properties with an atoms-in-molecules neural network. Our latest w/ Roman Zubatyuk Justin S. Smith paper in Science Advances. #DeepLearning architecture inspired by Bader’s QTAIM theory #compchem advances.sciencemag.org/content/5/8/ea…

All of the QM data underlying our GCNN model for BDE predictions are now available in Springer Nature Scientific Data rdcu.be/b5KX8

Teaching a Neural Network to Attach and Detach Electrons from Molecules by Olexandr Isayev & co-workers doi.org/10.26434/chemr…

My thesis almost 24 years ago, Relativistic quantum chemistry applied.