Molecular orbitals are useful in chemistry. We propose a deep learning method to assign labels to orbitals, including energies. Archived a preliminary version of a paper chemrxiv.org/engage/chemrxi… Thank you Daniel King Ian Foster Ruijie (Ray) Zhu Nathaniel Hudson Daniel Grzenda The University of Chicago

Deep Learning for Molecular Orbitals #machinelearning #compchem dx.doi.org/10.26434/chemr…

Great new work by Ruijie (Ray) Zhu Emad Tajkhorshid, PhD Santanu Chaudhuri E A Huerta et al @BeckmanInst Northwestern Engineering UChicagoCS Illinois Physics U of I School of Molecular and Cellular Biology-'End-to-end #AI framework for interpretable prediction of molecular and....'- bit.ly/3NvUFOD #machinelearning #compchem #HPC