Multitask Deep Ensemble Prediction of Molecular Energetics in Solution: From Quantum Mechanics to Experimental Properties.
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DOI: 10.1021/acs.jctc.2c01024
Abstract: The past few years have witnessed significant advances in developing machine learning methods for molecular energetics predictions, including calculated electronic energies with high-level quantum mechanical methods and experimental properties, such as solvation free energy and… read more here.
Keywords: deep ensemble; molecular energetics; sphysnet ens5; experimental properties ... See more keywords