Physical review. A/Physical review, A · 2017 · 172 citations · 51 references
Natural SciencesComputer SciencePhysicsComputational ChemistryMachine LearningTheoretical ChemistryAb Initio MethodsChemical PotentialComputational Quantum MechanicsDeep LearningNeural NetworksQuantum Machine LearningAccuracyElectronic Property PredictionMean Absolute ErrorMolecular Energy PredictionNeural Network ModelingQuantum Chemical ModelingRandom PotentialsTwo-dimensional Electrostatics
A deep (convolutional) neural network is trained to predict the ground-state energy of an electron in two-dimensional potentials. The machinery of deep learning is developed to learn the mapping between potential and energy, which bypasses the need to numerically solve the Schr\"odinger equation and the need for computing wave functions.
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