Search Results for author:
Found 3 papers, 2 papers with code
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation
Previous attempts to answer this question have, among other methods, given rise to semi-empirical quantum chemistry in minimal basis representation.
Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctions
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations.
SchNetPack: A Deep Learning Toolbox For Atomistic Systems
SchNetPack is a toolbox for the development and application of deep neural networks to the prediction of potential energy surfaces and other quantum-chemical properties of molecules and materials.
Computational Physics Chemical Physics
