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physics.comp-ph2018
Analysis of Atomistic Representations Using Weighted Skip-Connections
Kim A. Nicoli, Pan Kessel, Michael Gastegger +1
In this work, we extend the SchNet architecture by using weighted skip connections to assemble the final representation. This enables us to study the relative importance of each in…
physics.comp-ph2018
SchNetPack: A Deep Learning Toolbox For Atomistic Systems
K. T. Schütt, P. Kessel, M. Gastegger +3
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 molecule…