The losses are defined as part of output definitions in the task config group ... SchNetPack 2.0: A neural network toolbox for atomistic machine learning. J. Chem. Phys. 2023, 158 (14): 144801.

Packages and tools for employing machine learning and data science in chemistry. amp - Is an open-source package designed to easily bring machine-learning to atomistic calculations. atom3d - Enables ...