“…The increasing amounts of data, as well as limited time and resources for processing and analysis, are not only a challenge in the field of biomolecular simulations. ML methods have gained enormous interest in recent years and are now applied in a wide range of research areas within biology, medicine, and health care ( 1 , 2 , 3 ) such as genomics ( 4 ), network biology ( 5 ), drug discovery ( 6 ), and medical imaging ( 7 , 8 ). In molecular simulations, such methods have, for example, eminently been used to enhance sampling by identifying CVs or the intrinsic dimensionality of biomolecular system in a data-driven manner ( 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 ), as an interpolation or exploratory tool for generating new protein conformations ( 23 , 31 , 32 ), as well as providing a framework for learning biomolecular states and kinetics ( 11 , 33 , 34 ).…”