“…Deep learning and generative artificial intelligence have recently made unprecedented advances in computational biology 11,24,25 . Generative deep learning has been successful for the sampling of protein conformations 25 , such as long short-term memory (LSTM) 26 , autoencoders (AEs) 27,28 , variational autoencoders (VAEs) 29–33 , generative adversarial networks (GANs) 31,34 , score-based models 35 , energy-based models 36 , Transformer 31,37,38 , and active learning 33 . Training of deep generative models relies on conformations extracted from molecular dynamics simulations.…”