Active Learning Boosts Machine-Learned Molecular Dynamics Models

A new RMS-driven loop added to CGSchNet raised the Wasserstein-1 metric by over 30% on the Chignolin protein benchmark, querying atomistic simulations when RMSD exceeds a threshold. getnews.me/active-learning-boosts-m... #activelearning #coarsegrained

🚨Our short review “Recent Advances in #MachineLearning and #CoarseGrained Potentials for #BiomolecularSimulations” has been accepted in @biophysj.bsky.social @cellpress.bsky.social!
Many thanks to all authors for their contributions! This was a fantastic collaboration!👏

www.cell.com/biophysj/ful...