We haven't been keeping up lately... let's try to fix that! Our recent @jacs.acspublications.org publication introduces AMPv3-BMS25, the newest version of our neural-network potential for condensed-phase molecular simulations. #chemsky pubs.acs.org/doi/full/10....

Multiscale Neural Network Potential with Anisotropic Message Passing for the Fast and Accurate Simulation of Protein Dynamics and Enzymatic Reactions

We present the next generation of AMP, a neural network potential (NNP) with anisotropic message passing designed to study large biomolecular systems at DFT accuracy in the condensed phase using a mul...

pubs.acs.org

(1/4) The new neural network potential, AMPv3-BMS25, designed by the group of Prof. Sereina Riniker for efficient ML/MM simulations, pushes the boundaries of computational chemistry and serves as a powerful complement to generative models. @ethz.ch

Published this week, our review articles on machine learning interatomic potentials in @chimiajournal.bsky.social with @rinikerlab.bsky.social : doi.org/10.2533/chim... we put special emphasis on ML/MM approaches that further reduce computational costs compared to DFT #compchem #ml

Are you interested in any aspect of molecular chemistry? Come and joins us for the first Groningen Molecular Chemistry Symposium (GroMoChem): https://gromochem.web.rug.nl/ We have an excellent line-up of speakers, covering a broad range of topics. Additionally, if you are within 4 years of […]

Ever wanted to run MD simulations of entire proteins in water with DFT accuracy? Meet AMPv3-BMS25, the latest iteration of our AMP multiscale neural network potential by @rinikerlab.bsky.social Read more in the preprints: doi.org/10.26434/che... doi.org/10.26434/che...