Reposted by Thomas Plé
#compchem New preprint: "A Foundation Model for Accurate Atomistic Simulations in Drug Design"
FeNNix-Bio1, a foundation #machinelearning model for biosimulations
doi.org/10.26434/che...
#compchemsky #biosky
Great work by T. Plé & the teams @lct-umr7616.bsky.social & @qubit-pharma.bsky.social
doi.org
A Foundation Model for Accurate Atomistic Simulations in Drug Design
Neural network potentials now offer robust alternatives to electronic structure and empirical force fields computations for the on-the-fly production of the potential energy surfaces required in atomi...