RGB Lab @ MIT
@rgblabmit.bsky.social
Official Twitter for the Gómez-Bombarelli group at MIT DMSE | We use atomistic simulations and ML for accelerated materials design | Managed by group members.
http://gomezbombarelli.mit.edu
http://gomezbombarelli.mit.edu
We also find that previously-parameterized classical potentials model two separate anion polarization states that drastically influence resulting lithium solvation and transference.
February 25, 2025 at 8:01 PM
We also find that previously-parameterized classical potentials model two separate anion polarization states that drastically influence resulting lithium solvation and transference.
We introduce a low-data ML framework to predict classical interatomic potentials, showing strong agreement with experimental findings and DFT polymer backbone energy barriers. We use orders of magnitude less DFT training. All thanks to chemistry-informed symmetry and charge regularization terms.
February 25, 2025 at 8:00 PM
We introduce a low-data ML framework to predict classical interatomic potentials, showing strong agreement with experimental findings and DFT polymer backbone energy barriers. We use orders of magnitude less DFT training. All thanks to chemistry-informed symmetry and charge regularization terms.
