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RGB Lab @ MIT

@rgblabmit.bsky.social
62 followers 20 following 4 posts

Official Twitter for the Gómez-Bombarelli group at MIT DMSE | We use atomistic simulations and ML for accelerated materials design | Managed by group members. gomezbombarelli.mit.edu

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RGB Lab @ MIT @rgblabmit.bsky.social · 25/02/2025
We also find that previously-parameterized classical potentials model two separate anion polarization states that drastically influence resulting lithium solvation and transference.
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RGB Lab @ MIT @rgblabmit.bsky.social · 25/02/2025
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.
A schematic of AutoBADDIE's workflow.
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RGB Lab @ MIT @rgblabmit.bsky.social · 22/01/2025
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