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Research Laboratory of Electronics, Massachusetts Institute of Technology, Cambridge, MA 02139, United States
MIT CSAIL2
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Remarkably, even incomplete or ill-conditioned descriptors can yield accurate atomic reconstructions, challenging the conventional wisdom about the necessity of high-dimensional feature sets.
Ditch the geometry-to-property map: this work uses the external potential as the primary input for machine learning models, unlocking a scalable and equivariant approach to predicting electronic structure.
