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GNoME

Scaling deep learning for materials discovery

Paper title Scaling deep learning for materials discovery

Merchant et al. (Google DeepMind) · Materials & chemistry · Public: code, data

Paper doi.org⁠

GNoME trains graph networks to predict the energy of a crystal, uses them to filter candidate structures and compositions, checks the survivors with DFT, and feeds the DFT results back as training data over six rounds of active learning.

Published
Nature

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