A combined generative model, ML potential, and graph neural network pipeline expands the Alexandria database by 1.3 million DFT-validated compounds with 99% success near the convex hull and releases training data for universal force fields.
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AI-Driven Expansion and Application of the Alexandria Database
A combined generative model, ML potential, and graph neural network pipeline expands the Alexandria database by 1.3 million DFT-validated compounds with 99% success near the convex hull and releases training data for universal force fields.