SymDrift makes drifting models produce symmetry-invariant samples in one step via symmetrized coordinate drifts or G-invariant embeddings, outperforming prior one-shot baselines on molecular benchmarks and cutting compute by up to 40x.
High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions.Scientific Data, 9(1):417, 2022
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SymDrift: One-Shot Generative Modeling under Symmetries
SymDrift makes drifting models produce symmetry-invariant samples in one step via symmetrized coordinate drifts or G-invariant embeddings, outperforming prior one-shot baselines on molecular benchmarks and cutting compute by up to 40x.