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.
Torsional diffusion for molecular conformer generation.Advances in neural information processing systems, 35:24240–24253
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EnFlow integrates flow-based conformer generation with energy landscape modeling to enable joint ensemble generation and ground-state identification using only 1-2 ODE steps.
EDDY adds diversity to diffusion-model samples by using kernel-based anti-symmetric pairwise drifts that preserve marginal distributions via Fokker-Planck symmetries, with practical approximations for expensive cases.
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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.
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Energy-Guided Generative Modeling for Low-Energy Molecular Structure Discovery
EnFlow integrates flow-based conformer generation with energy landscape modeling to enable joint ensemble generation and ground-state identification using only 1-2 ODE steps.
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Diverse Sampling in Diffusion Models with Marginal Preserving Particle Guidance
EDDY adds diversity to diffusion-model samples by using kernel-based anti-symmetric pairwise drifts that preserve marginal distributions via Fokker-Planck symmetries, with practical approximations for expensive cases.