SO(3)-Averaged Flow matching with reflow and distillation enables high-quality one-step molecular conformer generation, reporting new SOTA on GEOM-QM9 and strong one-step results on GEOM-Drugs.
Gfn2-xtb—an accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions
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Efficient Molecular Conformer Generation with SO(3)-Averaged Flow Matching and Reflow
SO(3)-Averaged Flow matching with reflow and distillation enables high-quality one-step molecular conformer generation, reporting new SOTA on GEOM-QM9 and strong one-step results on GEOM-Drugs.