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Published at November 29

Riemannian Denoising Score Matching for Molecular Structure Optimization with Accurate Energy

cs.LG

physics.chem-ph

Released Date: November 29, 2024

Authors: Jeheon Woo¹, Seonghwan Kim¹, Jun Hyeong Kim¹, Woo Youn Kim²

Aff.: ¹Department of Chemistry, KAIST; ²Department of Chemistry, KAIST; AI Institute, KAIST

Arxiv: http://arxiv.org/pdf/2411.19769v1

Refer to caption

	RMSD (Å)		D-MAE (Å)		$\abs{\Delta E}$ (kcal/mol)
	Mean	Median	Mean	Median	Mean	Median
MMFF	0.200	0.137	0.0717	0.0571	7.386	4.215
DSM	0.166	0.091	0.0454	0.0280	1.560	0.816
R-DSM	0.104	0.031	0.0256	0.0095	0.806	0.177