notesum.ai

Published at December 6

Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases

cs.LG

cs.AI

q-bio.QM

Released Date: December 6, 2024

Authors: Krzysztof Maziarz¹, Guoqing Liu¹, Hubert Misztela², Aleksei Kornev², Piotr Gaiński¹, Holger Hoefling², Mike Fortunato², Rishi Gupta², Marwin Segler¹

Aff.: ¹Microsoft Research AI for Science; ²Novartis Biomedical Research

Arxiv: http://arxiv.org/pdf/2412.05269v1

	Model	top-1	top-3	top-5	top-10	top-20	top-50
●	LocalRetro^†	39.1%	53.3%	58.4%	63.7%	67.5%	70.7%
	NeuralSym	44.1%	61.4%	66.6%	71.5%	74.6%	77.1%
	Chimera ${}_{\text{TB}}$ (NeuralLoc)^∗	46.2%	62.0%	66.7%	71.2%	74.7%	77.7%
○	R-SMILES^†	48.9%	66.6%	72.0%	76.4%	80.4%	83.1%
	Chimera ${}_{\text{TF}}$ (R-SMILES 2)^∗	51.1%	68.1%	73.3%	78.2%	81.6%	84.8%
	RetroWISE^†	52.3%	68.7%	73.5%	77.9%	80.9%	83.6%
☉	Chimera^∗	51.4%	69.5%	74.6%	79.5%	82.8%	85.6%