notesum.ai

Published at December 4

Tango*: Constrained synthesis planning using chemically informed value functions

cs.CE

cs.AI

Released Date: December 4, 2024

Authors: Daniel Armstrong¹, Zlatko Joncev¹, Jeff Guo², Philippe Schwaller²

Aff.: ¹École Polytechnique Fédérale de Lausanne (EPFL); ²École Polytechnique Fédérale de Lausanne (EPFL), National Centre of Competence in Research (NCCR) Catalysis

Arxiv: http://arxiv.org/pdf/2412.03424v1

Algorithm	USPTO-190		Pistachio Reachable		Pistachio Hard
	Route Length (61 Routes)	Wall Clock Time (s)	Route Length (114 Routes)	Wall Clock Time (s)	Route Length (36 Routes)	Wall Clock Time (s)
Retro*	5.30	58.1	4.64	10.2	4.67	56.3
Retro* + D	5.56	64.1	4.67	8.3	4.67	55.2
DESP-F2E	5.13	66.5	4.51	8.6	4.56	56.3
DESP-F2F	5.51	109.4	4.46	8.2	4.44	61.8
Tango(1, 0)*	5.06	55.8	4.56	5.8	4.67	47.5
Tango-F2E	4.44	75.3	4.24	6.5	4.29	54.2
Tango-F2F	5.06	146.4	4.04	4.9	4.40	72.8