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Published at October 22

Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability

cs.AI

Released Date: October 22, 2024

Authors: Nina Gubina¹, Andrei Dmitrenko², Gleb Solovev¹, Lyubov Yamshchikova¹, Oleg Petrov¹, Ivan Lebedev³, Nikita Serov¹, Grigorii Kirgizov¹, Nikolay Nikitin¹, Vladimir Vinogradov¹

Aff.: ¹ITMO University, St. Petersburg, Russia; ²ITMO University, St. Petersburg, Russia; D ONE AG, Zurich, Switzerland; ³Ivanovo State University of Chemistry and Technology, Ivanovo, Russia

Arxiv: https://arxiv.org/abs/2410.17005v1

Model	Property	Median probability ( $\uparrow$ )		$p_{adj}$	Novelty ( $\uparrow$ )
Model	Property	Generated	Optimized	$p_{adj}$	Novelty ( $\uparrow$ )
GAN	Unobstructed planes	0.82	0.82 (+0.0%)	-	0.68
	Orthogonal planes	0.37	0.39 (+5.4%)	2.68e-11
	H-bond bridging	0.62	0.69 (+11.3%)	1.05e-66
T-VAE	Unobstructed planes	0.82	0.82 (+0.0%)	-	0.72
	Orthogonal planes	0.38	0.40 (+5.3%)	2.71e-9
	H-bond bridging	0.64	0.69 (+7.8%)	1.76e-65
T-CVAE	Unobstructed planes	0.82	0.83 (+1.2%)	9.52e-05	0.60
	Orthogonal planes	0.38	0.39 (+2.6%)	1.88e-9
	H-bond bridging	0.64	0.69 (+7.8%)	1.82e-46