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Published at November 3

Conditional Latent Space Molecular Scaffold Optimization for Accelerated Molecular Design

q-bio.BM

cs.AI

cs.LG

Released Date: November 3, 2024

Authors: Onur Boyar¹, Hiroyuki Hanada², Ichiro Takeuchi³

Aff.: ¹Department of Mechanical Systems Engineering, Nagoya University; ²RIKEN; ³Department of Mechanical Systems Engineering, Nagoya University, RIKEN

Arxiv: http://arxiv.org/abs/2411.01423v1

Metric	Input	$\bm{\tau=0}$	$\bm{\tau=0.25}$	$\bm{\tau=0.50}$	$\bm{\tau=0.60}$
Max QED	0.8902	0.9480	0.9464	0.9437	0.9402
Mean QED	0.5876	0.6778	0.6715	0.6602	0.6434
Mean Imp.	-	21.43%	19.14%	16.08%	11.70%
Max Imp.	-	81.17%	114.57%	74.74%	72.41%