notesum.ai

Published at November 25

Limeade: Let integer molecular encoding aid

cs.CE

Released Date: November 25, 2024

Authors: Shiqiang Zhang¹, Christian W. Feldmann², Frederik Sandfort², Miriam Mathea², Juan S. Campos¹, Ruth Misener¹

Aff.: ¹Imperial College London, London, UK; ²BASF SE, Ludwigshafen, Germany

Arxiv: http://arxiv.org/abs/2411.16623v1

Refer to caption

Symbol	Description	Value
$N$	number of heavy atoms	*
$F$	number of features	$15$
$N^{t}$	number of atom types	$4$
$N^{n}$	number of neighbors	$4$
$N^{h}$	number of hydrogen	$5$
$I^{t}$	indexes for $N^{t}$	$\{0,1,2,3\}$
$I^{n}$	indexes for $N^{n}$	$\{4,5,6,7\}$
$I^{h}$	indexes for $N^{h}$	$\{8,9,10,11,12\}$
$I^{db}$	index for double bond	$13$
$I^{tb}$	index for triple bond	$14$
$Atom$	atom types	$\{C,N,O,S\}$
$Cov$	covalences of atoms	$\{4,3,2,2\}$