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  • Rapid prediction of conformationally-dependent DFT-level descriptors using graph neural networks for carboxylic acids and alkyl amines

This content will become publicly available on January 15, 2026

Title: Rapid prediction of conformationally-dependent DFT-level descriptors using graph neural networks for carboxylic acids and alkyl amines
DFT-level descriptor libraries were constructed to train 2D and 3D graph neural networks for on the-fly the prediction of carboxylic acid and alkyl amine descriptors suitable for statistical modeling of medicinally relevant molecules.  more » « less
Award ID(s):
2202693
PAR ID:
10570108
Author(s) / Creator(s):
; ; ; ; ; ;
Publisher / Repository:
Royal Society of Chemistry
Date Published:
Journal Name:
Digital Discovery
Volume:
4
Issue:
1
ISSN:
2635-098X
Page Range / eLocation ID:
222 to 233
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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