1 code implementation • 6 Nov 2022 • Stefan Kuhn, Carlos Cobas, Agustin Barba, Simon Colreavy-Donnelly, Fabio Caraffini, Ricardo Moreira Borges
This paper presents a proof-of-concept method for classifying chemical compounds directly from NMR data without doing structure elucidation.
1 code implementation • 18 Mar 2021 • Stefan Kuhn, Eda Tumer, Simon Colreavy-Donnelly, Ricardo Moreira Borges
This is done using HSQC and HMBC spectra separately and in combination.
no code implementations • 19 Aug 2020 • Saul Calderon-Ramirez, Shengxiang-Yang, Armaghan Moemeni, David Elizondo, Simon Colreavy-Donnelly, Luis Fernando Chavarria-Estrada, Miguel A. Molina-Cabello
In this work we evaluate the performance of the semi-supervised deep learning architecture known as MixMatch using a very limited number of labelled observations and highly imbalanced labelled dataset.