Naslov
Machine Learning in Chemistry

Autori
Stepanić, Višnja

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
XIV. susret mladih kemijskih inženjera : knjiga sažetaka = XIV Meeting of Young Chemical Engineers : Book of Abstracts / Žižek, Krunoslav ; Katančić, Zvonimir ; Kovačić, Marin - Zagreb : Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI), 2022, 32-32

Skup
XIV. susret mladih kemijskih inženjera (SMLKI 2022)

Mjesto i datum
Zagreb, Hrvatska, 24.02.2022. - 25.02.2022

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Machine learning ; Chemoinformatics ; QSAR ; biological activities

Sažetak
Machine learning (ML) approaches are widely used to analyze and model various types of problems, including those related to chemistry. The basic premise is to have a large enough and reliable dataset that is used for training and testing a predictive model. In the presentation, the process of selecting ML methods (like Random Forest or Graph Neural Network) and building predictive models will be demonstrated in the field of design of novel chemicals with biological activities, such as drugs and agrochemicals.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Biologija

POVEZANOST RADA