Machine Learning for Chemical Reactions.
Sign Up to like & getrecommendations! Published in 2021 at "Chemical reviews"
DOI: 10.1021/acs.chemrev.1c00033
Abstract: Machine learning (ML) techniques applied to chemical reactions have a long history. The present contribution discusses applications ranging from small molecule reaction dynamics to computational platforms for reaction planning. ML-based techniques can be particularly relevant… read more here.
Keywords: machine; machine learning; chemistry; chemical reactions ... See more keywords
Leveraging Transfer Learning and Chemical Principles toward Interpretable Materials Properties
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c00434
Abstract: Machine learning is emerging as a new paradigm to rationalize chemical properties for deepening our understanding of chemistry and providing instructive clues on better materials performance. While the complex architecture of machine learning contributes to… read more here.
Keywords: transfer learning; chemistry; leveraging transfer; chemical principles ... See more keywords
Machine learning for chemical discovery
Sign Up to like & getrecommendations! Published in 2020 at "Nature Communications"
DOI: 10.1038/s41467-020-17844-8
Abstract: Discovering chemicals with desired attributes is a long and painstaking process. Curated datasets containing reliable quantum-mechanical properties for millions of molecules are becoming increasingly available. The development of novel machine learning tools to obtain chemical… read more here.
Keywords: chemical discovery; machine learning; learning chemical;
Hybrid learning in Chemical Engineering: assessing the benefits of online labs as a supplement to traditional practices
Sign Up to like & getrecommendations! Published in 2025 at "Cogent Education"
DOI: 10.1080/2331186x.2025.2498124
Abstract: Abstract The COVID-19 pandemic prompted a rapid shift to online education, exposing both challenges and opportunities in teaching practices. This study evaluates the experiences of first-year Chemical Engineering students at the University of Manchester with… read more here.
Keywords: engineering; chemical engineering; learning chemical; hybrid learning ... See more keywords
DECIMER: towards deep learning for chemical image recognition
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Cheminformatics"
DOI: 10.1186/s13321-020-00469-w
Abstract: The automatic recognition of chemical structure diagrams from the literature is an indispensable component of workflows to re-discover information about chemicals and to make it available in open-access databases. Here we report preliminary findings in… read more here.
Keywords: chemical image; deep learning; recognition; image recognition ... See more keywords
Genetic optimization of mid-infrared filters for a machine learning chemical classifier.
Sign Up to like & getrecommendations! Published in 2022 at "Optics express"
DOI: 10.1364/oe.459067
Abstract: Miniaturized mid-infrared spectrometers present opportunities for applications that range from health monitoring to agriculture. One approach combines arrays of spectral filters with infrared photodetectors, called filter-array detector-array (FADA) microspectrometers. A paper recently reported a FADA… read more here.
Keywords: classifier; mid infrared; machine; learning chemical ... See more keywords