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The rise of the machines in chemistry.
- Source :
-
Magnetic resonance in chemistry : MRC [Magn Reson Chem] 2022 Nov; Vol. 60 (11), pp. 1044-1051. Date of Electronic Publication: 2022 Aug 29. - Publication Year :
- 2022
-
Abstract
- The use of artificial intelligence and, more specifically, deep learning methods in chemistry is becoming increasingly common. Applications in informatics fields, such as cheminformatics and proteomics, structural biology, and spectroscopy, including NMR, are on the rise. Recent developments in model architectures, such as graph convolutional neural networks and transformers, have been enabled by advancements in computational hardware and software. However, model architectures with more predictive power often require larger amounts of training data, which can be challenging to acquire, but this requirement can be mitigated through techniques like pretraining and fine-tuning. In spite of these successes, challenges remain, such as normalization and scaling of data, availability of experimentally acquired data, and model explainability.<br /> (© 2022 John Wiley & Sons Ltd.)
- Subjects :
- Neural Networks, Computer
Software
Artificial Intelligence
Deep Learning
Subjects
Details
- Language :
- English
- ISSN :
- 1097-458X
- Volume :
- 60
- Issue :
- 11
- Database :
- MEDLINE
- Journal :
- Magnetic resonance in chemistry : MRC
- Publication Type :
- Academic Journal
- Accession number :
- 35976263
- Full Text :
- https://doi.org/10.1002/mrc.5304