Physics-based representations for machine learning properties of chemical reactions.
Puck van GerwenAlberto FabrizioMatthew D. WodrichClémence CorminboeufPublished in: Mach. Learn. Sci. Technol. (2022)
Keyphrases
- machine learning
- chemical reactions
- chemical reaction
- desirable properties
- explanation based learning
- computer vision
- machine learning approaches
- structural properties
- machine learning algorithms
- probability models
- reinforcement learning
- artificial intelligence
- information retrieval
- data sets
- supervised learning
- computational intelligence
- database
- learning systems
- machine learning methods
- inductive learning
- information extraction
- feature selection
- geometric models
- real time