EquiReact: An equivariant neural network for chemical reactions.
Puck van GerwenKsenia R. BrilingCharlotte BunneVignesh Ram SomnathRubén LaplazaAndreas KrauseClémence CorminboeufPublished in: CoRR (2023)
Keyphrases
- chemical reactions
- neural network
- chemical reaction
- organic chemistry
- back propagation
- neural network is trained
- pattern recognition
- artificial neural networks
- neural network model
- recurrent neural networks
- multilayer perceptron
- network model
- fault diagnosis
- genetic algorithm
- self organizing maps
- fuzzy logic
- rotation invariant
- associative memory
- amino acids
- multi layer
- training process
- hybrid intelligent
- multiresolution
- decision trees
- machine learning