Simultaneously improving reaction coverage and computational cost in automated reaction prediction tasks.
Qiyuan ZhaoBrett M. SavoiePublished in: Nat. Comput. Sci. (2021)
Keyphrases
- computational cost
- chemical reaction
- reaction diffusion
- semi automated
- neural network
- real world
- chemical reactions
- data sets
- computer assisted
- cellular automata
- data driven
- probability distribution
- multi agent
- bayesian networks
- similarity measure
- clustering algorithm
- multimedia
- genetic algorithm
- information retrieval