A transferable recommender approach for selecting the best density functional approximations in chemical discovery.
Chenru DuanAditya NandyRalf MeyerNaveen ArunachalamHeather J. KulikPublished in: Nat. Comput. Sci. (2023)
Keyphrases
- molecular level
- recommender systems
- collaborative filtering
- functional analysis
- knowledge discovery
- scientific discovery
- closed form
- pattern discovery
- databases
- discovery process
- density function
- low density
- causal discovery
- approximation methods
- drug discovery
- arbitrary shape
- efficient computation
- probability density function
- similarity measure
- website
- information retrieval
- machine learning