Matches in SemOpenAlex for { <https://semopenalex.org/work/W4221148789> ?p ?o ?g. }
Showing items 1 to 58 of
58
with 100 items per page.
- W4221148789 abstract "We propose a framework using normalizing-flow based models, SELF-Referencing Embedded Strings, and multi-objective optimization that efficiently generates small molecules. With an initial training set of only 100 small molecules, FastFlows generates thousands of chemically valid molecules in seconds. Because of the efficient sampling, substructure filters can be applied as desired to eliminate compounds with unreasonable moieties. Using easily computable and learned metrics for druglikeness, synthetic accessibility, and synthetic complexity, we perform a multi-objective optimization to demonstrate how FastFlows functions in a high-throughput virtual screening context. Our model is significantly simpler and easier to train than autoregressive molecular generative models, and enables fast generation and identification of druglike, synthesizable molecules." @default.
- W4221148789 created "2022-04-03" @default.
- W4221148789 creator A5039641760 @default.
- W4221148789 creator A5043450560 @default.
- W4221148789 creator A5090160831 @default.
- W4221148789 date "2022-01-28" @default.
- W4221148789 modified "2023-09-29" @default.
- W4221148789 title "FastFlows: Flow-Based Models for Molecular Graph Generation" @default.
- W4221148789 doi "https://doi.org/10.48550/arxiv.2201.12419" @default.
- W4221148789 hasPublicationYear "2022" @default.
- W4221148789 type Work @default.
- W4221148789 citedByCount "1" @default.
- W4221148789 countsByYear W42211487892023 @default.
- W4221148789 crossrefType "posted-content" @default.
- W4221148789 hasAuthorship W4221148789A5039641760 @default.
- W4221148789 hasAuthorship W4221148789A5043450560 @default.
- W4221148789 hasAuthorship W4221148789A5090160831 @default.
- W4221148789 hasBestOaLocation W42211487891 @default.
- W4221148789 hasConcept C11413529 @default.
- W4221148789 hasConcept C132525143 @default.
- W4221148789 hasConcept C149782125 @default.
- W4221148789 hasConcept C151730666 @default.
- W4221148789 hasConcept C159877910 @default.
- W4221148789 hasConcept C177264268 @default.
- W4221148789 hasConcept C199360897 @default.
- W4221148789 hasConcept C2779343474 @default.
- W4221148789 hasConcept C33923547 @default.
- W4221148789 hasConcept C41008148 @default.
- W4221148789 hasConcept C80444323 @default.
- W4221148789 hasConcept C86803240 @default.
- W4221148789 hasConceptScore W4221148789C11413529 @default.
- W4221148789 hasConceptScore W4221148789C132525143 @default.
- W4221148789 hasConceptScore W4221148789C149782125 @default.
- W4221148789 hasConceptScore W4221148789C151730666 @default.
- W4221148789 hasConceptScore W4221148789C159877910 @default.
- W4221148789 hasConceptScore W4221148789C177264268 @default.
- W4221148789 hasConceptScore W4221148789C199360897 @default.
- W4221148789 hasConceptScore W4221148789C2779343474 @default.
- W4221148789 hasConceptScore W4221148789C33923547 @default.
- W4221148789 hasConceptScore W4221148789C41008148 @default.
- W4221148789 hasConceptScore W4221148789C80444323 @default.
- W4221148789 hasConceptScore W4221148789C86803240 @default.
- W4221148789 hasLocation W42211487891 @default.
- W4221148789 hasOpenAccess W4221148789 @default.
- W4221148789 hasPrimaryLocation W42211487891 @default.
- W4221148789 hasRelatedWork W1480922982 @default.
- W4221148789 hasRelatedWork W2028868645 @default.
- W4221148789 hasRelatedWork W2333698505 @default.
- W4221148789 hasRelatedWork W2351491280 @default.
- W4221148789 hasRelatedWork W2355215981 @default.
- W4221148789 hasRelatedWork W2371447506 @default.
- W4221148789 hasRelatedWork W2376345092 @default.
- W4221148789 hasRelatedWork W2386767533 @default.
- W4221148789 hasRelatedWork W303980170 @default.
- W4221148789 hasRelatedWork W76894243 @default.
- W4221148789 isParatext "false" @default.
- W4221148789 isRetracted "false" @default.
- W4221148789 workType "article" @default.