FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4205137427> ?p ?o ?g. }

• W4205137427 endingPage "335" @default.
• W4205137427 startingPage "328" @default.
• W4205137427 abstract "Abstract Fluorophores play crucial roles in chemical and biological imaging. An efficient computational model that evaluates the electronic properties of molecules accurately would be a useful tool for discovering novel fluorophores. Tree‐based ensemble and graph neural network (GNN) methods have been regarded as attractive models for predicting molecular properties. Here, we present a benchmark test using three tree‐based ensemble methods (Random Forest, LightGBM, and XGBoost) and three GNNs (directed message passing neural network [D‐MPNN], attention message passing neural network [AMPNN], and DimeNet++) for predicting electronic transition properties such as excitation energies and oscillator strengths. From our benchmark, DimeNet++ was identified as the most accurate model to predict electronic transition properties. The average root mean square error of DimeNet++ for predicting the HOMO–LUMO gap was 0.11 eV whereas those of the other methods exceeded 0.3 eV. D‐MPNN predicted fastest without sacrificing accuracy. Our results show that DimeNet++ and D‐MPNN may serve as helpful evaluators for novel fluorophore design when combined with molecular generation methods." @default.
• W4205137427 created "2022-01-26" @default.
• W4205137427 creator A5003116915 @default.
• W4205137427 creator A5043879004 @default.
• W4205137427 creator A5066026979 @default.
• W4205137427 date "2022-01-10" @default.
• W4205137427 modified "2023-10-15" @default.
• W4205137427 title "A benchmark study of machine learning methods for molecular electronic transition: Tree‐based ensemble learning versus graph neural network" @default.
• W4205137427 cites W1678356000 @default.
• W4205137427 cites W1800437104 @default.
• W4205137427 cites W1975147762 @default.
• W4205137427 cites W1988037271 @default.
• W4205137427 cites W2000018820 @default.
• W4205137427 cites W2020524894 @default.
• W4205137427 cites W2022950330 @default.
• W4205137427 cites W2034097448 @default.
• W4205137427 cites W2073575395 @default.
• W4205137427 cites W2080635178 @default.
• W4205137427 cites W2088794999 @default.
• W4205137427 cites W2113242816 @default.
• W4205137427 cites W2147421370 @default.
• W4205137427 cites W2169678694 @default.
• W4205137427 cites W2200017991 @default.
• W4205137427 cites W2343462019 @default.
• W4205137427 cites W2594183968 @default.
• W4205137427 cites W2613900957 @default.
• W4205137427 cites W2914542247 @default.
• W4205137427 cites W2966357564 @default.
• W4205137427 cites W2967649043 @default.
• W4205137427 cites W3000478925 @default.
• W4205137427 cites W3004732066 @default.
• W4205137427 cites W3046264932 @default.
• W4205137427 cites W3093597902 @default.
• W4205137427 cites W3102449990 @default.
• W4205137427 cites W3110901318 @default.
• W4205137427 cites W3116202926 @default.
• W4205137427 cites W3138554248 @default.
• W4205137427 cites W3177828909 @default.
• W4205137427 cites W3186179742 @default.
• W4205137427 cites W3203714216 @default.
• W4205137427 cites W4212883601 @default.
• W4205137427 cites W4297957988 @default.
• W4205137427 doi "https://doi.org/10.1002/bkcs.12468" @default.
• W4205137427 hasPublicationYear "2022" @default.
• W4205137427 type Work @default.
• W4205137427 citedByCount "6" @default.
• W4205137427 countsByYear W42051374272022 @default.
• W4205137427 countsByYear W42051374272023 @default.
• W4205137427 crossrefType "journal-article" @default.
• W4205137427 hasAuthorship W4205137427A5003116915 @default.
• W4205137427 hasAuthorship W4205137427A5043879004 @default.
• W4205137427 hasAuthorship W4205137427A5066026979 @default.
• W4205137427 hasConcept C108583219 @default.
• W4205137427 hasConcept C113174947 @default.
• W4205137427 hasConcept C119857082 @default.
• W4205137427 hasConcept C132525143 @default.
• W4205137427 hasConcept C13280743 @default.
• W4205137427 hasConcept C134306372 @default.
• W4205137427 hasConcept C154945302 @default.
• W4205137427 hasConcept C169258074 @default.
• W4205137427 hasConcept C185798385 @default.
• W4205137427 hasConcept C205649164 @default.
• W4205137427 hasConcept C33923547 @default.
• W4205137427 hasConcept C41008148 @default.
• W4205137427 hasConcept C45942800 @default.
• W4205137427 hasConcept C50644808 @default.
• W4205137427 hasConcept C80444323 @default.
• W4205137427 hasConceptScore W4205137427C108583219 @default.
• W4205137427 hasConceptScore W4205137427C113174947 @default.
• W4205137427 hasConceptScore W4205137427C119857082 @default.
• W4205137427 hasConceptScore W4205137427C132525143 @default.
• W4205137427 hasConceptScore W4205137427C13280743 @default.
• W4205137427 hasConceptScore W4205137427C134306372 @default.
• W4205137427 hasConceptScore W4205137427C154945302 @default.
• W4205137427 hasConceptScore W4205137427C169258074 @default.
• W4205137427 hasConceptScore W4205137427C185798385 @default.
• W4205137427 hasConceptScore W4205137427C205649164 @default.
• W4205137427 hasConceptScore W4205137427C33923547 @default.
• W4205137427 hasConceptScore W4205137427C41008148 @default.
• W4205137427 hasConceptScore W4205137427C45942800 @default.
• W4205137427 hasConceptScore W4205137427C50644808 @default.
• W4205137427 hasConceptScore W4205137427C80444323 @default.
• W4205137427 hasFunder F4320311039 @default.
• W4205137427 hasFunder F4320322007 @default.
• W4205137427 hasFunder F4320322120 @default.
• W4205137427 hasIssue "3" @default.
• W4205137427 hasLocation W42051374271 @default.
• W4205137427 hasOpenAccess W4205137427 @default.
• W4205137427 hasPrimaryLocation W42051374271 @default.
• W4205137427 hasRelatedWork W2810053714 @default.
• W4205137427 hasRelatedWork W2968586400 @default.
• W4205137427 hasRelatedWork W3136979370 @default.
• W4205137427 hasRelatedWork W3211546796 @default.
• W4205137427 hasRelatedWork W4223564025 @default.
• W4205137427 hasRelatedWork W4281560664 @default.
• W4205137427 hasRelatedWork W4281616679 @default.
• W4205137427 hasRelatedWork W4318350883 @default.
• W4205137427 hasRelatedWork W4375930479 @default.

• next