Novel graph machine based QSAR approach for the prediction of the adsorption enthalpies of alkanes on zeolites

Catalysis Today

Volumn 159, Issue 1, 2011, Pages 74-83

  Goulon, A ^a   Faraj, A ^a   Pirngruber, G ^a   Jacquin, M ^a   Porcheron, F ^a   Leflaive, P ^a   Martin, P ^b   Baron, G V ^b   Denayer, J F M ^b  

^a IFP ENERGIES NOUVELLES   (France)

^b VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

Author keywords

Alkanes; Graph machines; QSAR; QSPR; Zeolites

Indexed keywords

ADSORPTION BEHAVIOUR; ADSORPTION ENTHALPIES; ALKANES; BRANCHED ALKANES; DATA SETS; DESCRIPTORS; EXPERIMENTAL DATA; GRAPH MACHINE; MACHINE-LEARNING; MATHEMATICAL FUNCTIONS; MOLECULAR DESCRIPTORS; NEW APPROACHES; QSAR; QSPR; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP METHODS; STRUCTURED DATA; TRAINING SETS;

ADSORPTION; ENTHALPY; FORECASTING; FUNCTIONS; MOLECULES; PARAFFINS; SILICATE MINERALS;

ZEOLITES;

EID: 78650693546     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2010.07.029     Document Type: Conference Paper

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