发明名称 |
PROCEDE POUR DETERMINER UNE PROPRIETE PHYSIQUE OU CHIMIQUE D'UN COMPOSE MOLECULAIRE DE STRUCTURE MOLECULAIRE CONNUE |
摘要 |
<p>The method involves selecting a sub-set of molecular compounds from a database (Z-cand) based on a multidimensional descriptive analysis of molecular structures of the compounds. A parameterized function (g-theta) defined based on parameters of a vector is formed for each compound by graph machines. Physical/chemical property of the compound is experimentally measured. Value for each parameter is estimated such that, for each compound, the function gives a result equal to the corresponding measurement. The property of the compound is determined by forming the function and using the parameters.</p> |
申请公布号 |
FR2959332(B1) |
申请公布日期 |
2015.08.21 |
申请号 |
FR20100001753 |
申请日期 |
2010.04.23 |
申请人 |
IFP |
发明人 |
GOULON AURELIE;FARAJ ABDELAZIZ;PORCHERON FABIEN;JACQUIN MARC;DARTIGUELONGUE CYRIL;CRETON BENOIT |
分类号 |
G06N3/08;C07C215/20;G06F17/17;G06F17/40 |
主分类号 |
G06N3/08 |
代理机构 |
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代理人 |
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主权项 |
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地址 |
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