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Generic mathematical programming formulation and solution for computer-aided molecular design
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DOI：10.1016/j.compchemeng.2015.04.022.png)
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Abstract
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This short communication presents a generic mathematical programming formulation for computer-aided molecular design (CAMD). A given CAMD problem, based on target properties, is formulated as a mixed integer linear/non-linear program (MILP/MINLP). The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation. It is shown that various CAMD problems can be formulated and solved through this model.(C) 2015 Elsevier Ltd. All rights reserved.
Keywords:
Molecular design
CAMD
Chemical structure
Group contribution
MILP/MINLP
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