Inverse molecular design

Inverse molecular design has been implemented as an optimization method in theory, assisting the search for optimum chemical structures using global optimization algorithms. 

Here, is a notation for the operation of inverse molecular design. 6 denotes a molecular property (an observable), which is a functional of the... 

In this work, we focus on reviewing inverse molecular design based on hypersurfaces of molecular properties molecular structures that are constructed through direct calculations of molecular properties from variable Hamiltonians (for representing diiferent chemical structures). Alternatively, analogous hypersurfaces relating property and structure have been constructed based on statistical models for molecular properties with respect to sets of chosen molecular descriptors (for molecular structures or properties). Such hypersurfaces are used extensively for the inverse design based on quantitive structure activity relationship (QSAR). We refer interested readers to literature " on inverse QSAR, which is not the focus of this review. 

In molecular structure space, the Hamiltonian variables are associated with the atom types and their spatial arrangement.Different stochastic and deterministic optimization algorithms have been adapted to work in inverse molecular design methods. The choice of an optimization method depends on how the particular Hamiltonian, linking structure and property, is varied during a search (i.e. depends on the set of Hamiltonian parameters/variables that are varied). 

Genetic algorithms and Monte Carlo methods are commonly used as optimizers for inverse molecular design in discrete molecular structure space of chemically representable candidates. 

Zunger el al." adapted GAs for the purpose of inverse molecular design, and discovered structural motifs with optimal bandgaps in quaternary (In, Ga)(As, Sb) semiconductors. Hutchison el used GAs for optimizing organic polymers for photovoltaics. To shed light on how GAs are used for inverse molecular design, we review selected basic principles and current developments. 

Following the LCAP scheme in DFT, inverse molecular design methods have also been developed in the frameworks of tight-binding and semi-empirical " electronic structure theories. 

Inverse molecular design for nonlinear optical materials... 

Inverse molecular design for dye-sensitized solar cells... 

Even though there is ample room for improvement in TB-LCAP approaches for inverse molecular design such as relaxing the frozen molecular framework during the optimization and improving the smoothness... 

Volume 10 presents a composition of methodological reports on the one side and more applied theoretical works on the other side. Some of them even combine these two directions. We start with a review on inverse molecular design, a global-optimization approach for the discovery of new materials. On the other hand, we find reviews that deal with modelling the small scale, as, e.g., electron correlation and quantum dynamics. Besides these issues, the present volume contains papers on modelling reactive intermediates, polycyclic hydrocarbons, sulphide minerals, and dipole moments. 

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