Reverse problem formulation approach to molecular design using property operators based on signature descriptors

Robust chemical product design via fuzzy optimisation approach

“…Hence, by writing a molecule in terms of signature, GC methods and TIs with different mathematical formulations can now be expressed and utilised on a common platform. As target properties in a product design problem might not be able to be estimated by using only a single class of property prediction models, the application of molecular signature is important for chemical product design problem which involve multiple property targets (Chemmangattuvalappil et al, 2010). In this work, signature-based molecular design algorithm developed by Chemmangattuvalappil et al (2010) is adapted to represent different classes of property prediction models in solving an inverse chemical product design problem.…”

“…The developed methodology incorporated different TIs as structural descriptors and solved the design problem while considering the effect of property prediction model uncertainty by using multivariate probability density distributions. Chemmangattuvalappil et al (2010) later solved the design problem as a single objective optimisation problem. By writing the target properties described by GC methods and TIs in terms of molecular signatures, the developed approach utilised different classes of property prediction models in solving the design problem.…”

“…Molecular signature-based inverse design algorithm developed by Chemmangattuvalappil et al (2010) is adapted in this work to design chemical products that fulfil customers' requirements as it allows the utilisation of different classes of property prediction models in a product design problem. In a product design problem, customers' needs can be expressed in terms of property specifications.…”

“…Step 10: Develop structural constraints to ensure the formation of a complete molecular structure (Chemmangattuvalappil et al, 2010). Step 11: Define the objective function and solve the overall model by using max-min aggregation approach as discussed in Section 2.1 to determine the optimal solution with maximised least satisfied degree of satisfaction.…”

Image Dehazing with Dark Channel Prior and Novel Estimation Model

“…Future work will try to figure out a better way to estimate atmospheric light to solve the problem that the color of the image is changed to some extent (e.g., Figure 4 (e)). In addition, some reverse problem based mathematical tools are still needed such as the literatures of [13][14][15][16][17][18][19][20]. Image dehazing issue in urgently needed to be dealt with and find out for a more robust and effective solution.…”