Construction of Heuristic for Protein Structure Optimization Using Deep Reinforcement Learning
R. Hribar, J. Šilc, G. Papa
Bioinspired Optimization Methods and their Applications 2018 BIOMA 2018
Paris, France, 16-18 May, 2018
Deep neural networks are constructed that are able to partially solve a protein structure optimization problem. The networks are trained using reinforcement learning approach so that free energy of predicted protein structure is minimized. Free energy of a protein structure is calculated using generalized three-dimensional AB off-lattice protein model. This methodology can be applied to other classes of optimization problems and represents a step toward automatic heuristic construction using deep neural networks. Trained networks can be used to construct better initial populations for optimization. It is shown that differential evolution applied to protein structure optimization problem converges to better solutions when initial population is constructed in this way.
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