CPC G16C 20/40 (2019.02) [G06N 3/086 (2013.01); G16C 20/70 (2019.02)] | 9 Claims |
1. A method of generating a chemical structure by using a neural network apparatus, the method comprising:
inputting a descriptor of a chemical structure to a trained neural network that generates a property value of a property of the chemical structure, the descriptor of the chemical structure representing structural characteristics of the chemical structure and the property of the chemical structure being a characteristic possessed by the chemical structure;
determining an expression region for expressing the property in the descriptor, the expression region comprising a first bit position in the descriptor, wherein the descriptor comprises the expression region and a second bit position outside the expression region; and
generating a new chemical structure by modifying a partial structure in the chemical structure, the partial structure corresponding to the expression region,
wherein the determining the expression region comprises the determining the expression region by applying a layer-wise relevance propagation (LRP) technique to a deep neural network in the trained neural network.
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