Judging Chemical Reaction Practicality From Positive Sample only Learning (1904.09824v1)

Abstract: Chemical reaction practicality is the core task among all symbol intelligence based chemical information processing, for example, it provides indispensable clue for further automatic synthesis route inference. Considering that chemical reactions have been represented in a language form, we propose a new solution to generally judge the practicality of organic reaction without considering complex quantum physical modeling or chemistry knowledge. While tackling the practicality judgment as a machine learning task from positive and negative (chemical reaction) samples, all existing studies have to carefully handle the serious insufficiency issue on the negative samples. We propose an auto-construction method to well solve the extensively existed long-term difficulty. Experimental results show our model can effectively predict the practicality of chemical reactions, which achieves a high accuracy of 99.76\% on real large-scale chemical lab reaction practicality judgment.