首页|Nanjing University of Science and Technology Researchers Publish New Data on Mac hine Learning (Discovery of high energy and stable prismane derivatives by the h igh-throughput computation and machine learning combined strategy)
Nanjing University of Science and Technology Researchers Publish New Data on Mac hine Learning (Discovery of high energy and stable prismane derivatives by the h igh-throughput computation and machine learning combined strategy)
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By a News Reporter-Staff News Editor at Robotics & Machine Learning Daily News Daily News-Investigators publish new report on ar tificial intelligence. According to news reporting from Nanjing, People's Republ ic of China, by NewsRx journalists, research stated, "Motivated by the excellent detonation performance of octanitrocubane, prismane is another potential backbo ne with high strain energy in energetic molecule design." Funders for this research include National Natural Science Foundation of China. The news correspondents obtained a quote from the research from Nanjing Universi ty of Science and Technology: "In this work, we aim to screen out candidates of highly energetic molecules from the space of prismane derivatives. The high-thro ughput computation (HTC) is performed based on 200 molecules derived from the mo lecule space of 1503 prismane derivatives with four substituents. Based on the c alculated results, the machine learning (ML) models of density, detonation veloc ity, detonation pressure, heat of formation and detonation heat are established, and thereby the performances of the remaining 1303 samples are predicted. It is found that the -NHNO2 group increases density, while both -NO2 and -C(NO2)3 gro ups promote detonation performances. Based on the detonation velocity and bond d issociation energy as criteria representing energy and molecular stability, four molecules were screened out with good detonation performance and acceptable the rmal stability."
Nanjing University of Science and Techno logyNanjingPeople's Republic of ChinaAsiaCyborgsEmerging TechnologiesMachine Learning
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