休闲
发表于 2025-4-1 03:38:53
Visualization of Chemical Databases Using the Singular Value Decomposition and Truncated-Newton Minyses and drug design applications. The compounds in the database are described as vectors in the high-dimensional space of chemical descriptors. The algorithm is based on the singular value decomposition (SVD) combined with a minimization procedure implemented with the efficient truncated-Newton pro
性学院
发表于 2025-4-1 06:48:39
Optimization of Carbon and Silicon Cluster Geometry for Tersoff Potential using Differential Evolutoration and localization of search, periodically uses topographical information on the objective function, in particular the ..-nearest neighbour graph. The algorithm is tested on hard practical problems from computational chemistry. These are the problems of semi-empirical many-body potential energ
Anonymous
发表于 2025-4-1 13:13:48
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