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Dmitrii N Rassokhin

Publications and source records attributed to Dmitrii N Rassokhin.

2 recordsLinked to original sources

A modified update rule for stochastic proximity embedding.

Recently, we described a fast self-organizing algorithm for embedding a set of objects into a low-dimensional Euclidean space in a way that preserves the intrinsic dimensionality and metric structure of the data [Proc. Natl. Acad. Sci. U.S.A. 99 (2002) 15869-15872]. The method, called stochastic proximity embedding (SPE), attempts to preserve the geodesic distances between the embedded objects, and scales linearly with the size of the data set. SPE starts with an initial configuration, and iteratively refines it by repeatedly selecting pairs of objects at random, and adjusting their coordinates so that their distances on the map match more closely their respective proximities. Here, we describe an alternative update rule that drastically reduces the number of calls to the random number generator and thus improves the efficiency of the algorithm.

Algorithms↗

A fractal approach for selecting an appropriate bin size for cell-based diversity estimation.

A novel approach for selecting an appropriate bin size for cell-based diversity assessment is presented. The method measures the sensitivity of the diversity index as a function of grid resolution, using a box-counting algorithm that is reminiscent of those used in fractal analysis. It is shown that the relative variance of the diversity score (sum of squared cell occupancies) of several commonly used molecular descriptor sets exhibits a bell-shaped distribution, whose exact characteristics depend on the distribution of the data set, the number of points considered, and the dimensionality of the feature space. The peak of this distribution represents the optimal bin size for a given data set and sample size. Although box counting can be performed in an algorithmically efficient manner, the ability of cell-based methods to distinguish between subsets of different spread falls sharply with dimensionality, and the method becomes useless beyond a few dimensions.

Journal Article↗