On the space of Laplace transformable distributions.

We show that the space of Laplace transformable distributions, where is a non-empty convex open set, is an ultrabornological (PLS)-space. Moreover, we determine an explicit topological predual of .

Colombeau algebras without asymptotics.

We present a construction of algebras of generalized functions of Colombeau-type which, instead of asymptotic estimates with respect to a regularization parameter, employs only topological estimates on certain spaces of kernels for its definition.

Melting point prediction employing k-nearest neighbor algorithms and genetic parameter optimization.

We have applied the k-nearest neighbor (kNN) modeling technique to the prediction of melting points. A data set of 4119 diverse organic molecules (data set 1) and an additional set of 277 drugs (data set 2) were used to compare performance in different regions of chemical space, and we investigated the influence of the number of nearest neighbors using different types of molecular descriptors. To compute the prediction on the basis of the melting temperatures of the nearest neighbors, we used four different methods (arithmetic and geometric average, inverse distance weighting, and exponential weighting), of which the exponential weighting scheme yielded the best results.