Probabilistic and fuzzy reasoning in simple learning classifier systems

This paper is concerned with the general stimulus-response problem as addressed by a variety of simple learning c1assifier systems (CSs). We suggest a theoretical model from which the assessment of uncertainty emerges as primary concern. A number of representation schemes borrowing from fuzzy logic theory are reviewed, and sorne connections with a well-known neural architecture revisited. In pursuit of the uncertainty measuring goal, usage of explicit probability distributions in the action part of c1assifiers is advocated. Sorne ideas supporting the design of a hybrid system incorpo'rating bayesian learning on top of the CS basic algorithm are sketched

The pharmacophore kernel for virtual screening with support vector machines

We introduce a family of positive definite kernels specifically optimized for the manipulation of 3D structures of molecules with kernel methods. The kernels are based on the comparison of the three-points pharmacophores present in the 3D structures of molecul es, a set of molecular features known to be particularly relevant for virtual screening applications. We present a computationally demanding exact implementation of these kernels, as well as fast approximations related to the classical fingerprint-based approa ches. Experimental results suggest that this new approach outperforms state-of-the-art algorithms based on the 2D structure of mol ecules for the detection of inhibitors of several drug targets

Numerical Non-Linear Modelling Algorithm Using Radial Kernels on Local Mesh Support

Estimation problems are frequent in several fields such as engineering, economics, and physics, etc. Linear and non-linear regression are powerful techniques based on optimizing an error defined over a dataset. Although they have a strong theoretical background, the need of supposing an analytical expression sometimes makes them impractical. Consequently, a group of other approaches and methodologies are available, from neural networks to random forest, etc. This work presents a new methodology to increase the number of available numerical techniques and corresponds to a natural evolution of the previous algorithms for regression based on finite elements developed by the authors improving the computational behavior and allowing the study of problems with a greater number of points. It possesses an interesting characteristic: Its direct and clear geometrical meaning. The modelling problem is presented from the point of view of the statistical analysis of the data noise considered as a random field. The goodness of fit of the generated models has been tested and compared with some other methodologies validating the results with some experimental campaigns obtained from bibliography in the engineering field, showing good approximation. In addition, a small variation on the data estimation algorithm allows studying overfitting in a model, that it is a problematic fact when numerical methods are used to model experimental values.This research has been partially funded by the Spanish Ministry of Science, Innovation and Universities, grant number RTI2018-101148-B-I00