Inductive queries for a drug designing robot scientist

It is increasingly clear that machine learning algorithms need to be integrated in an iterative scientific discovery loop, in which data is queried repeatedly by means of inductive queries and where the computer provides guidance to the experiments that are being performed. In this chapter, we summarise several key challenges in achieving this integration of machine learning and data mining algorithms in methods for the discovery of Quantitative Structure Activity Relationships (QSARs). We introduce the concept of a robot scientist, in which all steps of the discovery process are automated; we discuss the representation of molecular data such that knowledge discovery tools can analyse it, and we discuss the adaptation of machine learning and data mining algorithms to guide QSAR experiments

Moving Object Trajectories Meta-Model And Spatio-Temporal Queries

In this paper, a general moving object trajectories framework is put forward to allow independent applications processing trajectories data benefit from a high level of interoperability, information sharing as well as an efficient answer for a wide range of complex trajectory queries. Our proposed meta-model is based on ontology and event approach, incorporates existing presentations of trajectory and integrates new patterns like space-time path to describe activities in geographical space-time. We introduce recursive Region of Interest concepts and deal mobile objects trajectories with diverse spatio-temporal sampling protocols and different sensors available that traditional data model alone are incapable for this purpose.Comment: International Journal of Database Management Systems (IJDMS) Vol.4, No.2, April 201

Incorporating Side Information in Probabilistic Matrix Factorization with Gaussian Processes

Probabilistic matrix factorization (PMF) is a powerful method for modeling data associated with pairwise relationships, finding use in collaborative filtering, computational biology, and document analysis, among other areas. In many domains, there is additional information that can assist in prediction. For example, when modeling movie ratings, we might know when the rating occurred, where the user lives, or what actors appear in the movie. It is difficult, however, to incorporate this side information into the PMF model. We propose a framework for incorporating side information by coupling together multiple PMF problems via Gaussian process priors. We replace scalar latent features with functions that vary over the space of side information. The GP priors on these functions require them to vary smoothly and share information. We successfully use this new method to predict the scores of professional basketball games, where side information about the venue and date of the game are relevant for the outcome.Comment: 18 pages, 4 figures, Submitted to UAI 201