Explicit probabilistic models for databases and networks

Recent work in data mining and related areas has highlighted the importance of the statistical assessment of data mining results. Crucial to this endeavour is the choice of a non-trivial null model for the data, to which the found patterns can be contrasted. The most influential null models proposed so far are defined in terms of invariants of the null distribution. Such null models can be used by computation intensive randomization approaches in estimating the statistical significance of data mining results. Here, we introduce a methodology to construct non-trivial probabilistic models based on the maximum entropy (MaxEnt) principle. We show how MaxEnt models allow for the natural incorporation of prior information. Furthermore, they satisfy a number of desirable properties of previously introduced randomization approaches. Lastly, they also have the benefit that they can be represented explicitly. We argue that our approach can be used for a variety of data types. However, for concreteness, we have chosen to demonstrate it in particular for databases and networks.Comment: Submitte

A machine learning route between band mapping and band structure

The electronic band structure (BS) of solid state materials imprints the multidimensional and multi-valued functional relations between energy and momenta of periodically confined electrons. Photoemission spectroscopy is a powerful tool for its comprehensive characterization. A common task in photoemission band mapping is to recover the underlying quasiparticle dispersion, which we call band structure reconstruction. Traditional methods often focus on specific regions of interests yet require extensive human oversight. To cope with the growing size and scale of photoemission data, we develop a generic machine-learning approach leveraging the information within electronic structure calculations for this task. We demonstrate its capability by reconstructing all fourteen valence bands of tungsten diselenide and validate the accuracy on various synthetic data. The reconstruction uncovers previously inaccessible momentum-space structural information on both global and local scales in conjunction with theory, while realizing a path towards integrating band mapping data into materials science databases

On the Complexity and Approximation of Binary Evidence in Lifted Inference

Lifted inference algorithms exploit symmetries in probabilistic models to speed up inference. They show impressive performance when calculating unconditional probabilities in relational models, but often resort to non-lifted inference when computing conditional probabilities. The reason is that conditioning on evidence breaks many of the model's symmetries, which can preempt standard lifting techniques. Recent theoretical results show, for example, that conditioning on evidence which corresponds to binary relations is #P-hard, suggesting that no lifting is to be expected in the worst case. In this paper, we balance this negative result by identifying the Boolean rank of the evidence as a key parameter for characterizing the complexity of conditioning in lifted inference. In particular, we show that conditioning on binary evidence with bounded Boolean rank is efficient. This opens up the possibility of approximating evidence by a low-rank Boolean matrix factorization, which we investigate both theoretically and empirically.Comment: To appear in Advances in Neural Information Processing Systems 26 (NIPS), Lake Tahoe, USA, December 201

Semantic distillation: a method for clustering objects by their contextual specificity

Techniques for data-mining, latent semantic analysis, contextual search of databases, etc. have long ago been developed by computer scientists working on information retrieval (IR). Experimental scientists, from all disciplines, having to analyse large collections of raw experimental data (astronomical, physical, biological, etc.) have developed powerful methods for their statistical analysis and for clustering, categorising, and classifying objects. Finally, physicists have developed a theory of quantum measurement, unifying the logical, algebraic, and probabilistic aspects of queries into a single formalism. The purpose of this paper is twofold: first to show that when formulated at an abstract level, problems from IR, from statistical data analysis, and from physical measurement theories are very similar and hence can profitably be cross-fertilised, and, secondly, to propose a novel method of fuzzy hierarchical clustering, termed \textit{semantic distillation} -- strongly inspired from the theory of quantum measurement --, we developed to analyse raw data coming from various types of experiments on DNA arrays. We illustrate the method by analysing DNA arrays experiments and clustering the genes of the array according to their specificity.Comment: Accepted for publication in Studies in Computational Intelligence, Springer-Verla