Structure identification in relational data

This paper presents several investigations into the prospects for identifying meaningful structures in empirical data, namely, structures permitting effective organization of the data to meet requirements of future queries. We propose a general framework whereby the notion of identifiability is given a precise formal definition similar to that of learnability. Using this framework, we then explore if a tractable procedure exists for deciding whether a given relation is decomposable into a constraint network or a CNF theory with desirable topology and, if the answer is positive, identifying the desired decomposition. Finally, we address the problem of expressing a given relation as a Horn theory and, if this is impossible, finding the best k-Horn approximation to the given relation. We show that both problems can be solved in time polynomial in the length of the data

On the Usability of Probably Approximately Correct Implication Bases

We revisit the notion of probably approximately correct implication bases from the literature and present a first formulation in the language of formal concept analysis, with the goal to investigate whether such bases represent a suitable substitute for exact implication bases in practical use-cases. To this end, we quantitatively examine the behavior of probably approximately correct implication bases on artificial and real-world data sets and compare their precision and recall with respect to their corresponding exact implication bases. Using a small example, we also provide qualitative insight that implications from probably approximately correct bases can still represent meaningful knowledge from a given data set.Comment: 17 pages, 8 figures; typos added, corrected x-label on graph

On the optimal contact potential of proteins

We analytically derive the lower bound of the total conformational energy of a protein structure by assuming that the total conformational energy is well approximated by the sum of sequence-dependent pairwise contact energies. The condition for the native structure achieving the lower bound leads to the contact energy matrix that is a scalar multiple of the native contact matrix, i.e., the so-called Go potential. We also derive spectral relations between contact matrix and energy matrix, and approximations related to one-dimensional protein structures. Implications for protein structure prediction are discussed.Comment: 5 pages, text onl

The Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks

We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from electron density. The output of the network is used as a non-local correction to the conventional local and semi-local kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. Numerical noise inherited from the non-linearity of the neural network is identified as the major challenge for the model. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models