Approximations from Anywhere and General Rough Sets

Not all approximations arise from information systems. The problem of fitting approximations, subjected to some rules (and related data), to information systems in a rough scheme of things is known as the \emph{inverse problem}. The inverse problem is more general than the duality (or abstract representation) problems and was introduced by the present author in her earlier papers. From the practical perspective, a few (as opposed to one) theoretical frameworks may be suitable for formulating the problem itself. \emph{Granular operator spaces} have been recently introduced and investigated by the present author in her recent work in the context of antichain based and dialectical semantics for general rough sets. The nature of the inverse problem is examined from number-theoretic and combinatorial perspectives in a higher order variant of granular operator spaces and some necessary conditions are proved. The results and the novel approach would be useful in a number of unsupervised and semi supervised learning contexts and algorithms.Comment: 20 Pages. Scheduled to appear in IJCRS'2017 LNCS Proceedings, Springe

Intertemporal Choice of Fuzzy Soft Sets

This paper first merges two noteworthy aspects of choice. On the one hand, soft sets and fuzzy soft sets are popular models that have been largely applied to decision making problems, such as real estate valuation, medical diagnosis (glaucoma, prostate cancer, etc.), data mining, or international trade. They provide crisp or fuzzy parameterized descriptions of the universe of alternatives. On the other hand, in many decisions, costs and benefits occur at different points in time. This brings about intertemporal choices, which may involve an indefinitely large number of periods. However, the literature does not provide a model, let alone a solution, to the intertemporal problem when the alternatives are described by (fuzzy) parameterizations. In this paper, we propose a novel soft set inspired model that applies to the intertemporal framework, hence it fills an important gap in the development of fuzzy soft set theory. An algorithm allows the selection of the optimal option in intertemporal choice problems with an infinite time horizon. We illustrate its application with a numerical example involving alternative portfolios of projects that a public administration may undertake. This allows us to establish a pioneering intertemporal model of choice in the framework of extended fuzzy set theorie

Toward Fast and Reliable Potential Energy Surfaces for Metallic Pt Clusters by Hierarchical Delta Neural Networks.

Data-driven machine learning force fields (MLFs) are more and more popular in atomistic simulations and exploit machine learning methods to predict energies and forces for unknown structures based on the knowledge learned from an existing reference database. The latter usually comes from density functional theory calculations. One main drawback of MLFs is that physical laws are not incorporated in the machine learning models, and instead, MLFs are designed to be very flexible to simulate complex quantum chemistry potential energy surface (PES). In general, MLFs have poor transferability, and hence, a very large trainset is required to span all the target feature space to get a reliable MLF. This procedure becomes more troublesome when the PES is complicated, with a large number of degrees of freedom, in which building a large database is inevitable and very expensive, especially when accurate but costly exchange-correlation functionals have to be used. In this manuscript, we exploit a high-dimensional neural network potential (HDNNP) on Pt clusters of sizes from 6 to 20 as one example. Our standard level of energy calculation is DFT GGA (PBE) using a plane wave basis set. We introduce an approximate but fast level with the PBE functional and a minimal atomic orbital basis set, and then, a more accurate but expensive level, using a hybrid functional or nonlocal vdW functional and a plane wave basis set, is reliably predicted by learning the difference with HDNNP. The results show that such a differential approach (named ΔHDNNP) can deliver very accurate predictions (error <10 meV/atom) in reference to converged basis set energies as well as more accurate but expensive xc functionals. The overall speedup can be as large as 900 for a 20 atom Pt cluster. More importantly, ΔHDNNP shows much better transferability due to the intrinsic smoothness of the delta potential energy surface, and accordingly, one can use much smaller trainset data to obtain better accuracy than the conventional HDNNP. A multilayer ΔHDNNP is thus proposed to obtain very accurate predictions versus expensive nonlocal vdW functional calculations in which the required trainset is further reduced. The approach can be easily generalized to any other machine learning methods and opens a path to study the structure and dynamics of Pt clusters and nanoparticles

Hamiltonian Monte Carlo Without Detailed Balance

We present a method for performing Hamiltonian Monte Carlo that largely eliminates sample rejection for typical hyperparameters. In situations that would normally lead to rejection, instead a longer trajectory is computed until a new state is reached that can be accepted. This is achieved using Markov chain transitions that satisfy the fixed point equation, but do not satisfy detailed balance. The resulting algorithm significantly suppresses the random walk behavior and wasted function evaluations that are typically the consequence of update rejection. We demonstrate a greater than factor of two improvement in mixing time on three test problems. We release the source code as Python and MATLAB packages.Comment: Accepted conference submission to ICML 2014 and also featured in a special edition of JMLR. Since updated to include additional literature citation

Class Association Rules Mining based Rough Set Method

This paper investigates the mining of class association rules with rough set approach. In data mining, an association occurs between two set of elements when one element set happen together with another. A class association rule set (CARs) is a subset of association rules with classes specified as their consequences. We present an efficient algorithm for mining the finest class rule set inspired form Apriori algorithm, where the support and confidence are computed based on the elementary set of lower approximation included in the property of rough set theory. Our proposed approach has been shown very effective, where the rough set approach for class association discovery is much simpler than the classic association method.Comment: 10 pages, 2 figure