Data science models, although successful in a number of commercial domains, have had limited applicability in scientific problems involving complex physical phenomena. Theory-guided data science (TGDS) is an emerging paradigm that aims to leverage the wealth of scientific knowledge for improving the effectiveness of data science models in enabling scientific discovery. The overarching vision of TGDS is to introduce scientific consistency as an essential component for learning generalizable models. Further, by producing scientifically interpretable models, TGDS aims to advance our scientific understanding by discovering novel domain insights. Indeed, the paradigm of TGDS has started to gain prominence in a number of scientific disciplines such as turbulence modeling, material discovery, quantum chemistry, bio-medical science, bio-marker discovery, climate science, and hydrology. In this paper, we formally conceptualize the paradigm of TGDS and present a taxonomy of research themes in TGDS. We describe several approaches for integrating domain knowledge in different research themes using illustrative examples from different disciplines. We also highlight some of the promising avenues of novel research for realizing the full potential of theory-guided data science.

In this paper, we present a new hypergraphpartitioning algorithm that is based on the multilevel paradigm. In the multilevel paradigm, a sequence of successively coarser hypergraphs is constructed. A bisection of the smallest hypergraph is computed and it is used to obtain a bisection of the original hypergraph by successively projecting and refining the bisection to the next level finer hypergraph. We have developed new hypergraph coarsening strategies within the multilevel framework. We evaluate their performance both in terms of the size of the hyperedge cut on the bisection, as well as on the run time for a number of very large scale integration circuits. Our experiments show that our multilevel hypergraph-partitioning algorithm produces high-quality partitioning in a relatively small amount of time. The quality of the partitionings produced by our scheme are on the average 6%-23% better than those produced by other state-of-the-art schemes. Furthermore, our partitioning algorithm is significantly faster, often requiring 4-10 times less time than that required by the other schemes. Our multilevel hypergraph-partitioning algorithm scales very well for large hypergraphs. Hypergraphs with over 100 000 vertices can be bisected in a few minutes on today's workstations. Also, on the large hypergraphs, our scheme outperforms other schemes (in hyperedge cut) quite consistently with larger margins (9%-30%).Index Terms-Circuit partitioning, hypergraph partitioning, multilevel algorithms.

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Abstract-Given a collection of Boolean spatial features, the colocation pattern discovery process finds the subsets of features frequently located together. For example, the analysis of an ecology data set may reveal symbiotic species. The spatial colocation rule problem is different from the association rule problem since there is no natural notion of transactions in spatial data sets which are embedded in continuous geographic space. In this paper, we provide a transaction-free approach to mine colocation patterns by using the concept of proximity neighborhood. A new interest measure, a participation index, is also proposed for spatial colocation patterns. The participation index is used as the measure of prevalence of a colocation for two reasons. First, this measure is closely related to the cross-K function, which is often used as a statistical measure of interaction among pairs of spatial features. Second, it also possesses an antimonotone property which can be exploited for computational efficiency. Furthermore, we design an algorithm to discover colocation patterns. This algorithm includes a novel multiresolution pruning technique. Finally, experimental results are provided to show the strength of the algorithm and design decisions related to performance tuning.

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Abstract. Evacuation planning is critical for numerous important applications, e.g. disaster emergency management and homeland defense preparation. Efficient tools are needed to produce evacuation plans that identify routes and schedules to evacuate affected populations to safety in the event of natural disasters or terrorist attacks. The existing linear programming approach uses time-expanded networks to compute the optimal evacuation plan and requires a user-provided upper bound on evacuation time. It suffers from high computational cost and may not scale up to large transportation networks in urban scenarios. In this paper we present a heuristic algorithm, namely Capacity Constrained Route Planner(CCRP), which produces sub-optimal solution for the evacuation planning problem. CCRP models capacity as a time series and uses a capacity constrained routing approach to incorporate route capacity constraints. It addresses the limitations of linear programming approach by using only the original evacuation network and it does not require prior knowledge of evacuation time. Performance evaluation on various network configurations shows that the CCRP algorithm produces high quality solutions, and significantly reduces the computational cost compared to linear programming approach that produces optimal solutions. CCRP is also scalable to the number of evacuees and the size of the network.

Explosive growth in geospatial and temporal data as well as the emergence of new technologies emphasize the need for automated discovery of spatiotemporal knowledge. Spatiotemporal data mining studies the process of discovering interesting and previously unknown, but potentially useful patterns from large spatiotemporal databases. It has broad application domains including ecology and environmental management, public safety, transportation, earth science, epidemiology, and climatology. The complexity of spatiotemporal data and intrinsic relationships limits the usefulness of conventional data science techniques for extracting spatiotemporal patterns. In this survey, we review recent computational techniques and tools in spatiotemporal data mining, focusing on several major pattern families: spatiotemporal outlier, spatiotemporal coupling and tele-coupling, spatiotemporal prediction, spatiotemporal partitioning and summarization, spatiotemporal hotspots, and change detection. Compared with other surveys in the literature, this paper emphasizes the statistical foundations of spatiotemporal data mining and provides comprehensive coverage of computational approaches for various pattern families.ISPRS Int. J. Geo-Inf. 2015, 4 2307We also list popular software tools for spatiotemporal data analysis. The survey concludes with a look at future research needs.