In many domains, there is significant interest in capturing novel relationships between time series that represent activities recorded at different nodes of a highly complex system. In this paper, we introduce multipoles, a novel class of linear relationships between more than two time series. A multipole is a set of time series that have strong linear dependence among themselves, with the requirement that each time series makes a significant contribution to the linear dependence. We demonstrate that most interesting multipoles can be identified as cliques of negative correlations in a correlation network. Such cliques are typically rare in a real-world correlation network, which allows us to find almost all multipoles efficiently using a clique-enumeration approach. Using our proposed framework, we demonstrate the utility of multipoles in discovering new physical phenomena in two scientific domains: climate science and neuroscience. In particular, we discovered several multipole relationships that are reproducible in multiple other independent datasets and lead to novel domain insights.

This paper proposes a physics-guided recurrent neural network model (PGRNN) that combines RNNs and physics-based models to leverage their complementary strengths and improve the modeling of physical processes. Specifically, we show that a PGRNN can improve prediction accuracy over that of physical models, while generating outputs consistent with physical laws, and achieving good generalizability. Standard RNNs, even when producing superior prediction accuracy, often produce physically inconsistent results and lack generalizability. We further enhance this approach by using a pre-training method that leverages the simulated data from a physics-based model to address the scarcity of observed data. The PGRNN has the flexibility to incorporate additional physical constraints and we incorporate a density-depth relationship. Both enhancements further improve PGRNN performance. Although we present and evaluate this methodology in the context of modeling the dynamics of temperature in lakes, it is applicable more widely to a range of scientific and engineering disciplines where mechanistic (also known as process-based) models are used, e.g., power engineering, climate science, materials science, computational chemistry, and biomedicine.

This paper introduces a novel framework for combining scientific knowledge of physics-based models with neural networks to advance scientific discovery. This framework, termed as physics-guided neural network (PGNN), leverages the output of physics-based model simulations along with observational features to generate predictions using a neural network architecture. Further, this paper presents a novel framework for using physics-based loss functions in the learning objective of neural networks, to ensure that the model predictions not only show lower errors on the training set but are also scientifically consistent with the known physics on the unlabeled set. We illustrate the effectiveness of PGNN for the problem of lake temperature modeling, where physical relationships between the temperature, density, and depth of water are used to design a physics-based loss function. By using scientific knowledge to guide the construction and learning of neural networks, we are able to show that the proposed framework ensures better generalizability as well as scientific consistency of results.

In this paper, we investigate the multi-variate sequence classification problem from a multi-instance learning perspective. Real-world sequential data commonly show discriminative patterns only at specific time periods. For instance, we can identify a cropland during its growing season, but it looks similar to a barren land after harvest or before planting. Besides, even within the same class, the discriminative patterns can appear in different periods of sequential data. Due to such property, these discriminative patterns are also referred to as shifting patterns. The shifting patterns in sequential data severely degrade the performance of traditional classification methods without sufficient training data. We propose a novel sequence classification method by automatically mining shifting patterns from multi-variate sequence. The method employs a multi-instance learning approach to detect shifting patterns while also modeling temporal relationships within each multi-instance bag by an LSTM model to further improve the classification performance. We extensively evaluate our method on two real-world applications - cropland mapping and affective state recognition. The experiments demonstrate the superiority of our proposed method in sequence classification performance and in detecting discriminative shifting patterns.

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.

Statistical modeling of local precipitation involves understanding local, regional and global factors informative of precipitation variability in a region. Modern machine learning methods for feature selection can potentially be explored for identifying statistically significant features from pool of potential predictors of precipitation. In this work, we consider sparse regression, which simultaneously performs feature selection and regression, followed by random permutation tests for selecting dominant factors. We consider average winter precipitation over Great Lakes Region in order to identify its dominant influencing factors.Experiments show that global climate indices, computed at different temporal lags, offer predictive information for winter precipitation. Further, among the dominant factors identified using randomized permutation tests, multiple climate indices indicate the influence of geopotential height patterns on winter precipitation.Using composite analysis, we illustrate that certain patterns are indeed typical in high and low precipitation years, and offer plausible scientific reasons for variations in precipitation.Thus, feature selection methods can be useful in identifying influential climate processes and variables, and thereby provide useful hypotheses over physical mechanisms affecting local precipitation.

Mesoscale ocean eddies are a critical component of the Earth System as they dominate the ocean's kinetic energy and impact the global distribution of oceanic heat, salinity, momentum, and nutrients. Therefore, accurately representing these dynamic features is critical for our planet's sustainability. The majority of methods that identify eddies from satellite observations analyze the data in a frame-by-frame basis despite the fact that eddies are dynamic objects that propagate across space and time. We introduce the notion of spatio-temporal consistency to identify eddies in a continuous spatio-temporal field, to simultaneously ensure that the features detected are both spatially and temporally consistent. Our spatio-temporal consistency approach allows us to remove most of the expert criteria used in traditional methods to reduce false negatives. The removal of arbitrary heuristics enables us to render more complete eddy dynamics by identifying smaller and longer lived eddies compared to existing methods.

Protein interaction networks are a promising type of data for studying complex biological systems. However, despite the rich information embedded in these networks, they face important data quality challenges of noise and incompleteness that adversely affect the results obtained from their analysis. Here, we explore the use of the concept of common neighborhood similarity (CNS), which is a form of local structure in networks, to address these issues. Although several CNS measures have been proposed in the literature, an understanding of their relative efficacies for the analysis of interaction networks has been lacking. We follow the framework of graph transformation to convert the given interaction network into a transformed network corresponding to a variety of CNS measures evaluated. The effectiveness of each measure is then estimated by comparing the quality of protein function predictions obtained from its corresponding transformed network with those from the original network. Using a large set of S. cerevisiae interactions, and a set of 136 GO terms, we find that several of the transformed networks produce more accurate predictions than those obtained from the original network. In particular, the $HC.cont$ measure proposed here performs particularly well for this task. Further investigation reveals that the two major factors contributing to this improvement are the abilities of CNS measures, especially $HC.cont$, to prune out noisy edges and introduce new links between functionally related proteins.

Swirls of ocean currents known as ocean eddies are a crucial component of the ocean's dynamics. In addition to dominating the ocean's kinetic energy, eddies play a significant role in the transport of water, salt, heat, and nutrients. Therefore, understanding current and future eddy patterns is a central climate challenge to address future sustainability of marine ecosystems. The emergence of sea surface height observations from satellite radar altimeter has recently enabled researchers to track eddies at a global scale. The majority of studies that identify eddies from observational data employ highly parametrized connected component algorithms using expert filtered data, effectively making reproducibility and scalability challenging. In this paper, we frame the challenge of monitoring ocean eddies as an unsupervised learning problem. We present a novel change detection algorithm that automatically identifies and monitors eddies in sea surface height data based on heuristics derived from basic eddy properties. Our method is accurate, efficient, and scalable. To demonstrate its performance we analyze eddy activity in the Nordic Sea (60-80N and 20W-20E), an area that has received limited attention and has proven to be difficult to analyze using other methods.

A large number of problems in AI and other areas of computer science can be viewed as special cases of the constraint-satisfaction problem. Some examples are machine vision, belief maintenance, scheduling, temporal reasoning, graph problems, floor plan design, the planning of genetic experiments, and the satisfiability problem. A number of different approaches have been developed for solving these problems. Some of them use constraint propagation to simplify the original problem.