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Published work

36 published item(s)

preprint2026arXiv

SLIM: Sparse Latent Steering for Interpretable and Property-Directed LLM-Based Molecular Editing

Large language models possess strong chemical reasoning capabilities, making them effective molecular editors. However, property-relevant information is implicitly entangled across their dense hidden states, providing no explicit handle for property control: a substantial fraction of edits fail to improve or even degrade target properties. To address these issues, we propose SLIM (Sparse Latent Interpretable Molecular editing), a plug-and-play framework that decomposes the editor's hidden states into sparse, property-aligned features via a Sparse Autoencoder with learnable importance gates. Steering in this sparse feature space precisely activates property-relevant dimensions, improving editing success rate without modifying model parameters. The same sparse basis further supports interpretable analysis of editing behavior. Experiments on the MolEditRL benchmark across four model architectures and eight molecular properties show consistent gains over baselines, with improvements of up to 42.4 points.

preprint2022arXiv

A Comprehensive 3-D Framework for Automatic Quantification of Late Gadolinium Enhanced Cardiac Magnetic Resonance Images

Late gadolinium enhanced (LGE) cardiac magnetic resonance (CMR) can directly visualize nonviable myocardium with hyperenhanced intensities with respect to normal myocardium. For heart attack patients, it is crucial to facilitate the decision of appropriate therapy by analyzing and quantifying their LGE CMR images. To achieve accurate quantification, LGE CMR images need to be processed in two steps: segmentation of the myocardium followed by classification of infarcts within the segmented myocardium. However, automatic segmentation is difficult usually due to the intensity heterogeneity of the myocardium and intensity similarity between the infarcts and blood pool. Besides, the slices of an LGE CMR dataset often suffer from spatial and intensity distortions, causing further difficulties in segmentation and classification. In this paper, we present a comprehensive 3-D framework for automatic quantification of LGE CMR images. In this framework, myocardium is segmented with a novel method that deforms coupled endocardial and epicardial meshes and combines information in both short- and long-axis slices, while infarcts are classified with a graph-cut algorithm incorporating intensity and spatial information. Moreover, both spatial and intensity distortions are effectively corrected with specially designed countermeasures. Experiments with 20 sets of real patient data show visually good segmentation and classification results that are quantitatively in strong agreement with those manually obtained by experts.

preprint2022arXiv

Bone marrow sparing for cervical cancer radiotherapy on multimodality medical images

Cervical cancer threatens the health of women seriously. Radiotherapy is one of the main therapy methods but with high risk of acute hematologic toxicity. Delineating the bone marrow (BM) for sparing using computer tomography (CT) images to plan before radiotherapy can effectively avoid this risk. Comparing with magnetic resonance (MR) images, CT lacks the ability to express the activity of BM. Thus, in current clinical practice, medical practitioners manually delineate the BM on CT images by corresponding to MR images. However, the time?consuming delineating BM by hand cannot guarantee the accuracy due to the inconsistency of the CT-MR multimodal images. In this study, we propose a multimodal image oriented automatic registration method for pelvic BM sparing, which consists of three-dimensional bone point cloud reconstruction, a local spherical system iteration closest point registration for marking BM on CT images. Experiments on patient dataset reveal that our proposed method can enhance the multimodal image registration accuracy and efficiency for medical practitioners in sparing BM of cervical cancer radiotherapy. The method proposed in this contribution might also provide references for similar studies in other clinical application.

preprint2022arXiv

Classifications of Single-input Lower Triangular Forms

The purposes of this paper are to classify lower triangular forms and to determine under what conditions a nonlinear system is equivalent to a specific type of lower triangular forms. According to the least multi-indices and the greatest essential multi-index sets, which are introduced as new notions and can be obtained from the system equations, two classification schemes of lower triangular forms are constructed. It is verified that the type that a given lower triangular form belongs to is invariant under any lower triangular coordinate transformation. Therefore, although a nonlinear system equivalent to a lower triangular form is also equivalent to many other appropriate lower triangular forms, there is only one type that the system can be transformed into. Each of the two classifications induces a classification of all the systems that are equivalent to lower triangular forms. A new method for transforming a nonlinear system into a lower triangular form, if it is possible, is provided to find what type the system belongs to. Additionally, by using the differential geometric control theory, several necessary and sufficient conditions under which a nonlinear system is locally feedback equivalent to a given type of lower triangular form are established. An example is given to illustrate how to determine which type of lower triangular form a given nonlinear system is equivalent to without performing an equivalent transformation.

preprint2022arXiv

DeepKriging: Spatially Dependent Deep Neural Networks for Spatial Prediction

In spatial statistics, a common objective is to predict values of a spatial process at unobserved locations by exploiting spatial dependence. Kriging provides the best linear unbiased predictor using covariance functions and is often associated with Gaussian processes. However, when considering non-linear prediction for non-Gaussian and categorical data, the Kriging prediction is no longer optimal, and the associated variance is often overly optimistic. Although deep neural networks (DNNs) are widely used for general classification and prediction, they have not been studied thoroughly for data with spatial dependence. In this work, we propose a novel DNN structure for spatial prediction, where the spatial dependence is captured by adding an embedding layer of spatial coordinates with basis functions. We show in theory and simulation studies that the proposed DeepKriging method has a direct link to Kriging in the Gaussian case, and it has multiple advantages over Kriging for non-Gaussian and non-stationary data, i.e., it provides non-linear predictions and thus has smaller approximation errors, it does not require operations on covariance matrices and thus is scalable for large datasets, and with sufficiently many hidden neurons, it provides the optimal prediction in terms of model capacity. We further explore the possibility of quantifying prediction uncertainties based on density prediction without assuming any data distribution. Finally, we apply the method to predicting PM2.5 concentrations across the continental United States.

preprint2022arXiv

Modeling and Predicting Spatio-temporal Dynamics of PM$_{2.5}$ Concentrations Through Time-evolving Covariance Models

Fine particulate matter (PM$_{2.5}$) has become a great concern worldwide due to its adverse health effects. PM$_{2.5}$ concentrations typically exhibit complex spatio-temporal variations. Both the mean and the spatio-temporal dependence evolve with time due to seasonality, which makes the statistical analysis of PM$_{2.5}$ challenging. In geostatistics, Gaussian process is a powerful tool for characterizing and predicting such spatio-temporal dynamics, for which the specification of a spatio-temporal covariance function is the key. While the extant literature offers a wide range of choices for flexible stationary spatio-temporal covariance models, the temporally evolving spatio-temporal dependence has received scant attention only. To this end, we propose a time-varying spatio-temporal covariance model for describing the time-evolving spatio-temporal dependence in PM$_{2.5}$ concentrations. For estimation, we develop a composite likelihood-based procedure to handle large spatio-temporal datasets.The proposed model is shown to outperform traditionally used models through simulation studies in terms of predictions. We apply our model to analyze the PM$_{2.5}$ data in the state of Oregon, US. Therein, we show that the spatial scale and smoothness exhibit periodicity. The proposed model is also shown to be beneficial over traditionally used models on this dataset for predictions.

preprint2022arXiv

Monitoring Vegetation From Space at Extremely Fine Resolutions via Coarsely-Supervised Smooth U-Net

Monitoring vegetation productivity at extremely fine resolutions is valuable for real-world agricultural applications, such as detecting crop stress and providing early warning of food insecurity. Solar-Induced Chlorophyll Fluorescence (SIF) provides a promising way to directly measure plant productivity from space. However, satellite SIF observations are only available at a coarse spatial resolution, making it impossible to monitor how individual crop types or farms are doing. This poses a challenging coarsely-supervised regression (or downscaling) task; at training time, we only have SIF labels at a coarse resolution (3km), but we want to predict SIF at much finer spatial resolutions (e.g. 30m, a 100x increase). We also have additional fine-resolution input features, but the relationship between these features and SIF is unknown. To address this, we propose Coarsely-Supervised Smooth U-Net (CS-SUNet), a novel method for this coarse supervision setting. CS-SUNet combines the expressive power of deep convolutional networks with novel regularization methods based on prior knowledge (such as a smoothness loss) that are crucial for preventing overfitting. Experiments show that CS-SUNet resolves fine-grained variations in SIF more accurately than existing methods.

preprint2022arXiv

Myocardial Segmentation of Late Gadolinium Enhanced MR Images by Propagation of Contours from Cine MR Images

Automatic segmentation of myocardium in Late Gadolinium Enhanced (LGE) Cardiac MR (CMR) images is often difficult due to the intensity heterogeneity resulting from accumulation of contrast agent in infarcted areas. In this paper, we propose an automatic segmentation framework that fully utilizes shared information between corresponding cine and LGE images of a same patient. Given myocardial contours in cine CMR images, the proposed framework achieves accurate segmentation of LGE CMR images in a coarse-to-fine manner. Affine registration is first performed between the corresponding cine and LGE image pair, followed by nonrigid registration, and finally local deformation of myocardial contours driven by forces derived from local features of the LGE image. Experimental results on real patient data with expert outlined ground truth show that the proposed framework can generate accurate and reliable results for myocardial segmentation of LGE CMR images.

preprint2022arXiv

Tackling Data Heterogeneity: A New Unified Framework for Decentralized SGD with Sample-induced Topology

We develop a general framework unifying several gradient-based stochastic optimization methods for empirical risk minimization problems both in centralized and distributed scenarios. The framework hinges on the introduction of an augmented graph consisting of nodes modeling the samples and edges modeling both the inter-device communication and intra-device stochastic gradient computation. By designing properly the topology of the augmented graph, we are able to recover as special cases the renowned Local-SGD and DSGD algorithms, and provide a unified perspective for variance-reduction (VR) and gradient-tracking (GT) methods such as SAGA, Local-SVRG and GT-SAGA. We also provide a unified convergence analysis for smooth and (strongly) convex objectives relying on a proper structured Lyapunov function, and the obtained rate can recover the best known results for many existing algorithms. The rate results further reveal that VR and GT methods can effectively eliminate data heterogeneity within and across devices, respectively, enabling the exact convergence of the algorithm to the optimal solution. Numerical experiments confirm the findings in this paper.

preprint2022arXiv

TAILOR: Teaching with Active and Incremental Learning for Object Registration

When deploying a robot to a new task, one often has to train it to detect novel objects, which is time-consuming and labor-intensive. We present TAILOR -- a method and system for object registration with active and incremental learning. When instructed by a human teacher to register an object, TAILOR is able to automatically select viewpoints to capture informative images by actively exploring viewpoints, and employs a fast incremental learning algorithm to learn new objects without potential forgetting of previously learned objects. We demonstrate the effectiveness of our method with a KUKA robot to learn novel objects used in a real-world gearbox assembly task through natural interactions.

preprint2022arXiv

Team VI-I2R Technical Report on EPIC-KITCHENS-100 Unsupervised Domain Adaptation Challenge for Action Recognition 2021

In this report, we present the technical details of our approach to the EPIC-KITCHENS-100 Unsupervised Domain Adaptation (UDA) Challenge for Action Recognition. The EPIC-KITCHENS-100 dataset consists of daily kitchen activities focusing on the interaction between human hands and their surrounding objects. It is very challenging to accurately recognize these fine-grained activities, due to the presence of distracting objects and visually similar action classes, especially in the unlabelled target domain. Based on an existing method for video domain adaptation, i.e., TA3N, we propose to learn hand-centric features by leveraging the hand bounding box information for UDA on fine-grained action recognition. This helps reduce the distraction from background as well as facilitate the learning of domain-invariant features. To achieve high quality hand localization, we adopt an uncertainty-aware domain adaptation network, i.e., MEAA, to train a domain-adaptive hand detector, which only uses very limited hand bounding box annotations in the source domain but can generalize well to the unlabelled target domain. Our submission achieved the 1st place in terms of top-1 action recognition accuracy, using only RGB and optical flow modalities as input.

preprint2022arXiv

Three-Dimensional Segmentation of the Left Ventricle in Late Gadolinium Enhanced MR Images of Chronic Infarction Combining Long- and Short-Axis Information

Automatic segmentation of the left ventricle (LV) in late gadolinium enhanced (LGE) cardiac MR (CMR) images is difficult due to the intensity heterogeneity arising from accumulation of contrast agent in infarcted myocardium. In this paper, we present a comprehensive framework for automatic 3D segmentation of the LV in LGE CMR images. Given myocardial contours in cine images as a priori knowledge, the framework initially propagates the a priori segmentation from cine to LGE images via 2D translational registration. Two meshes representing respectively endocardial and epicardial surfaces are then constructed with the propagated contours. After construction, the two meshes are deformed towards the myocardial edge points detected in both short-axis and long-axis LGE images in a unified 3D coordinate system. Taking into account the intensity characteristics of the LV in LGE images, we propose a novel parametric model of the LV for consistent myocardial edge points detection regardless of pathological status of the myocardium (infarcted or healthy) and of the type of the LGE images (short-axis or long-axis). We have evaluated the proposed framework with 21 sets of real patient and 4 sets of simulated phantom data. Both distance- and region-based performance metrics confirm the observation that the framework can generate accurate and reliable results for myocardial segmentation of LGE images. We have also tested the robustness of the framework with respect to varied a priori segmentation in both practical and simulated settings. Experimental results show that the proposed framework can greatly compensate variations in the given a priori knowledge and consistently produce accurate segmentations.

preprint2022arXiv

Visuo-Tactile Manipulation Planning Using Reinforcement Learning with Affordance Representation

Robots are increasingly expected to manipulate objects in ever more unstructured environments where the object properties have high perceptual uncertainty from any single sensory modality. This directly impacts successful object manipulation. In this work, we propose a reinforcement learning-based motion planning framework for object manipulation which makes use of both on-the-fly multisensory feedback and a learned attention-guided deep affordance model as perceptual states. The affordance model is learned from multiple sensory modalities, including vision and touch (tactile and force/torque), which is designed to predict and indicate the manipulable regions of multiple affordances (i.e., graspability and pushability) for objects with similar appearances but different intrinsic properties (e.g., mass distribution). A DQN-based deep reinforcement learning algorithm is then trained to select the optimal action for successful object manipulation. To validate the performance of the proposed framework, our method is evaluated and benchmarked using both an open dataset and our collected dataset. The results show that the proposed method and overall framework outperform existing methods and achieve better accuracy and higher efficiency.

preprint2020arXiv

A Multi-Site Stochastic Weather Generator for High-Frequency Precipitation Using Censored Skew-Symmetric Distribution

Stochastic weather generators (SWGs) are digital twins of complex weather processes and widely used in agriculture and urban design. Due to improved measuring instruments, an accurate SWG for high-frequency precipitation is now possible. However, high-frequency precipitation data are more zero-inflated, skewed, and heavy-tailed than common (hourly or daily) precipitation data. Therefore, classical methods that either model precipitation occurrence independently of their intensity or assume that the precipitation follows a censored meta-Gaussian process may not be appropriate. In this work, we propose a novel multi-site precipitation generator that drives both occurrence and intensity by a censored non-Gaussian vector autoregression model with skew-symmetric dynamics. The proposed SWG is advantageous in modeling skewed and heavy-tailed data with direct physical and statistical interpretations. We apply the proposed model to 30-second precipitation based on the data obtained from a dense gauge network in Lausanne, Switzerland. In addition to reproducing the high-frequency precipitation, the model can provide accurate predictions as the long short-term memory (LSTM) network but with uncertainties and more interpretable results.

preprint2020arXiv

Accelerated Primal-Dual Algorithms for Distributed Smooth Convex Optimization over Networks

This paper proposes a novel family of primal-dual-based distributed algorithms for smooth, convex, multi-agent optimization over networks that uses only gradient information and gossip communications. The algorithms can also employ acceleration on the computation and communications. We provide a unified analysis of their convergence rate, measured in terms of the Bregman distance associated to the saddle point reformation of the distributed optimization problem. When acceleration is employed, the rate is shown to be optimal, in the sense that it matches (under the proposed metric) existing complexity lower bounds of distributed algorithms applicable to such a class of problem and using only gradient information and gossip communications. Preliminary numerical results on distributed least-square regression problems show that the proposed algorithm compares favorably on existing distributed schemes.

preprint2020arXiv

Asynchronous Decentralized Successive Convex Approximation

We study decentralized asynchronous multiagent optimization over networks, modeled as static (possibly directed) graphs. The optimization problem consists of minimizing a (possibly nonconvex) smooth function--the sum of the agents' local costs--plus a convex (possibly nonsmooth) regularizer, subject to convex constraints. Agents can perform their local computations as well as communicate with their immediate neighbors at any time, without any form of coordination or centralized scheduling; furthermore, when solving their local subproblems, they can use outdated information from their neighbors. We propose the first distributed asynchronous algorithm, termed ASY-DSCA, that converges at an R-linear rate to the optimal solution of convex problems whose objective function satisfies a general error bound condition; this condition is weaker than the more frequently used strong convexity, and it is satisfied by several empirical risk functions that are not strongly convex; examples include LASSO and logistic regression problems. When the objective function is nonconvex, ASY-DSCA converges to a stationary solution of the problem at a sublinear rate.

preprint2020arXiv

Clustering Brain Signals: A Robust Approach Using Functional Data Ranking

In this paper, we analyze electroencephalograms (EEG) which are recordings of brain electrical activity. We develop new clustering methods for identifying synchronized brain regions, where the EEGs show similar oscillations or waveforms according to their spectral densities. We treat the estimated spectral densities from many epochs or trials as functional data and develop clustering algorithms based on functional data ranking. The two proposed clustering algorithms use different dissimilarity measures: distance of the functional medians and the area of the central region. The performance of the proposed algorithms is examined by simulation studies. We show that, when contaminations are present, the proposed methods for clustering spectral densities are more robust than the mean-based methods. The developed methods are applied to two stages of resting state EEG data from a male college student, corresponding to early exploration of functional connectivity in the human brain.

preprint2020arXiv

Collective Spectral Density Estimation and Clustering for Spatially-Correlated Data

In this paper, we develop a method for estimating and clustering two-dimensional spectral density functions (2D-SDFs) for spatial data from multiple subregions. We use a common set of adaptive basis functions to explain the similarities among the 2D-SDFs in a low-dimensional space and estimate the basis coefficients by maximizing the Whittle likelihood with two penalties. We apply these penalties to impose the smoothness of the estimated 2D-SDFs and the spatial dependence of the spatially-correlated subregions. The proposed technique provides a score matrix, that is comprised of the estimated coefficients associated with the common set of basis functions representing the 2D-SDFs. {Instead of clustering the estimated SDFs directly, we propose to employ the score matrix for clustering purposes, taking advantage of its low-dimensional property.} In a simulation study, we demonstrate that our proposed method outperforms other competing estimation procedures used for clustering. Finally, to validate the described clustering method, we apply the procedure to soil moisture data from the Mississippi basin to produce homogeneous spatial clusters. We produce animations to dynamically show the estimation procedure, including the estimated 2D-SDFs and the score matrix, which provide an intuitive illustration of the proposed method.

preprint2020arXiv

Functional Outlier Detection and Taxonomy by Sequential Transformations

Functional data analysis can be seriously impaired by abnormal observations, which can be classified as either magnitude or shape outliers based on their way of deviating from the bulk of data. Identifying magnitude outliers is relatively easy, while detecting shape outliers is much more challenging. We propose turning the shape outliers into magnitude outliers through data transformation and detecting them using the functional boxplot. Besides easing the detection procedure, applying several transformations sequentially provides a reasonable taxonomy for the flagged outliers. A joint functional ranking, which consists of several transformations, is also defined here. Simulation studies are carried out to evaluate the performance of the proposed method using different functional depth notions. Interesting results are obtained in several practical applications.

preprint2020arXiv

Geostatistical Modeling and Prediction Using Mixed-Precision Tile Cholesky Factorization

Geostatistics represents one of the most challenging classes of scientific applications due to the desire to incorporate an ever increasing number of geospatial locations to accurately model and predict environmental phenomena. For example, the evaluation of the Gaussian log-likelihood function, which constitutes the main computational phase, involves solving systems of linear equations with a large dense symmetric and positive definite covariance matrix. Cholesky, the standard algorithm, requires O(n^3) floating point operators and has an O(n^2) memory footprint, where n is the number of geographical locations. Here, we present a mixed-precision tile algorithm to accelerate the Cholesky factorization during the log-likelihood function evaluation. Under an appropriate ordering, it operates with double-precision arithmetic on tiles around the diagonal, while reducing to single-precision arithmetic for tiles sufficiently far off. This translates into an improvement of the performance without any deterioration of the numerical accuracy of the application. We rely on the StarPU dynamic runtime system to schedule the tasks and to overlap them with data movement. To assess the performance and the accuracy of the proposed mixed-precision algorithm, we use synthetic and real datasets on various shared and distributed-memory systems possibly equipped with hardware accelerators. We compare our mixed-precision Cholesky factorization against the double-precision reference implementation as well as an independent block approximation method. We obtain an average of 1.6X performance speedup on massively parallel architectures while maintaining the accuracy necessary for modeling and prediction.

preprint2020arXiv

Robust and Secure Wireless Communications via Intelligent Reflecting Surfaces

In this paper, intelligent reflecting surfaces (IRSs) are employed to enhance the physical layer security in a challenging radio environment. In particular, a multi-antenna access point (AP) has to serve multiple single-antenna legitimate users, which do not have line-of-sight communication links, in the presence of multiple multi-antenna potential eavesdroppers whose channel state information (CSI) is not perfectly known. Artificial noise (AN) is transmitted from the AP to deliberately impair the eavesdropping channels for security provisioning. We investigate the joint design of the beamformers and AN covariance matrix at the AP and the phase shifters at the IRSs for maximization of the system sum-rate while limiting the maximum information leakage to the potential eavesdroppers. To this end, we formulate a robust nonconvex optimization problem taking into account the impact of the imperfect CSI of the eavesdropping channels. To address the non-convexity of the optimization problem, an efficient algorithm is developed by capitalizing on alternating optimization, a penalty-based approach, successive convex approximation, and semidefinite relaxation. Simulation results show that IRSs can significantly improve the system secrecy performance compared to conventional architectures without IRS. Furthermore, our results unveil that, for physical layer security, uniformly distributing the reflecting elements among multiple IRSs is preferable over deploying them at a single IRS.

preprint2019arXiv

Estimation of Spatial Deformation for Nonstationary Processes via Variogram Alignment

In modeling spatial processes, a second-order stationarity assumption is often made. However, for spatial data observed on a vast domain, the covariance function often varies over space, leading to a heterogeneous spatial dependence structure, therefore requiring nonstationary modeling. Spatial deformation is one of the main methods for modeling nonstationary processes, assuming the nonstationary process has a stationary counterpart in the deformed space. The estimation of the deformation function poses severe challenges. Here, we introduce a novel approach for nonstationary geostatistical modeling, using space deformation, when a single realization of the spatial process is observed. Our method is based, at a fundamental level, on aligning regional variograms, where warping variability of the distance from each subregion explains the spatial nonstationarity. We propose to use multi-dimensional scaling to map the warped distances to spatial locations. We asses the performance of our new method using multiple simulation studies. Additionally, we illustrate our methodology on precipitation data to estimate the heterogeneous spatial dependence and to perform spatial predictions.

preprint2019arXiv

Semiparametric Estimation of Cross-covariance Functions for Multivariate Random Fields

The prevalence of spatially referenced multivariate data has impelled researchers to develop a procedure for the joint modeling of multiple spatial processes. This ordinarily involves modeling marginal and cross-process dependence for any arbitrary pair of locations using a multivariate spatial covariance function. However, building a flexible multivariate spatial covariance function that is nonnegative definite is challenging. Here, we propose a semiparametric approach for multivariate spatial covariance function estimation with approximate Matérn marginals and highly flexible cross-covariance functions via their spectral representations. The flexibility in our cross-covariance function arises due to B-spline based specification of the underlying coherence functions, which in turn allows us to capture non-trivial cross-spectral features. We then develop a likelihood-based estimation procedure and perform multiple simulation studies to demonstrate the performance of our method, especially on the coherence function estimation. Finally, we analyze particulate matter concentrations ($\text{PM}_{2.5}$) and wind speed data over the North-Eastern region of the United States, where we illustrate that our proposed method outperforms the commonly used full bivariate Matérn model and the linear model of coregionalization for spatial prediction.

preprint2018arXiv

ExaGeoStat: A High Performance Unified Software for Geostatistics on Manycore Systems

We present ExaGeoStat, a high performance framework for geospatial statistics in climate and environment modeling. In contrast to simulation based on partial differential equations derived from first-principles modeling, ExaGeoStat employs a statistical model based on the evaluation of the Gaussian log-likelihood function, which operates on a large dense covariance matrix. Generated by the parametrizable Matern covariance function, the resulting matrix is symmetric and positive definite. The computational tasks involved during the evaluation of the Gaussian log-likelihood function become daunting as the number n of geographical locations grows, as O(n2) storage and O(n3) operations are required. While many approximation methods have been devised from the side of statistical modeling to ameliorate these polynomial complexities, we are interested here in the complementary approach of evaluating the exact algebraic result by exploiting advances in solution algorithms and many-core computer architectures. Using state-of-the-art high performance dense linear algebra libraries associated with various leading edge parallel architectures (Intel KNLs, NVIDIA GPUs, and distributed-memory systems), ExaGeoStat raises the game for statistical applications from climate and environmental science. ExaGeoStat provides a reference evaluation of statistical parameters, with which to assess the validity of the various approaches based on approximation. The framework takes a first step in the merger of large-scale data analytics and extreme computing for geospatial statistical applications, to be followed by additional complexity reducing improvements from the solver side that can be implemented under the same interface. Thus, a single uncompromised statistical model can ultimately be executed in a wide variety of emerging exascale environments.

preprint2018arXiv

Global Strong Solutions to Magnetohydrodynamics with Density-Dependent Viscosity and Degenerate Heat-Conductivity

We deal with the equations of a planar magnetohydrodynamic compressible flow with the viscosity depending on the specific volume of the gas and the heat conductivity proportional to a positive power of the temperature. Under the same conditions on the initial data as those of the constant viscosity and heat conductivity case ([Kazhikhov (1987)], we obtain the global existence and uniqueness of strong solutions which means no shock wave, vacuum, or mass or heat concentration will be developed in finite time, although the motion of the flow has large oscillations and the interaction between the hydrodynamic and magnetodynamic effects is complex. Our result can be regarded as a natural generalization of the Kazhikhov's theory for the constant viscosity and heat conductivity case to that of nonlinear viscosity and degenerate heat-conductivity.

preprint2016arXiv

A stochastic space-time model for intermittent precipitation occurrences

Modeling a precipitation field is challenging due to its intermittent and highly scale-dependent nature. Motivated by the features of high-frequency precipitation data from a network of rain gauges, we propose a threshold space-time $t$ random field (tRF) model for 15-minute precipitation occurrences. This model is constructed through a space-time Gaussian random field (GRF) with random scaling varying along time or space and time. It can be viewed as a generalization of the purely spatial tRF, and has a hierarchical representation that allows for Bayesian interpretation. Developing appropriate tools for evaluating precipitation models is a crucial part of the model-building process, and we focus on evaluating whether models can produce the observed conditional dry and rain probabilities given that some set of neighboring sites all have rain or all have no rain. These conditional probabilities show that the proposed space-time model has noticeable improvements in some characteristics of joint rainfall occurrences for the data we have considered.

preprint2016arXiv

Distributed Nonconvex Multiagent Optimization Over Time-Varying Networks

We study nonconvex distributed optimization in multiagent networks where the communications between nodes is modeled as a time-varying sequence of arbitrary digraphs. We introduce a novel broadcast-based distributed algorithmic framework for the (constrained) minimization of the sum of a smooth (possibly nonconvex and nonseparable) function, i.e., the agents' sum-utility, plus a convex (possibly nonsmooth and nonseparable) regularizer. The latter is usually employed to enforce some structure in the solution, typically sparsity. The proposed method hinges on Successive Convex Approximation (SCA) techniques coupled with i) a tracking mechanism instrumental to locally estimate the gradients of agents' cost functions; and ii) a novel broadcast protocol to disseminate information and distribute the computation among the agents. Asymptotic convergence to stationary solutions is established. A key feature of the proposed algorithm is that it neither requires the double-stochasticity of the consensus matrices (but only column stochasticity) nor the knowledge of the graph sequence to implement. To the best of our knowledge, the proposed framework is the first broadcast-based distributed algorithm for convex and nonconvex constrained optimization over arbitrary, time-varying digraphs. Numerical results show that our algorithm outperforms current schemes on both convex and nonconvex problems.

preprint2016arXiv

Distributed Nonconvex Optimization for Sparse Representation

We consider a non-convex constrained Lagrangian formulation of a fundamental bi-criteria optimization problem for variable selection in statistical learning; the two criteria are a smooth (possibly) nonconvex loss function, measuring the fitness of the model to data, and the latter function is a difference-of-convex (DC) regularization, employed to promote some extra structure on the solution, like sparsity. This general class of nonconvex problems arises in many big-data applications, from statistical machine learning to physical sciences and engineering. We develop the first unified distributed algorithmic framework for these problems and establish its asymptotic convergence to d-stationary solutions. Two key features of the method are: i) it can be implemented on arbitrary networks (digraphs) with (possibly) time-varying connectivity; and ii) it does not require the restrictive assumption that the (sub)gradient of the objective function is bounded, which enlarges significantly the class of statistical learning problems that can be solved with convergence guarantees.

preprint2016arXiv

Hierarchical low rank approximation of likelihoods for large spatial datasets

Datasets in the fields of climate and environment are often very large and irregularly spaced. To model such datasets, the widely used Gaussian process models in spatial statis- tics face tremendous challenges due to the prohibitive computational burden. Various ap- proximation methods have been introduced to reduce the computational cost. However, most of them rely on unrealistic assumptions for the underlying process and retaining statistical efficiency remains an issue. We develop a new approximation scheme for maximum likeli- hood estimation. We show how the composite likelihood method can be adapted to provide different types of hierarchical low rank approximations that are both computationally and statistically efficient. The improvement of the proposed method is explored theoretically; the performance is investigated by numerical and simulation studies; and the practicality is illustrated through applying our methods to 2 million measurements of soil moisture in the area of the Mississippi River basin, which facilitates a better understanding of the climate variability.

preprint2016arXiv

Orthogonal Sparse PCA and Covariance Estimation via Procrustes Reformulation

The problem of estimating sparse eigenvectors of a symmetric matrix attracts a lot of attention in many applications, especially those with high dimensional data set. While classical eigenvectors can be obtained as the solution of a maximization problem, existing approaches formulate this problem by adding a penalty term into the objective function that encourages a sparse solution. However, the resulting methods achieve sparsity at the expense of sacrificing the orthogonality property. In this paper, we develop a new method to estimate dominant sparse eigenvectors without trading off their orthogonality. The problem is highly non-convex and hard to handle. We apply the MM framework where we iteratively maximize a tight lower bound (surrogate function) of the objective function over the Stiefel manifold. The inner maximization problem turns out to be a rectangular Procrustes problem, which has a closed form solution. In addition, we propose a method to improve the covariance estimation problem when its underlying eigenvectors are known to be sparse. We use the eigenvalue decomposition of the covariance matrix to formulate an optimization problem where we impose sparsity on the corresponding eigenvectors. Numerical experiments show that the proposed eigenvector extraction algorithm matches or outperforms existing algorithms in terms of support recovery and explained variance, while the covariance estimation algorithms improve significantly the sample covariance estimator.

preprint2016arXiv

Total Variation Depth for Functional Data

There has been extensive work on data depth-based methods for robust multivariate data analysis. Recent developments have moved to infinite-dimensional objects such as functional data. In this work, we propose a new notion of depth, the total variation depth, for functional data. As a measure of depth, its properties are studied theoretically, and the associated outlier detection performance is investigated through simulations. Compared to magnitude outliers, shape outliers are often masked among the rest of samples and harder to identify. We show that the proposed total variation depth has many desirable features and is well suited for outlier detection. In particular, we propose to decompose the total variation depth into two components that are associated with shape and magnitude outlyingness, respectively. This decomposition allows us to develop an effective procedure for outlier detection and useful visualization tools, while naturally accounting for the correlation in functional data. Finally, the proposed methodology is demonstrated using real datasets of curves, images, and video frames.

preprint2015arXiv

Robust Estimation of Structured Covariance Matrix for Heavy-Tailed Elliptical Distributions

This paper considers the problem of robustly estimating a structured covariance matrix with an elliptical underlying distribution with known mean. In applications where the covariance matrix naturally possesses a certain structure, taking the prior structure information into account in the estimation procedure is beneficial to improve the estimation accuracy. We propose incorporating the prior structure information into Tyler's M-estimator and formulate the problem as minimizing the cost function of Tyler's estimator under the prior structural constraint. First, the estimation under a general convex structural constraint is introduced with an efficient algorithm for finding the estimator derived based on the majorization minimization (MM) algorithm framework. Then, the algorithm is tailored to several special structures that enjoy a wide range of applications in signal processing related fields, namely, sum of rank-one matrices, Toeplitz, and banded Toeplitz structure. In addition, two types of non-convex structures, i.e., the Kronecker structure and the spiked covariance structure, are also discussed, where it is shown that simple algorithms can be derived under the guidelines of MM. Numerical results show that the proposed estimator achieves a smaller estimation error than the benchmark estimators at a lower computational cost.

preprint2014arXiv

Regularized Tyler's Scatter Estimator: Existence, Uniqueness, and Algorithms

This paper considers the regularized Tyler's scatter estimator for elliptical distributions, which has received considerable attention recently. Various types of shrinkage Tyler's estimators have been proposed in the literature and proved work effectively in the "small n large p" scenario. Nevertheless, the existence and uniqueness properties of the estimators are not thoroughly studied, and in certain cases the algorithms may fail to converge. In this work, we provide a general result that analyzes the sufficient condition for the existence of a family of shrinkage Tyler's estimators, which quantitatively shows that regularization indeed reduces the number of required samples for estimation and the convergence of the algorithms for the estimators. For two specific shrinkage Tyler's estimators, we also proved that the condition is necessary and the estimator is unique. Finally, we show that the two estimators are actually equivalent. Numerical algorithms are also derived based on the majorization-minimization framework, under which the convergence is analyzed systematically.

preprint2013arXiv

Infrared evidence of a Slater metal-insulator transition in NaOsO3

The magnetically driven metal-insulator transition (MIT) was predicted by Slater in the fifties. Here a long-range antiferromagnetic (AF) order can open up a gap at the Brillouin electronic band boundary regardless of the Coulomb repulsion magnitude. However, while many low-dimensional organic conductors display evidence for an AF driven MIT, in three-dimensional (3D) systems the Slater MIT still remains elusive. We employ terahertz and infrared spectroscopy to investigate the MIT in the NaOsO3 3D antiferromagnet. From the optical conductivity analysis we find evidence for a continuous opening of the energy gap, whose temperature dependence can be well described in terms of a second order phase transition. The comparison between the experimental Drude spectral weight and the one calculated through Local Density Approximation (LDA) shows that electronic correlations play a limited role in the MIT. All the experimental evidence demonstrates that NaOsO3 is the first known 3D Slater insulator.

preprint2012arXiv

Superconductivity suppression of Ba0.5K0.5Fe2-2xM2xAs2 single crystals by substitution of transition-metal (M = Mn, Ru, Co, Ni, Cu, and Zn)

We investigated the doping effects of magnetic and nonmagnetic impurities on the single-crystalline p-type Ba0.5K0.5Fe2-2xM2xAs2 (M = Mn, Ru, Co, Ni, Cu and Zn) superconductors. The superconductivity indicates robustly against impurity of Ru, while weakly against the impurities of Mn, Co, Ni, Cu, and Zn. However, the present Tc suppression rate of both magnetic and nonmagnetic impurities remains much lower than what was expected for the s\pm-wave model. The temperature dependence of resistivity data is observed an obvious low-T upturn for the crystals doped with high-level impurity, which is due to the occurrence of localization. Thus, the relatively weak Tc suppression effect from Mn, Co, Ni, Cu, and Zn are considered as a result of localization rather than pair-breaking effect in s\pm-wave model.

preprint2011arXiv

Dealloying of Platinum-Aluminum Thin Films Part II. Electrode Performance

Highly porous Pt/Al thin film electrodes on yttria stabilized zirconia electrolytes were prepared by dealloying of co-sputtered Pt/Al films. The oxygen reduction capability of the resulting electrodes was analyzed in a solid oxide fuel cell setup at elevated temperatures. During initial heating to 523 K exceptionally high performances compared to conventional Pt thin film electrodes were measured. This results from the high internal surface area and large three phase boundary length obtained by the dealloying process. Exposure to elevated temperatures of 673 K or 873 K gave rise to degradation of the electrode performance, which was primarily attributed to the oxidation of remaining Al in the thin films.