Recent innovations have made it possible to produce millions of distinct nanoparticles on a chip. These vast volumes of data are impossible to analyze manually, necessitating the development of automated tools. In previous work, we created a binary classification machine learning model to select quality nanoparticle images for downstream analysis. In this work, we show that adding a custom image preprocessing step before model training can produce significantly higher-performing models in a fraction of the time and make the model more robust to different image noise levels and microscope acquisition settings. The proposed image processing pipeline effectively cleans raw nanoparticle images, enhances key features, and allows us to use much lower resolution images and simpler neural network model architectures, resulting in higher performance and significant cost savings. Experiments demonstrate superior performance relative to our baseline, including a 15% improvement in recall and more than a 10% increase in accuracy. Given the high cost of downstream analysis, it is critical to minimize false positives in our application, and our best-performing model obtains a precision of 97.3% and weighted F-score of 95.9% on an unseen test set. Additionally, model training time is reduced from 15.5 hours to 32 seconds. We expect that adopting this pipeline for AI-driven automated nanoparticle characterization will offer a considerable speedup in the laboratory, allowing researchers to rapidly and accurately analyze much greater volumes of data and accelerate materials discovery.

Machine Learning (ML) and Deep Learning (DL) have become increasingly popular in the field of materials science for building property prediction models owing to their ability to efficiently extract and understand data-driven relationships between materials composition, structure, and properties. In general, materials property prediction are regression problems with a vector-based input material representation. While fully connected layers have been widely used in deep neural networks to predict materials properties, simply adding more and more layers to create a deep model often degrades their performance due to the vanishing gradient problem, thereby limiting usage. In this paper, we study and propose architectural principles for building deep regression neural networks comprising fully connected layers with numerical vectors that bypass manual feature engineering. We introduce a novel deep regression neural network with branched residual learning, BRNet, consisting of branching of layers to maximize variation of features learned from the input or previous layer and places skip connections after each layer to minimize the information loss due to vanishing gradient. We perform BRNet model training for inorganic material properties using numerical vectors representing the elemental fractions of the compositions of the respective materials and compare its performance against other traditional ML and DL techniques, including ElemNet and IRNet. Using multiple datasets (such as OQMD, MP, JARVIS) for training and testing, we show that BRNet models are significantly more accurate than the state-of-the-art ML methods and DL models for all data sizes by using only raw elemental fractions as input. We also show that BRNet's branched residual learning requires fewer parameters and leads to better convergence during the training phase than other neural networks, thus resulting in faster model training.

Recently, the dramatic increase of the data amounts drives up the demand for data compression among HPC applications. Although many file systems and I/O middlewares have incorporated compression features, few high-level parallel I/O libraries support data compression due to the challenges of achieving scalable performance on HPC systems. This paper presents the design and implementation of the variable compression feature in the Parallel NetCDF library. Our design employs the same concept of chunking used by the HDF5 library, but we focus on enabling I/O aggregation across multiple requests to address the challenges on performance and scalability. We evaluate our solution using the I/O kernel of real-world scientific applications and analyze the impacts of data compression on parallel I/O performance. Our result suggests that handling multiple requests at once can significantly improve the parallel I/O performance on chunked and compressed data.

Accessing non-contiguous blocks in multiple array variables is a challenging I/O pattern for parallel applications to obtain good I/O performance. High-level I/O libraries such as HDF5 allow users to implement this pattern conveniently, but users have observed significant performance bottlenecks in the two-phase I/O implementation of MPI-IO. Recent studies have advanced the two-phase I/O performance by novel communication algorithms, but such improvements still have limitations. Two-phase I/O has to faithfully process inputs from high-level I/O libraries, so that implementation overheads can accumulate for improper usage of high-level I/O libraries. In this paper, we propose approaches for efficient usage of high-level I/O libraries that can circumvent major collective I/O overheads. We adopt a multi-dataset implementation of HDF5 dataset I/O to aggregate non-contiguous requests for array blocks and provide corresponding parameter assignment strategies. These approaches reduce the overheads caused by communication straggler effects in two-phase I/O. We show that our proposed methods can improve the parallel I/O performance up to 8× on two supercomputing systems for the HDF5 implementations of an I/O kernel extracted from climate simulation code compared with its baseline implementations.

Synchronous Stochastic Gradient Descent (SGD) with data parallelism, the most popular parallel training strategy for deep learning, suffers from expensive gradient communications. Local SGD with periodic model averaging is a promising alternative to synchronous SGD. The algorithm allows each worker to locally update its own model, and periodically averages the model parameters across all the workers. While this algorithm enjoys less frequent communications, the convergence rate is strongly affected by the number of workers. In order to scale up the local SGD training without losing accuracy, the number of workers should be sufficiently small so that the model converges reasonably fast. In this paper, we discuss how to exploit the degree of parallelism in local SGD while maintaining model accuracy. Our training strategy employs multiple groups of processes and each group trains a local model based on data parallelism. The local models are periodically averaged across all the groups. Based on this hierarchical parallelism, we design a model averaging algorithm that has a cheaper communication cost than allreduce-based approach. We also propose a practical metric for finding the maximum number of workers that does not cause a significant accuracy loss. Our experimental results demonstrate that our proposed training strategy provides a significantly improved scalability while achieving a comparable model accuracy to synchronous SGD.

The demands of increasingly large scientific application workflows lead to the need for more powerful supercomputers. As the scale of supercomputing systems have grown, the prediction of fault tolerance has become an increasingly critical area of study, since the prediction of system failures can improve performance by saving checkpoints in advance. We propose a real-time failure detection algorithm that adopts an event-based prediction model. The prediction model is a convolutional neural network that utilizes both traditional event attributes and additional spatio-temporal features. We present a case study using our proposed method with six years of reliability, availability, and serviceability event logs recorded by Mira, a Blue Gene/Q supercomputer at Argonne National Laboratory. In the case study, we have shown that our failure prediction model is not limited to predict the occurrence of failures in general. It is capable of accurately detecting specific types of critical failures such as coolant and power problems within reasonable lead time ranges. Our case study shows that the proposed method can achieve a F1score of 0.56 for general failures, 0.97 for coolant failures, and 0.86 for power failures.

Training Convolutional Neural Network (CNN) is a computationally intensive task, requiring efficient parallelization to shorten the execution time. Considering the ever-increasing size of available training data, the parallelization of CNN training becomes more important. Data-parallelism, a popular parallelization strategy that distributes the input data among compute processes, requires the mini-batch size to be sufficiently large to achieve a high degree of parallelism. However, training with large batch size is known to produce a low convergence accuracy. In image restoration problems, for example, the batch size is typically tuned to a small value between 16 ~ 64, making it challenging to scale up the training. In this paper, we propose a parallel CNN training strategy that gradually increases the mini-batch size and learning rate at run-time. While improving the scalability, this strategy also maintains the accuracy close to that of the training with a fixed small batch size. We evaluate the performance of the proposed parallel CNN training algorithm with image regression and classification applications using various models and datasets.

Additive Manufacturing (AM) is a manufacturing paradigm that builds three-dimensional objects from a computer-aided design model by successively adding material layer by layer. AM has become very popular in the past decade due to its utility for fast prototyping such as 3D printing as well as manufacturing functional parts with complex geometries using processes such as laser metal deposition that would be difficult to create using traditional machining. As the process for creating an intricate part for an expensive metal such as Titanium is prohibitive with respect to cost, computational models are used to simulate the behavior of AM processes before the experimental run. However, as the simulations are computationally costly and time-consuming for predicting multiscale multi-physics phenomena in AM, physics-informed data-driven machine-learning systems for predicting the behavior of AM processes are immensely beneficial. Such models accelerate not only multiscale simulation tools but also empower real-time control systems using in-situ data. In this paper, we design and develop essential components of a scientific framework for developing a data-driven model-based real-time control system. Finite element methods are employed for solving time-dependent heat equations and developing the database. The proposed framework uses extremely randomized trees - an ensemble of bagged decision trees as the regression algorithm iteratively using temperatures of prior voxels and laser information as inputs to predict temperatures of subsequent voxels. The models achieve mean absolute percentage errors below 1% for predicting temperature profiles for AM processes. The code is made available for the research community at https://github.com/paularindam/ml-iter-additive.

Materials discovery is crucial for making scientific advances in many domains. Collections of data from experiments and first-principle computations have spurred interest in applying machine learning methods to create predictive models capable of mapping from composition and crystal structures to materials properties. Generally, these are regression problems with the input being a 1D vector composed of numerical attributes representing the material composition and/or crystal structure. While neural networks consisting of fully connected layers have been applied to such problems, their performance often suffers from the vanishing gradient problem when network depth is increased. Hence, predictive modeling for such tasks has been mainly limited to traditional machine learning techniques such as Random Forest. In this paper, we study and propose design principles for building deep regression networks composed of fully connected layers with numerical vectors as input. We introduce a novel deep regression network with individual residual learning, IRNet, that places shortcut connections after each layer so that each layer learns the residual mapping between its output and input. We use the problem of learning properties of inorganic materials from numerical attributes derived from material composition and/or crystal structure to compare IRNet's performance against that of other machine learning techniques. Using multiple datasets from the Open Quantum Materials Database (OQMD) and Materials Project for training and evaluation, we show that IRNet provides significantly better prediction performance than the state-of-the-art machine learning approaches currently used by domain scientists. We also show that IRNet's use of individual residual learning leads to better convergence during the training phase than when shortcut connections are between multi-layer stacks while maintaining the same number of parameters.

DBSCAN is a well-known clustering algorithm which is based on density and is able to identify arbitrary shaped clusters and eliminate noise data. However, existing parallel implementation strategies based on MPI lack fault tolerance and there is no guarantee that their workload is balanced. Although some of Hadoop-based approaches have been proposed, they do not perform well in terms of scalability since the merge process is not efficient.We propose a scalable parallel DBSCAN algorithm by applying a partitioning strategy. It is implemented in Apache Spark. In order to reduce search time, kdtree is used in our algorithm. To achieve better performance and scalability based on kdtree, we adopt an effective partitioning technique aimed at producing balanced sub-domains which can be computed within Spark executors. Moreover, we came up with a new merging technique: through mapping the relationship between the local points and their bordering neighbors, all the partial clusters which are generated in executors are merged to form the final complete clusters. We have observed and verified (through experiments) that this merging approach is very effective in reducing the time taken for the merge phase and very scalable with increasing the number of processing cores and the generated partial clusters.We implemented the algorithm in Java, evaluated its scalability by using different number of processing cores, and using real and synthetic datasets containing up to several hundred million high-dimensional points. We used three scales of datasets to evaluate our implementation. For small scale, we use 50k, 100k, and 500k data points, obtaining up to a factor of 14.9 speedup when using 16 cores. For medium scale, we use 1.0m, 1.5m, and 1.9m data points, obtaining a factor of 109.2 speedup when using 128 cores. For large scale, we use 61.0m, 91.5m, and 115.9m data points, obtaining a factor of 8344.5 speedup when using 16384 cores.

Intel Xeon Phi is a processor based on MIC architecture that contains a large number of compute cores with a high local memory bandwidth and 512-bit vector processing units. To achieve high performance on Xeon Phi, it is important for programmers to explore all the software features provided by the Intel compiler and libraries to fully utilize the new hardware resources. In this paper, we use the K-Means algorithm to study the performance of various Intel software settings available for Xeon Phi and their impacts to the performance of K-means. At first we examine different memory layouts for storing data points using Intel compiler-intrinsic functions. During distance calculation, the computational kernel of K-means, when the size of individual input data points is not vector-friendly, we pad the data points to align with the VPU width. At last, we implement a parallel reduction to increase memory access parallelism and cache hits. These techniques enable us to successfully take advantage of thread-level parallelism and data-level parallelism on Xeon Phi. Experimental results demonstrate large performance gains over the default auto-vectorization approach. The K-Means implemented with the proposed techniques achieves up to 68.65% and 56.14% performance improvements for aligned datasets and unaligned datasets, respectively. For high-dimensional aligned datasets, we achieved up to 53.49% performance improvement on a large-scale parallel computer.

This paper explores the idea of modeling a large image data collection of polycrystal electron patterns, in order to detect insights in understanding materials discovery. There is an emerging interest in applying big data processing, management and modeling methods to scientific images, which often come in a form and with patterns only interpretable to domain experts. While large-scale machine learning approaches have demonstrated certain superiority in analyzing, summarizing, and providing an understandable route to data types like natural images, speeches and texts, scientific images is still a relatively unexplored area. Deep convolutional neural networks, despite their recent triumph in natural image understanding, are still rarely seen adapted to experimental microscopic images, especially in a large scale. To the best of our knowledge, we present the first deep learning solution towards a scientific image indexing problem using a collection of over 300K microscopic images. The result obtained is 54% better than a dictionary lookup method which is state-of-the-art in the materials science society.

Recent progress in big data and computer vision with deep learning models has gained a lot of attention. Deep learning has been performed on tasks such as image classification, object detection, image segmentation, image captioning, visual question and answering, using large collections of annotated images. This calls for more curated large image datasets with clearer descriptions, cleaner contents, and diversified usability. However, the curation and labeling of such datasets can be labor-intensive. In this paper, we present PinterNet, an algorithm for automatic curation and label generation from noisy textual descriptions, and also publish a big image dataset containing over 110K images automatically labeled with their themes. Our dataset is hierarchical in nature, it has high level category information which we refer as verticals with fine-grained thematic labels at lower level. This advocates a new type of hierarchical theme classification problem closer to human cognition and of business value. We provide benchmark performances using deep learning models based on AlexNet architecture with different pre-training schemes for this novel task and new data.

Geostatistical interpolation is the process that uses existing data and statistical models as inputs to predict data in unobserved spatio-temporal contexts as output. Kriging is a well-known geostatistical interpolation method that minimizes mean square error of prediction. The result interpolated by Kriging is accurate when consistency of statistical properties in data is assumed. However, without this assumption, Kriging interpolation has poor accuracy. To address this problem, this paper presents a new filtering-based clustering algorithm that partitions data into clusters such that the interpolation error within each cluster is significantly reduced, which in turn improves the overall accuracy. Comparisons to traditional Kriging are made with two real-world datasets using two error criteria: normalized mean square error(NMSE) and χ2 test statistics for normalized deviation measurement. Our method has reduced NMSE by more than 50% for both datasets over traditional Kriging. Moreover, χ2 tests have also shown significant improvements of our approach over traditional Kriging.

Social media has become a popular platform that connects people who share information, in particular personal opinions. Through such a fast information exchange mechanism, reputation of individuals, consumer products, or business companies can be quickly built up within a social network. Recently, applications mining social network data start emerging to find the communities sharing the same interests for marketing purposes. Knowing the reputation of social network entities, such as celebrities or business companies, can help develop better strategies for election campaigns or new product advertisements. In this paper, we propose a probabilistic graphical model to collectively measure reputations of entities in social networks. By collecting and analyzing large amount of user activities on Facebook, our model can effectively and efficiently rank entities, such as presidential candidates, professional sport teams, musician bands, and companies, based on their social reputation. The proposed model produces results largely consistent with the two publicly available systems - movie ranking in Internet Movie Database and business school ranking by the US news & World Report - with the correlation coefficients of 0.75 and -0.71, respectively.

The fast development of hospital information systems (HIS) produces a large volume of electronic medical records, which provides a comprehensive source for exploratory analysis and statistics to support clinical decision-making. In this paper, we investigate how to utilize the heterogeneous medical records to aid the clinical treatments of diabetes mellitus. Diabetes mellitus, simply diabetes, is a group of metabolic diseases, which is often accompanied with many complications. We propose a Symptom-Diagnosis-Treatment model to mine the diabetes complication patterns and to unveil the latent association mechanism between treatments and symptoms from large volume of electronic medical records. Furthermore, we study the demographic statistics of patient population w.r.t. complication patterns in real data and observe several interesting phenomena. The discovered complication and treatment patterns can help physicians better understand their specialty and learn previous experiences. Our experiments on a collection of one-year diabetes clinical records from a famous geriatric hospital demonstrate the effectiveness of our approaches.

This paper proposes a method based on conditional random fields to incorporate sentence structure (syntax and semantics) and context information to identify sentiments of sentences within a document. It also proposes and evaluates two different active learning strategies for labeling sentiment data. The experiments with the proposed approach demonstrate a 5-15% improvement in accuracy on Amazon customer reviews compared to existing supervised learning and rule-based methods.

Biclustering refers to simultaneous clustering of objects and their features. Use of biclustering is gaining momentum in areas such as text mining, gene expression analysis and collaborative filtering. Due to requirements for high performance in large scale data processing applications such as Collaborative filtering in E-commerce systems and large scale genome-wide gene expression analysis in microarray experiments, a high performance prallel/distributed solution for biclustering problem is highly desirable. Recently, Ahmad et al [1] showed that Bipartite Spectral Partitioning, which is a popular technique for biclustering, can be reformulated as a graph drawing problem where objective is to minimize Hall's energy of the bipartite graph representation of the input data. They showed that optimal solution to this problem is achieved when nodes are placed at the barycenter of their neighbors. In this paper, we provide a parallel algorithm for biclustering based on this formulation. We show that parallel energy minimization using barycenter heuristic is embarrassingly parallel. The challenge is to design a bi-cluster identification algorithm which is scalable as well as accurate. We show that our parallel implementation is not just extremely scalable, it is comparable in accuracy as well with serial implementation. We have evaluated proposed parallel biclustering algorithm with large synthetic data sets on upto 256 processors. Experimental evaluation shows large superlinear speedups, scalability and high level of accuracy.

Existing algorithms for mining frequent patterns are facing challenges to handle databases (a) of increasingly large sizes, (b) consisting of variable-length, irregularly-spaced data, and (c) with mixed or even unknown properties. In this paper, we propose a novel self-adaptive algorithm D-CLUB that thoroughly addresses these issues by progressively clustering the database into condensed association bitmaps, applying a differential technique to digest and remove dense patterns, and then mining the remaining tiny bitmaps directly through fast aggregate bit operations. The bitmaps are well organized into rectangular two-dimensional matrices and adaptively refined in regions that necessitate further computation. We show that this approach not only drastically cuts down the original database size but also largely reduces and simplifies the mining computation for a wide variety of datasets and parameters. We compare D-CLUB with various state-of-the-art algorithms and show significant performance improvement in all cases.

MEMS-based storage systems have recently generated significant interest due to their potential to be faster and more efficient than disks, while providing the non-volatility property. Designing data layouts for these devices is a challenging, important and interesting problem. In this paper, we explore various ways of placing a database on a MEMS-based storage architecture. Three novel data layouts are proposed after considering the MEMS device characteristics and the access patterns arising from queries. We then design the access methodology for each layout and evaluate these layouts based on their respective I/O service times. Overall, our results were able to identify the intricacies of placing data on a MEMS-based storage and also ascertain the large potential of MEMS-based devices for databases.

It is very common that modern large-scale scientific applications employ multiple compute and storage resources in a heterogeneously distributed environment. Working effectively and efficiently in such an environment is one of the major concerns for designing meta-data management systems. The authors present an integrated graphical user interface (GUI) that makes the entire environment virtually an easy-to-use control platform for managing complex programs and their large datasets. To hide the I/O latency when the the user carries out interactive visualization, aggressive prefetching and caching techniques are employed in our GUI. The performance numbers show that the design of our Java GUI has achieved the goals of both high performance and ease-of-use.