Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

We present a detailed study of the energetics of water clusters (H$_2$O)$_n$ with $n \le 6$, comparing diffusion Monte Carlo (DMC) and approximate density functional theory (DFT) with well converged coupled-cluster benchmarks. We use the many-body decomposition of the total energy to classify the errors of DMC and DFT into 1-body, 2-body and beyond-2-body components. Using both equilibrium cluster configurations and thermal ensembles of configurations, we find DMC to be uniformly much more accurate than DFT, partly because some of the approximate functionals give poor 1-body distortion energies. Even when these are corrected, DFT remains considerably less accurate than DMC. When both 1- and 2-body errors of DFT are corrected, some functionals compete in accuracy with DMC; however, other functionals remain worse, showing that they suffer from significant beyond-2-body errors. Combining the evidence presented here with the recently demonstrated high accuracy of DMC for ice structures, we suggest how DMC can now be used to provide benchmarks for larger clusters and for bulk liquid water.Comment: 34 pages, 6 figure

Model Accuracy and Runtime Tradeoff in Distributed Deep Learning:A Systematic Study

This paper presents Rudra, a parameter server based distributed computing framework tuned for training large-scale deep neural networks. Using variants of the asynchronous stochastic gradient descent algorithm we study the impact of synchronization protocol, stale gradient updates, minibatch size, learning rates, and number of learners on runtime performance and model accuracy. We introduce a new learning rate modulation strategy to counter the effect of stale gradients and propose a new synchronization protocol that can effectively bound the staleness in gradients, improve runtime performance and achieve good model accuracy. Our empirical investigation reveals a principled approach for distributed training of neural networks: the mini-batch size per learner should be reduced as more learners are added to the system to preserve the model accuracy. We validate this approach using commonly-used image classification benchmarks: CIFAR10 and ImageNet.Comment: Accepted by The IEEE International Conference on Data Mining 2016 (ICDM 2016

Development and Validation of a Rule-based Time Series Complexity Scoring Technique to Support Design of Adaptive Forecasting DSS

Evidence from forecasting research gives reason to believe that understanding time series complexity can enable design of adaptive forecasting decision support systems (FDSSs) to positively support forecasting behaviors and accuracy of outcomes. Yet, such FDSS design capabilities have not been formally explored because there exists no systematic approach to identifying series complexity. This study describes the development and validation of a rule-based complexity scoring technique (CST) that generates a complexity score for time series using 12 rules that rely on 14 features of series. The rule-based schema was developed on 74 series and validated on 52 holdback series using well-accepted forecasting methods as benchmarks. A supporting experimental validation was conducted with 14 participants who generated 336 structured judgmental forecasts for sets of series classified as simple or complex by the CST. Benchmark comparisons validated the CST by confirming, as hypothesized, that forecasting accuracy was lower for series scored by the technique as complex when compared to the accuracy of those scored as simple. The study concludes with a comprehensive framework for design of FDSS that can integrate the CST to adaptively support forecasters under varied conditions of series complexity. The framework is founded on the concepts of restrictiveness and guidance and offers specific recommendations on how these elements can be built in FDSS to support complexity

Preliminary study of 10Be/7Be in rainwater from Xi'an by Accelerator Mass Spectrometry

The 10Be/7Be ratio is a sensitive tracer for the study of atmospheric transport, particularly with regard to stratosphere-troposphere exchange. Measurements with high accuracy and efficiency are crucial to 7Be and 10Be tracer studies. This article describes sample preparation procedures and analytical benchmarks for 7Be and 10Be measurements at the Xian Accelerator Mass Spectrometry (Xian-AMS) laboratory for the study of rainwater samples. We describe a sample preparation procedure to fabricate beryllium oxide (BeO) AMS targets that includes co-precipitation, anion exchange column separation and purification. We then provide details for the AMS measurement of 7Be and 10Be following the sequence BeO- -> Be2+ -> Be4+ in the Xian- AMS. The 10Be/7Be ratio of rainwater collected in Xian is shown to be about 1.3 at the time of rainfall. The virtue of the method described here is that both 7Be and 10Be are measured in the same sample, and is suitable for routine analysis of large numbers of rainwater samples by AMS

Rule Based Forecasting [RBF] - Improving Efficacy of Judgmental Forecasts Using Simplified Expert Rules

Rule-based Forecasting (RBF) has emerged to be an effective forecasting model compared to well-accepted benchmarks. However, the original RBF model, introduced in1992, incorporates 99 production rules and is, therefore, difficult to apply judgmentally. In this research study, we present a core rule-set from RBF that can be used to inform both judgmental forecasting practice and pedagogy. The simplified rule-set, called coreRBF, is validated by asking forecasters to judgmentally apply the rules to time series forecasting tasks. Results demonstrate that forecasting accuracy from judgmental use of coreRBF is not statistically different from that reported from similar applications of RBF. Further, we benchmarked these coreRBF forecasts against forecasts from (a) untrained forecasters, (b) an expert system based on RBF, and (c) the original 1992 RBF study. Forecast accuracies were in the hypothesized direction, arguing for the generalizability and validity of the coreRBF rules

El Paso Housing Sector Econometric Forecast Accuracy

There is comparatively little empirical evidence regarding the accuracy of regional housing sector forecasts. Much of the recent analysis conducted for this topic is developed for housing starts and indicates a relatively poor track record. This study examines residential real estate forecasts previously published for El Paso, TX using a structural econometric model. Model coverage is much broader than just starts. Similar to earlier studies, the previously published econometric predictions frequently do not fare very well against the selected random walk benchmarks utilized for the various series under consideration.applied econometrics, metropolitan housing sector forecasts, Agribusiness, Community/Rural/Urban Development, Political Economy, C53, R15, R31,

A Survey on Graph Kernels

Graph kernels have become an established and widely-used technique for solving classification tasks on graphs. This survey gives a comprehensive overview of techniques for kernel-based graph classification developed in the past 15 years. We describe and categorize graph kernels based on properties inherent to their design, such as the nature of their extracted graph features, their method of computation and their applicability to problems in practice. In an extensive experimental evaluation, we study the classification accuracy of a large suite of graph kernels on established benchmarks as well as new datasets. We compare the performance of popular kernels with several baseline methods and study the effect of applying a Gaussian RBF kernel to the metric induced by a graph kernel. In doing so, we find that simple baselines become competitive after this transformation on some datasets. Moreover, we study the extent to which existing graph kernels agree in their predictions (and prediction errors) and obtain a data-driven categorization of kernels as result. Finally, based on our experimental results, we derive a practitioner's guide to kernel-based graph classification