Dynamic load balancing for the distributed mining of molecular structures

In molecular biology, it is often desirable to find common properties in large numbers of drug candidates. One family of methods stems from the data mining community, where algorithms to find frequent graphs have received increasing attention over the past years. However, the computational complexity of the underlying problem and the large amount of data to be explored essentially render sequential algorithms useless. In this paper, we present a distributed approach to the frequent subgraph mining problem to discover interesting patterns in molecular compounds. This problem is characterized by a highly irregular search tree, whereby no reliable workload prediction is available. We describe the three main aspects of the proposed distributed algorithm, namely, a dynamic partitioning of the search space, a distribution process based on a peer-to-peer communication framework, and a novel receiverinitiated load balancing algorithm. The effectiveness of the distributed method has been evaluated on the well-known National Cancer Institute’s HIV-screening data set, where we were able to show close-to linear speedup in a network of workstations. The proposed approach also allows for dynamic resource aggregation in a non dedicated computational environment. These features make it suitable for large-scale, multi-domain, heterogeneous environments, such as computational grids.

New strings for old : the role of similarity processing in an incidental learning task

This paper reports three experiments that examine the role of similarity processing in McGeorge and Burton's (1990) incidental learning task. In the experiments subjects performed a distractor task involving four-digit number strings, all of which conformed to a simple hidden rule. They were then given a forced-choice memory test in which they were presented with pairs of strings and were led to believe that one string of each pair had appeared in the prior learning phase. Although this was not the case, one string of each pair did conform to the hidden rule. Experiment 1 showed that, as in the McGeorge and Burton study, subjects were significantly more likely to select test strings that conformed to the hidden rule. However, additional analyses suggested that rather than having implicitly abstracted the rule, subjects may have been selecting strings that were in some way similar to those seen during the learning phase. Experiments 2 and 3 were designed to try to separate out effects due to similarity from those due to implicit rule abstraction. It was found that the results were more consistent with a similarity-based model than implicit rule abstraction per se.

High performance subgraph mining in molecular compounds

Structured data represented in the form of graphs arises in several fields of the science and the growing amount of available data makes distributed graph mining techniques particularly relevant. In this paper, we present a distributed approach to the frequent subgraph mining problem to discover interesting patterns in molecular compounds. The problem is characterized by a highly irregular search tree, whereby no reliable workload prediction is available. We describe the three main aspects of the proposed distributed algorithm, namely a dynamic partitioning of the search space, a distribution process based on a peer-to-peer communication framework, and a novel receiver-initiated, load balancing algorithm. The effectiveness of the distributed method has been evaluated on the well-known National Cancer Institute’s HIV-screening dataset, where the approach attains close-to linear speedup in a network of workstations.

Personal status laws in Morocco and Tunisia: A comparative exploration of the possibilities for equality-enhancing reform in Bangladesh

This paper focuses on successful reform strategies invoked in parts of the Muslim world to address issues of gender inequality in the context of Islamic personal law. It traces the development of personal status laws in Tunisia and Morocco, exploring the models they offer in initiating equality-enhancing reforms in Bangladesh, where a secular and equality-based reform approach conflicts with Islamic-based conservatism. Recent landmark family law reforms in Morocco show the possibility of achieving ‘women-friendly’ reforms within an Islamic legal framework. Moreover, the Tunisian Personal Status Code, with its successive reforms, shows that a gender equality-based model of personal law can be successfully integrated into the Muslim way of life. This study examines the response of Muslim societies to equality-based reforms and differences in approach in initiating them. The paper maps these sometimes competing approaches, locating them within contemporary feminist debates related to gender equality in the East and West.

Impact of land cover changes on the South African climate

The Joint UK Land Environmental Simulator (JULES) was run offline to investigate the sensitivity of land surface type changes over South Africa. Sensitivity tests were made in idealised experiments where the actual land surface cover is replaced by a single homogeneous surface type. The vegetation surface types on which some of the experiments were made are static. Experimental tests were evaluated against the control. The model results show among others that the change of the surface cover results in changes of other variables such as soil moisture, albedo, net radiation and etc. These changes are also visible in the spin up process. The model shows different surfaces spinning up at different cycles. Because JULES is the land surface model of Unified Model, the results could be more physically meaningful if it is coupled to the Unified Model.

Emergence of Chenopodium album and Stellaria media of different origins under different climatic conditions

The emergence behaviour of weed species in relation to cultural and meteorological events was studied. Dissimilarities between populations in dormancy and germination ecology, between-year maturation conditions and seed quality and burial site climate all contribute to potentially unpredictable variability. Therefore, a weed emergence data set was produced for weed seeds of Stellaria media and Chenopodium album matured and collected from three populations (Italy, Sweden and UK). The seeds were collected in two consecutive seasons (1999 and 2000) and subsequently buried in the autumn of the same year of maturation in eight contrasting climatic locations throughout Europe and the USA. The experiment sought to explore and explain differences between the three populations in their emergence behaviour. Evidence was demonstrated of synchrony in the timing of the emergence of different populations of a species at a given burial site. The relative magnitudes of emergence from the three populations at a given burial site in a given year were generally similar across all the burial sites in the study. The resulting data set was also used to construct a simple weed emergence model, which was tested for its application to the range of different burial environments and populations. The study demonstrated the possibility of using a simple thermal time-based model to describe part of the emergence behaviour across different burial sites, seed populations and seasons, and a simple winter chilling relationship to adjust for the magnitude of the flush of emergence at a given burial site. This study demonstrates the possibility of developing robust generic models for simple predictions of emergence timing across populations.

A new algorithm for OFDM joint data detection and phase noise cancellation

This paper proposes a new iterative algorithm for OFDM joint data detection and phase noise (PHN) cancellation based on minimum mean square prediction error. We particularly highlight the problem of "overfitting" such that the iterative approach may converge to a trivial solution. Although it is essential for this joint approach, the overfitting problem was relatively less studied in existing algorithms. In this paper, specifically, we apply a hard decision procedure at every iterative step to overcome the overfitting. Moreover, compared with existing algorithms, a more accurate Pade approximation is used to represent the phase noise, and finally a more robust and compact fast process based on Givens rotation is proposed to reduce the complexity to a practical level. Numerical simulations are also given to verify the proposed algorithm.

Enhancing change detection in low-quality surveillance footage using markov random fields

Urban surveillance footage can be of poor quality, partly due to the low quality of the camera and partly due to harsh lighting and heavily reflective scenes. For some computer surveillance tasks very simple change detection is adequate, but sometimes a more detailed change detection mask is desirable, eg, for accurately tracking identity when faced with multiple interacting individuals and in pose-based behaviour recognition. We present a novel technique for enhancing a low-quality change detection into a better segmentation using an image combing estimator in an MRF based model.

Climate change and the British Uplands: evidence for decision-making

We summarise the work of an interdisciplinary network set up to explore the impacts of climate change in the British Uplands. In this CR Special, the contributors present the state of knowledge and this introduction synthesises this knowledge and derives implications for decision makers. The Uplands are valued semi-natural habitats, providing ecosystem services that have historically been taken for granted. For example, peat soils, which are mostly found in the Uplands, contain around 50% of the terrestrial carbon in the UK. Land management continues to be a driver of ecosystem service delivery. Degraded and managed peatlands are subject to erosion and carbon loss with negative impacts on biodiversity, carbon storage and water quality. Climate change is already being experienced in British Uplands and is likely to exacerbate these pressures. Climate envelope models suggest as much as 50% of British Uplands and peatlands will be exposed to climate stress by the end of the 21st century under low and high emissions scenarios. However, process-based models of the response of organic soils to this climate stress do not give a consistent indication of what this will mean for soil carbon: results range from a very slight increase in uptake, through a clear decline, to a net carbon loss. Preserving existing peat stocks is an important climate mitigation strategy, even if new peat stops forming. Preserving upland vegetation cover is a key win–win management strategy that will reduce erosion and loss of soil carbon, and protect a variety of services such as the continued delivery of a high quality water resource.

Assessing the vulnerability of blanket peat to climate change using an ensemble of statistical bioclimatic envelope models

We assessed the vulnerability of blanket peat to climate change in Great Britain using an ensemble of 8 bioclimatic envelope models. We used 4 published models that ranged from simple threshold models, based on total annual precipitation, to Generalised Linear Models (GLMs, based on mean annual temperature). In addition, 4 new models were developed which included measures of water deficit as threshold, classification tree, GLM and generalised additive models (GAM). Models that included measures of both hydrological conditions and maximum temperature provided a better fit to the mapped peat area than models based on hydrological variables alone. Under UKCIP02 projections for high (A1F1) and low (B1) greenhouse gas emission scenarios, 7 out of the 8 models showed a decline in the bioclimatic space associated with blanket peat. Eastern regions (Northumbria, North York Moors, Orkney) were shown to be more vulnerable than higher-altitude, western areas (Highlands, Western Isles and Argyle, Bute and The Trossachs). These results suggest a long-term decline in the distribution of actively growing blanket peat, especially under the high emissions scenario, although it is emphasised that existing peatlands may well persist for decades under a changing climate. Observational data from long-term monitoring and manipulation experiments in combination with process-based models are required to explore the nature and magnitude of climate change impacts on these vulnerable areas more fully.

The case of negative day-ahead electricity prices

In recent years, Germany has significantly increased its share of electricity produced from renewable sources, which is mainly due to the Renewable Energy Act (EEG). The EEG substantially impacts the dynamics of intra-day electricity prices by increasing the likelihood of negative prices. In this paper, we present a non-Gaussian process to model German intra-day electricity prices and propose an estimation procedure for this model. Most importantly, our model is able to generate extreme positive and negative spikes. A simulation study demonstrates the ability of our model to capture the characteristics of the data.

Phosphorus loss from agricultural catchments: pathways and implications for management

The contribution non-point P sources make to the total P loading on water bodies in agricultural catchments has not been fully appreciated. Using data derived from plot scale experimental studies, and modelling approaches developed to simulate system behaviour under differing management scenarios, a fuller understanding of the processes controlling P export and transformations along non-point transport pathways can be achieved. One modelling approach which has been successfully applied to large UK catchments (50-350km2 in area) is applied here to a small, 1.5 km2 experimental catchment. The importance of scaling is discussed in the context of how such approaches can extrapolate the results from plot-scale experimental studies to full catchment scale. However, the scope of such models is limited, since they do not at present directly simulate the processes controlling P transport and transformation dynamics. As such, they can only simulate total P export on an annual basis, and are not capable of prediction over shorter time scales. The need for development of process-based models to help answer these questions, and for more comprehensive UK experimental studies is highlighted as a pre-requisite for the development of suitable and sustainable management strategies to reduce non-point P loading on water bodies in agricultural catchments.

Forecasting with vector autoregressive models of data vintages: US output growth and inflation

Vintage-based vector autoregressive models of a single macroeconomic variable are shown to be a useful vehicle for obtaining forecasts of different maturities of future and past observations, including estimates of post-revision values. The forecasting performance of models which include information on annual revisions is superior to that of models which only include the first two data releases. However, the empirical results indicate that a model which reflects the seasonal nature of data releases more closely does not offer much improvement over an unrestricted vintage-based model which includes three rounds of annual revisions.

Ecosystem effects of CO2 concentration: evidence from past climates

Atmospheric CO2 concentration has varied from minima of 170-200 ppm in glacials to maxima of 280-300 ppm in the recent interglacials. Photosynthesis by C-3 plants is highly sensitive to CO2 concentration variations in this range. Physiological consequences of the CO2 changes should therefore be discernible in palaeodata. Several lines of evidence support this expectation. Reduced terrestrial carbon storage during glacials, indicated by the shift in stable isotope composition of dissolved inorganic carbon in the ocean, cannot be explained by climate or sea-level changes. It is however consistent with predictions of current process-based models that propagate known physiological CO2 effects into net primary production at the ecosystem scale. Restricted forest cover during glacial periods, indicated by pollen assemblages dominated by non-arboreal taxa, cannot be reproduced accurately by palaeoclimate models unless CO2 effects on C-3-C-4 plant competition are also modelled. It follows that methods to reconstruct climate from palaeodata should account for CO2 concentration changes. When they do so, they yield results more consistent with palaeoclimate models. In conclusion, the palaeorecord of the Late Quaternary, interpreted with the help of climate and ecosystem models, provides evidence that CO2 effects at the ecosystem scale are neither trivial nor transient.

Assessing the quality of modelled 3D protein structures using the ModFOLD server

Model quality assessment programs (MQAPs) aim to assess the quality of modelled 3D protein structures. The provision of quality scores, describing both global and local (per-residue) accuracy are extremely important, as without quality scores we are unable to determine the usefulness of a 3D model for further computational and experimental wet lab studies.Here, we briefly discuss protein tertiary structure prediction, along with the biennial Critical Assessment of Techniques for Protein Structure Prediction (CASP) competition and their key role in driving the field of protein model quality assessment methods (MQAPs). We also briefly discuss the top MQAPs from the previous CASP competitions. Additionally, we describe our downloadable and webserver-based model quality assessment methods: ModFOLD3, ModFOLDclust, ModFOLDclustQ, ModFOLDclust2, and IntFOLD-QA. We provide a practical step-by-step guide on using our downloadable and webserver-based tools and include examples of their application for improving tertiary structure prediction, ligand binding site residue prediction, and oligomer predictions.