Probabilistic performance estimators for computational chemistry methods: Systematic Improvement Probability and Ranking Probability Matrix. I. Theory

The comparison of benchmark error sets is an essential tool for the evaluation of theories in computational chemistry. The standard ranking of methods by their Mean Unsigned Error is unsatisfactory for several reasons linked to the non-normality of the error distributions and the presence of underlying trends. Complementary statistics have recently been proposed to palliate such deficiencies, such as quantiles of the absolute errors distribution or the mean prediction uncertainty. We introduce here a new score, the systematic improvement probability (SIP), based on the direct system-wise comparison of absolute errors. Independently of the chosen scoring rule, the uncertainty of the statistics due to the incompleteness of the benchmark data sets is also generally overlooked. However, this uncertainty is essential to appreciate the robustness of rankings. In the present article, we develop two indicators based on robust statistics to address this problem: P_{inv}, the inversion probability between two values of a statistic, and \mathbf{P}_{r}, the ranking probability matrix. We demonstrate also the essential contribution of the correlations between error sets in these scores comparisons

High-order DG solvers for under-resolved turbulent incompressible flows: A comparison of L2L^2 and HH(div) methods

The accurate numerical simulation of turbulent incompressible flows is a challenging topic in computational fluid dynamics. For discretisation methods to be robust in the under-resolved regime, mass conservation as well as energy stability are key ingredients to obtain robust and accurate discretisations. Recently, two approaches have been proposed in the context of high-order discontinuous Galerkin (DG) discretisations that address these aspects differently. On the one hand, standard $L^2$-based DG discretisations enforce mass conservation and energy stability weakly by the use of additional stabilisation terms. On the other hand, pointwise divergence-free $H(\operatorname{div})$-conforming approaches ensure exact mass conservation and energy stability by the use of tailored finite element function spaces. The present work raises the question whether and to which extent these two approaches are equivalent when applied to under-resolved turbulent flows. This comparative study highlights similarities and differences of these two approaches. The numerical results emphasise that both discretisation strategies are promising for under-resolved simulations of turbulent flows due to their inherent dissipation mechanisms.Comment: 24 pages, 13 figure

The interaction between monoamine oxidase A and punitive discipline in the development of antisocial behavior: Mediation by maladaptive social information processing.

Previous studies demonstrate that boys' monoamine oxidase A (MAOA) genotype interacts with adverse rearing environments in early childhood, including punitive discipline, to predict later antisocial behavior. Yet the mechanisms by which MAOA and punitive parenting interact during childhood to amplify risk for antisocial behavior are not well understood. In the present study, hostile attributional bias and aggressive response generation during middle childhood, salient aspects of maladaptive social information processing, were tested as possible mediators of this relation in a sample of 187 low-income men followed prospectively from infancy into early adulthood. Given racial-ethnic variation in MAOA allele frequencies, analyses were conducted separately by race. In both African American and Caucasian men, those with the low-activity MAOA allele who experienced more punitive discipline at age 1.5 generated more aggressive responses to perceived threat at age 10 relative to men with the high-activity variant. In the African American subsample only, formal mediation analyses indicated a marginally significant indirect effect of maternal punitiveness on adult arrest records via aggressive response generation in middle childhood. The findings suggest that maladaptive social information processing may be an important mechanism underlying the association between MAOA × Parenting interactions and antisocial behavior in early adulthood. The present study extends previous work in the field by demonstrating that MAOA and harsh parenting assessed in early childhood interact to not only predict antisocial behavior in early adulthood, but also predict social information processing, a well-established social-cognitive correlate of antisocial behavior

Formal analysis techniques for gossiping protocols

We give a survey of formal verification techniques that can be used to corroborate existing experimental results for gossiping protocols in a rigorous manner. We present properties of interest for gossiping protocols and discuss how various formal evaluation techniques can be employed to predict them

Share issuing privatizations in China: Determinants of public share allocation and underpricing.

Using data on 451 Chinese privatizations over the period 1994-2002, this paper empirically investigates the firm and stock market characteristics that determine the size of the portion of new shares sold to the general public and underpricing at SIP-time. We find that poor performance and financing constraints, reflected by a low profitability and high leverage, mainly drive public share allocation. Also, the government widens ownership to a larger extent in firms that receive substantial subsidies. By contrast, stock market returns pre-SIP and variables capturing the firmâ??s growth opportunities do not positively affect public share allocation. Yet, in firms with a low market-to-book ratio, the government is more likely to relinquish its majority stake at SIP-time. The determinants of underpricing further illustrate the uniqueness of SIPs compared to private-firm IPOs. Overall, there is little evidence that information asymmetries regarding firm value influence first-day returns whereas stock market conditions have an impact. After accounting for the endogeneity of the public share allocation decision, we find that the fraction of ownership divested is significantly positively related to underpricing.Accounting; Characteristics; Constraint; Data; Decision; Determinants; Firm value; Firms; Government divestment; Growth; Impact; Information; Market; Motives for going public; Opportunities; Ownership; Performance; Privatization; Profitability; Research; Size; Subsidies; Underpricing; Value; Variables;