Recent advances in the SISSO method and their implementation in the SISSO++ code.

Accurate and explainable artificial-intelligence (AI) models are promising tools for accelerating the discovery of new materials. Recently, symbolic regression has become an increasingly popular tool for explainable AI because it yields models that are relatively simple analytical descriptions of target properties. Due to its deterministic nature, the sure-independence screening and sparsifying operator (SISSO) method is a particularly promising approach for this application. Here, we describe the new advancements of the SISSO algorithm, as implemented into SISSO++, a C++ code with Python bindings. We introduce a new representation of the mathematical expressions found by SISSO. This is a first step toward introducing "grammar" rules into the feature creation step. Importantly, by introducing a controlled nonlinear optimization to the feature creation step, we expand the range of possible descriptors found by the methodology. Finally, we introduce refinements to the solver algorithms for both regression and classification, which drastically increase the reliability and efficiency of SISSO. For all these improvements to the basic SISSO algorithm, we not only illustrate their potential impact but also fully detail how they operate both mathematically and computationally.

Anharmonicity in Thermal Insulators: An Analysis from First Principles.

The anharmonicity of atomic motion limits the thermal conductivity in crystalline solids. However, a microscopic understanding of the mechanisms active in strong thermal insulators is lacking. In this Letter, we classify 465 experimentally known materials with respect to their anharmonicity and perform fully anharmonic ab initio Green-Kubo calculations for 58 of them, finding 28 thermal insulators with κ<10 W/mK including 6 with ultralow κ≲1 W/mK. Our analysis reveals that the underlying strong anharmonic dynamics is driven by the exploration of metastable intrinsic defect geometries. This is at variance with the frequently applied perturbative approach, in which the dynamics is assumed to evolve around a single stable geometry.

Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites.

Symbolic regression identifies nonlinear, analytical expressions relating materials properties and key physical parameters. However, the pool of expressions grows rapidly with complexity, compromising its efficiency. We tackle this challenge hierarchically: identified expressions are used as inputs for further obtaining more complex expressions. Crucially, this framework can transfer knowledge among properties, as demonstrated using the sure-independence-screening-and-sparsifying-operator approach to identify expressions for lattice constant and cohesive energy, which are then used to model the bulk modulus of ABO_{3} perovskites.

Polymeric frustrated Lewis pairs in CO2/cyclic ether coupling catalysis.

Frustrated Lewis pairs (FLPs) are now ubiquitous as metal-free catalysts in an array of different chemical transformations. In this paper we show that this reactivity can be transferred to a polymeric system, offering advantageous opportunities at the interface between catalysis and stimuli-responsive materials. Formation of cyclic carbonates from cyclic ethers using CO2 as a C1 feedstock continues to be dominated by metal-based systems. When paired with a suitable nucleophile, discrete aryl or alkyl boranes have shown significant promise as metal-free Lewis acidic alternatives, although catalyst reuse remains illusive. Herein, we leverage the reactivity of FLPs in a polymeric system to promote CO2/cyclic ether coupling catalysis that can be tuned for the desired epoxide or oxetane substrate. Moreover, these macromolecular FLPs can be reused across multiple reaction cycles, further increasing their appeal over analogous small molecule systems.

Cyclic Ether Triggers for Polymeric Frustrated Lewis Pair Gels.

Sterically hindered Lewis acid and base centers are unable to form Lewis adducts, instead forming frustrated Lewis pairs (FLPs), where latent reactivity can be utilized for the activation of small molecules. Applying FLP chemistry into polymeric frameworks transforms this chemistry into responsive and functional materials. Here, we report a versatile synthesis strategy for the preparation of macromolecular FLPs and explore its potential with the ring-opening reactions of cyclic ethers. Addition of the cyclic substrates triggered polymer network formation, where the extent of cross-linking, strength of network, and reactivity are tuned by the steric and electronic properties of the ethers. The resultant networks behave like covalently cross-linked polymers, demonstrating the versatility of FLPs to simultaneously tune both small-molecule capture and mechanical properties of materials.

Synovial neutrophilic gelatinase-associated lipocalin in the diagnosis of periprosthetic joint infection after total knee arthroplasty.

BACKGROUND: Periprosthetic joint infection (PJI) is one of the most serious complications following total knee arthroplasty (TKA). However, the diagnosis remains a challenge for clinicians. In 2011, the muscoskeletal infection society (MSIS) criteria provided a consensus which has been updated in 2013, but these criteria are complex and contain tests that are time-consuming. The same is applicable to the pro-Implant guidelines. Therefore, a simpler diagnostic test is desirable. OBJECTIVES: The value of neutrophil gelatinase-associated lipocalin (NGAL), leucocyte esterase (LE) levels, and the white blood cell (WBC) count in synovial fluid to diagnose PJI after TKA was evaluated. METHODS: In a retrospective cohort study, we analyzed 89 synovial fluid samples from 86 patients with suspected PJI after TKA. Thirteen and 23 of those samples were classified as PJI according to the MSIS and pro-Implant criteria, respectively. Subsequently, NGAL, LE levels, and the WBC count were determined, the former one using an immunoassay. Using either the MSIS or pro-Implant criteria as the golden standard for PJI, sensitivity and specificity of those markers were determined with ROC curves, and medians were compared with Mann-Whitney U and Pearson Chi-square tests. RESULTS: When applying the MSIS criteria, NGAL revealed 92% sensitivity and 83% specificity. WBC count showed similar sensitivity (92%) and specificity (84%), whereas sensitivity and specificity for LE were 39% and 88% respectively. When applying the pro-Implant criteria, sensitivity was 95% and specificity was 95% for NGAL. Sensitivity and specificity for WBC count were 100% and 97% and for LE 39% and 92% respectively. CONCLUSION: NGAL and WBC count in synovial fluid has high accuracy in the diagnosis of PJI after TKA and should seriously be considered as part of PJI diagnostics. Leucocyte esterase can serve as rule-in criterion peroperatively. These conclusions are independent of which criteria set was used as golden standard.

No selection for change in polyandry under experimental evolution.

What drives mating system variation is a major question in evolutionary biology. Female multiple mating (polyandry) has diverse evolutionary consequences, and there are many potential benefits and costs of polyandry. However, our understanding of its evolution is biased towards studies enforcing monandry in polyandrous species. What drives and maintains variation in polyandry between individuals, genotypes, populations and species remains poorly understood. Genetic variation in polyandry may be actively maintained by selection, or arise by chance if polyandry is selectively neutral. In Drosophila pseudoobscura, there is genetic variation in polyandry between and within populations. We used isofemale lines to found replicate populations with high or low initial levels of polyandry and tracked polyandry under experimental evolution over seven generations. Polyandry remained relatively stable, reflecting the starting frequencies of the experimental populations. There were no clear fitness differences between high versus low polyandry genotypes, and there was no signature of balancing selection. We confirmed these patterns in direct comparisons between evolved and ancestral females and found no consequences of polyandry for female fecundity. The absence of differential selection even when initiating populations with major differences in polyandry casts some doubt on the importance of polyandry for female fitness.

Modeling optical coupling of plasmons and inhomogeneously broadened emitters.

Optically coupling quantum emitters to nanoparticles provides the foundation for many plasmonic applications. Including quantum mechanical effects within the calculations can be crucial for designing new devices, but classical approximations are sometimes sufficient. Comprehending how the classical and quantum mechanical descriptions of quantum emitters alter their calculated optical response will lead to a better understanding of how to design devices. Here, we describe how the semiclassical Maxwell-Liouville method can be used to calculate the optical response from inhomogeneously broadened states. After describing the Maxwell-Liouville algorithm, we use the method to study the photon echoes from quantum dots and compare the results against analytical models. We then modify the quantum dot's state distribution to match a PbS 850 nm quantum dot's absorption spectra to see how the complete quasi-band structure affects their coupling to gold nanoislands. Finally, we compare the results with previously published work to demonstrate where the complete quantum dot description is necessary.

Evaluation of Staphylococcus aureus Eradication Therapy in Vascular Surgery.

INTRODUCTION: Surgical site infections (SSI) are a serious complication in vascular surgery which may lead to severe morbidity and mortality. Staphylococcus aureus nasal carriage is associated with increased risk for development of SSIs in central vascular surgery. The risk for SSI can be reduced by perioperative eradication of S. aureus carriage in cardiothoracic and orthopedic surgery. This study analyzes the relation between S. aureus eradication therapy and SSI in a vascular surgery population. METHODS: A prospective cohort study was performed, including all patients undergoing vascular surgery between February 2013 and April 2015. Patients were screened for S. aureus nasal carriage and, when tested positive, were subsequently treated with eradication therapy. The presence of SSI was recorded based on criteria of the CDC. The control group consisted of a cohort of vascular surgery patients in 2010, who were screened, but received no treatment. RESULTS: A total of 444 patients were screened. 104 nasal swabs were positive for S. aureus, these patients were included in the intervention group. 204 patients were screened in the 2010 cohort. 51 tested positive and were included in the control group. The incidence of S. aureus infection was 5 out of 51 (9.8%) in the control group versus 3 out of 104 in the eradication group (2.2%; 95% confidence interval 0.02-1.39; P = 0.13). A subgroup analysis showed that the incidence of S. aureus infection was 3 out of 23 (13.0%) in the control group in central reconstructive surgery versus 0 out of 44 in the intervention group (P = 0.074). The reduction of infection pressure by S. aureus was stronger than the reduction of infection pressure by other pathogens (exact maximum likelihood estimation; OR = 0.0724; 95% CI: 0.001-0.98; p = 0.0475). CONCLUSION: S. aureus eradication therapy reduces the infection pressure of S. aureus, resulting in a reduction of SSIs caused by S. aureus.

Dyeing insects for behavioral assays: the mating behavior of anesthetized Drosophila.

Mating experiments using Drosophila have contributed greatly to the understanding of sexual selection and behavior. Experiments often require simple, easy and cheap methods to distinguish between individuals in a trial. A standard technique for this is CO2 anaesthesia and then labelling or wing clipping each fly. However, this is invasive and has been shown to affect behavior. Other techniques have used coloration to identify flies. This article presents a simple and non-invasive method for labelling Drosophila that allows them to be individually identified within experiments, using food coloring. This method is used in trials where two males compete to mate with a female. Dyeing allowed quick and easy identification. There was, however, some difference in the strength of the coloration across the three species tested. Data is presented showing the dye has a lower impact on mating behavior than CO2 in Drosophila melanogaster. The impact of CO2 anaesthesia is shown to depend on the species of Drosophila, with D. pseudoobscura and D. subobscura showing no impact, whereas D. melanogaster males had reduced mating success. The dye method presented is applicable to a wide range of experimental designs.

Coevolutionary dynamics of polyandry and sex-linked meiotic drive.

Segregation distorters located on sex chromosomes are predicted to sweep to fixation and cause extinction via a shortage of one sex, but in nature they are often found at low, stable frequencies. One potential resolution to this longstanding puzzle involves female multiple mating (polyandry). Because many meiotic drivers severely reduce the sperm competitive ability of their male carriers, females are predicted to evolve more frequent polyandry and thereby promote sperm competition when a meiotic driver invades. Consequently, the driving chromosome's relative fitness should decline, halting or reversing its spread. We used formal modeling to show that this initially appealing hypothesis cannot resolve the puzzle alone: other selective pressures (e.g., low fitness of drive homozygotes) are required to establish a stable meiotic drive polymorphism. However, polyandry and meiotic drive can strongly affect one another's frequency, and polyandrous populations may be resistant to the invasion of rare drive mutants.

Extreme cost of rivalry in a monandrous species: male-male interactions result in failure to acquire mates and reduced longevity.

Mating system variation is profound in animals. In insects, female willingness to remate varies from mating with hundreds of males (extreme polyandry) to never remating (monandry). This variation in female behaviour is predicted to affect the pattern of selection on males, with intense pre-copulatory sexual selection under monandry compared to a mix of pre- and post-copulatory forces affecting fitness under polyandry. We tested the hypothesis that differences in female mating biology would be reflected in different costs of pre-copulatory competition between males. We observed that exposure to rival males early in life was highly costly for males of a monandrous species, but had lower costs in the polyandrous species. Males from the monandrous species housed with competitors showed reduced ability to obtain a mate and decreased longevity. These effects were specific to exposure to rivals compared with other types of social interactions (heterospecific male and mated female) and were either absent or weaker in males of the polyandrous species. We conclude that males in monandrous species suffer severe physiological costs from interactions with rivals and note the significance of male-male interactions as a source of stress in laboratory culture.

Iron (III) isomaltoside 1000.

Intravenous (iv.) iron is now the recommended treatment for iron deficiency anemia if oral preparations have failed or in those undergoing hemodialysis. Iron isomaltoside is a new iv. iron preparation, licensed since 2009 in the UK and Europe. The iron is tightly bound within a nonionic isomaltoside carbohydrate matrix, as opposed to most other iv. iron preparations that use branched polymers to form a carbohydrate shell. This conformation produces a low immunogenic potential, which allows high single-dose infusions to adequately replenish stores. Two Phase III, open-label, noncomparative, multicenter clinical trials have investigated the safety profile of iron isomaltoside in chronic kidney disease and chronic heart failure. Two serious adverse events were observed (Staphylococcus aureus sepsis and angina pectoris), although their relationship to the drug was questioned. Significant hemoglobin and serum ferritin rises were seen in the chronic kidney disease group. The chronic heart failure group showed a significant serum ferritin rise and improved 'overall quality of life' but a nonsignificant hemoglobin rise. Preparations of iv. iron can cause renal injury, possibly through oxidative stress. Modern preparations, such as iron isomaltoside and ferumoxytol, have demonstrated less free iron release and hence may theoretically cause less renal damage. The cost of iron isomaltoside is greater than some of the current standard preparations used in most hospitals in the UK and Europe. However, when overheads and patient throughput are calculated, it may be a more cost-effective therapy than current therapies in the UK, owing to its faster infusion rate. Currently, there remains limited data on efficacy, safety and cost-effectiveness. Although initial data are encouraging, they come from only three published small trials, thus restricting the conclusions that can be made. Future research needs to concentrate on comparative analyses with other iv. iron therapies.

An Iterated Four-Player Prisoner's Dilemma Game with an External Selecting Agent: A Metacontingency Experiment / El juego del "Dilema del Prisionero" con cuatro participantes y un agente selector externo: un experimento metacontingencia

En esta serie de experimentos utilizamos un juego iterativo del "Dilema del Prisionero" (IPDG por sus siglas en inglés) para examinar el efecto de las metacontingencias sobre los productos agregados del comportamiento interrelacionado de cuatro jugadores. Los resultados del primer experimento muestran que las consecuencias de nivel cultural ("retroalimentación del mercado" en la forma de puntos entregados a todos los jugadores), contingentes con los productos agregados XXX o YYYY aumentaron la frecuencia de esas producciones. En experimentos posteriores, añadimos una condición de línea de base en la cual los jugadores experimentaron solo las contingencias conductuales individuales incorporadas en el juego. Luego impusimos la metacontingencia sobre el producto agregado XXXX, o de forma alternativa sobre YYYY. Después de varias reversiones, descontinuamos la metacontingencia y los jugadores comenzaron a experimentar nuevamente solo las contingencias individuales del juego. En un experimento utilizamos un control para evaluar el efecto de la retroalimentación del mercado de manera independiente de la relación metacontingencial. Los resultados indican que la consecuencia cultural (retroalimentación del mercado) controló la producción de productos agregados incluso cuando su magnitud era mínima, que la relación metacontingencial era necesaria, y que mantenía relaciones en el comportamiento de los individuos que tenían los peores resultados para todos los jugadores.

In these series of experiments we used an iterated prisoners' dilemma game (IPDG) to examine the effect of metacontingencies on aggregate products of the interrelated behavior of four players. Results of the first experiment showed that cultural level consequences ("market feedback" in the form of points delivered to all players) contingent on aggregate products XXXX or YYYY increased the frequency of those productions. In subsequent experiments we added a baseline condition where the players experienced only the individual behavioral contingencies embedded in the game. Then we imposed the metacontingency on the XXXX aggregate product or, alternatively, on YYYY. After several reversals, we discontinued the metacontingency and the players again experienced only the individual contingencies of the game. In one experiment we used a yoked control to assess the effect of market feedback independent from the metacontingency relation. Results indicate that the cultural consequence (market feedback) controlled production of aggregate products even when its magnitude was minimal, that the metacontingency relation was necessary, and that it maintained relations among the behavior of individuals which resulted in the worst individual outcomes for all players.

Effect of Resource Scarcity on Dyadic Fitness in a Simulation of Two-Hunter Nomoclones / Efectos de la escasez de recursos sobre la adaptabilidad diádica en una simulación de nomoclones de dos cazadores

Se condujeron dos experimentos en una Universidad en la cual díadas de estudiantes participaron en una simulación de cazadores que debían compartir su presa para mantener la adaptabilidad diádica (grupal). El compartir era una contingencia conductual entrelazada que contribuía a la supervivencia de la díada, conceptualizada como un nomoclón de cacería (Harris, 1964). La simulación incluyó seis temporadas de caza consecutivas en las cuales la variable antecedente de la escasez de presas fue manipulada como variable independiente. Los resultados del primer experimento no mostraron diferencias en la adaptabilidad diádica como función de la escasez de presas. En el segundo experimento, la diferencia entre condiciones de pobreza y riqueza se aumentó. En las condiciones de riqueza, todas las díadas se desempeñaron de forma similar a las del primer experimento. Sin embargo, en las condiciones de sucesiva pobreza, las díadas comenzaron menos adaptadas pero aumentaron su adaptabilidad progresivamente. De este modo, compartir contingencias entrelazadas fue más difícil en condiciones menos significativas de escasez, pero las mismas se hicieron más frecuentes con el tiempo. El experimento se discute a la luz de la visión de Skinner (1981) sobre la evolución cultural, la taxonomía de cosas culturales de Harris (1964) y la formulación de metacontingencias de Glenn (1988, 2004).

Two experiments were conducted in a college where students in dyads participated in a simulation of hunters who were required to share prey in order to maintain dyadic (group) fitness. The sharing was an interlocking behavioral contingency contributing to survival of the dyad, conceptualized as a hunting nomoclone (Harris, 1964). The simulation comprised 6 consecutive hunting seasons in which the antecedent variable of prey scarcity was manipulated as the independent variable. Results of the first experiment did not show a difference in dyadic fitness as a function of prey scarcity. In the second experiment the difference between poor and rich conditions was increased. In rich conditions, all the dyads performed similarly to those in the first experiment. However, in successive poor conditions, dyads started out less fit and became increasingly fit. Thus, sharing IBCs were more difficult to form under significant scarcity, but they became more frequent over time. The experiment is discussed in the context of Skinner's view (1981) about cultures evolution, Harris's (1964) taxonomy of cultural things, and Glenn's (1988, 2004) formulation of metacontingencies.

The influence of maternal effects on indirect benefits associated with polyandry.

Despite numerous and diverse theoretical models for the indirect benefits of polyandry, empirical support is mixed. One reason for the difficulty in detecting indirect benefits of polyandry may be that these are subtle and are mediated by environmental effects, such as maternal effects. Maternal effects may be especially important if females allocate resources to their offspring depending on the characteristics of their mating partners. We test this hypothesis in the burying beetle Nicrophorus vespilloides, a species that provides extensive and direct parental care to offspring. We used a fully factorial design and mated females to one, two, three, four or five different males and manipulated conditions so that their offspring received reduced (12 h) or full (ca 72 h) maternal care. We found that average offspring fitness increased with full maternal care but there was no significant effect of polyandry or the interaction between the duration of maternal care and the level of polyandry on offspring fitness. Thus, although polyandry could provide a mechanism for biasing paternity towards high quality or compatible males, and variation in parental care matters, we found no evidence that female N. vespilloides gain indirect benefits by using parental care to bias the allocation of resources under different mating conditions.

Patterns of soft drink consumption and primary tooth extractions in Queensland children.

BACKGROUND: The authors examined the association of patterns of soft drink consumption and primary tooth extractions in Queensland children aged 12 years or less. METHODS: Data were gathered through the Child Health Surveys conducted by Queensland Health in 2003 and 2008. The analysis allowed for various demographic characteristics using logistic regression analysis. RESULTS: The data in both surveys showed an increased risk of tooth extraction in children who had a greater frequency and amount of soft drink consumption, and those that consumed soft drink between meals. In 2008, the percentage of children that had soft drink daily or several times a week had decreased, with an increase in those that never had soft drink. CONCLUSIONS: To reduce the risk of primary tooth extraction due to decay, this paper recommends the continuing moderation of soft drink consumption frequency and the consumption of soft drinks with, rather than between, meals.