AdsorbML: A Leap in Efficiency for Adsorption Energy Calculations using Generalizable Machine Learning Potentials

Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the adsorption energy for an adsorbate and a catalyst surface of interest. Traditionally, the identification of low energy adsorbate-surface configurations relies on heuristic methods and researcher intuition. As the desire to perform high-throughput screening increases, it becomes challenging to use heuristics and intuition alone. In this paper, we demonstrate machine learning potentials can be leveraged to identify low energy adsorbate-surface configurations more accurately and efficiently. Our algorithm provides a spectrum of trade-offs between accuracy and efficiency, with one balanced option finding the lowest energy configuration 87.36% of the time, while achieving a 2000x speedup in computation. To standardize benchmarking, we introduce the Open Catalyst Dense dataset containing nearly 1,000 diverse surfaces and 100,000 unique configurations.Comment: 26 pages, 7 figures. Submitted to npj Computational Material

The Radius of Baryonic Collapse in Disc Galaxy Formation

In the standard picture of disc galaxy formation, baryons and dark matter receive the same tidal torques, and therefore approximately the same initial specific angular momentum. However, observations indicate that disc galaxies typically have only about half as much specific angular momentum as their dark matter haloes. We argue this does not necessarily imply that baryons lose this much specific angular momentum as they form galaxies. It may instead indicate that galaxies are most directly related to the inner regions of their host haloes, as may be expected in a scenario where baryons in the inner parts of haloes collapse first. A limiting case is examined under the idealised assumption of perfect angular momentum conservation. Namely, we determine the density contrast Delta, with respect to the critical density of the Universe, by which dark matter haloes need to be defined in order to have the same average specific angular momentum as the galaxies they host. Under the assumption that galaxies are related to haloes via their characteristic rotation velocities, the necessary Delta is ~600. This Delta corresponds to an average halo radius and mass which are ~60% and ~75%, respectively, of the virial values (i.e., for Delta = 200). We refer to this radius as the radius of baryonic collapse R_BC, since if specific angular momentum is conserved perfectly, baryons would come from within it. It is not likely a simple step function due to the complex gastrophysics involved, therefore we regard it as an effective radius. In summary, the difference between the predicted initial and the observed final specific angular momentum of galaxies, which is conventionally attributed solely to angular momentum loss, can more naturally be explained by a preference for collapse of baryons within R_BC, with possibly some later angular momentum transfer.Comment: MNRAS accepted, 7 page

The effectiveness, acceptability and cost-effectiveness of psychosocial interventions for maltreated children and adolescents: an evidence synthesis.

BACKGROUND: Child maltreatment is a substantial social problem that affects large numbers of children and young people in the UK, resulting in a range of significant short- and long-term psychosocial problems. OBJECTIVES: To synthesise evidence of the effectiveness, cost-effectiveness and acceptability of interventions addressing the adverse consequences of child maltreatment. STUDY DESIGN: For effectiveness, we included any controlled study. Other study designs were considered for economic decision modelling. For acceptability, we included any study that asked participants for their views. PARTICIPANTS: Children and young people up to 24 years 11 months, who had experienced maltreatment before the age of 17 years 11 months. INTERVENTIONS: Any psychosocial intervention provided in any setting aiming to address the consequences of maltreatment. MAIN OUTCOME MEASURES: Psychological distress [particularly post-traumatic stress disorder (PTSD), depression and anxiety, and self-harm], behaviour, social functioning, quality of life and acceptability. METHODS: Young Persons and Professional Advisory Groups guided the project, which was conducted in accordance with Cochrane Collaboration and NHS Centre for Reviews and Dissemination guidance. Departures from the published protocol were recorded and explained. Meta-analyses and cost-effectiveness analyses of available data were undertaken where possible. RESULTS: We identified 198 effectiveness studies (including 62 randomised trials); six economic evaluations (five using trial data and one decision-analytic model); and 73 studies investigating treatment acceptability. Pooled data on cognitive-behavioural therapy (CBT) for sexual abuse suggested post-treatment reductions in PTSD [standardised mean difference (SMD) -0.44 (95% CI -4.43 to -1.53)], depression [mean difference -2.83 (95% CI -4.53 to -1.13)] and anxiety [SMD -0.23 (95% CI -0.03 to -0.42)]. No differences were observed for post-treatment sexualised behaviour, externalising behaviour, behaviour management skills of parents, or parental support to the child. Findings from attachment-focused interventions suggested improvements in secure attachment [odds ratio 0.14 (95% CI 0.03 to 0.70)] and reductions in disorganised behaviour [SMD 0.23 (95% CI 0.13 to 0.42)], but no differences in avoidant attachment or externalising behaviour. Few studies addressed the role of caregivers, or the impact of the therapist-child relationship. Economic evaluations suffered methodological limitations and provided conflicting results. As a result, decision-analytic modelling was not possible, but cost-effectiveness analysis using effectiveness data from meta-analyses was undertaken for the most promising intervention: CBT for sexual abuse. Analyses of the cost-effectiveness of CBT were limited by the lack of cost data beyond the cost of CBT itself. CONCLUSIONS: It is not possible to draw firm conclusions about which interventions are effective for children with different maltreatment profiles, which are of no benefit or are harmful, and which factors encourage people to seek therapy, accept the offer of therapy and actively engage with therapy. Little is known about the cost-effectiveness of alternative interventions. LIMITATIONS: Studies were largely conducted outside the UK. The heterogeneity of outcomes and measures seriously impacted on the ability to conduct meta-analyses. FUTURE WORK: Studies are needed that assess the effectiveness of interventions within a UK context, which address the wider effects of maltreatment, as well as specific clinical outcomes. STUDY REGISTRATION: This study is registered as PROSPERO CRD42013003889. FUNDING: The National Institute for Health Research Health Technology Assessment programme

Context-Dependent Requirement for dE2F during Oncogenic Proliferation

The Hippo pathway negatively regulates the cell number in epithelial tissue. Upon its inactivation, an excess of cells is produced. These additional cells are generated from an increased rate of cell division, followed by inappropriate proliferation of cells that have failed to exit the cell cycle. We analyzed the consequence of inactivation of the entire E2F family of transcription factors in these two settings. In Drosophila, there is a single activator, dE2F1, and a single repressor, dE2F2, which act antagonistically to each other during development. While the loss of the activator dE2F1 results in a severe impairment in cell proliferation, this defect is rescued by the simultaneous loss of the repressor dE2F2, as cell proliferation occurs relatively normally in the absence of both dE2F proteins. We found that the combined inactivation of dE2F1 and dE2F2 had no significant effect on the increased rate of cell division of Hippo pathway mutant cells. In striking contrast, inappropriate proliferation of cells that failed to exit the cell cycle was efficiently blocked. Furthermore, our data suggest that such inappropriate proliferation was primarily dependent on the activator, de2f1, as loss of de2f2 was inconsequential. Consistently, Hippo pathway mutant cells had elevated E2F activity and induced dE2F1 expression at a point when wild-type cells normally exit the cell cycle. Thus, we uncovered a critical requirement for the dE2F family during inappropriate proliferation of Hippo pathway mutant cells

The role of protected areas in the avoidance of anthropogenic conversion in a high pressure region : a matching method analysis in the core region of the brazilian cerrado

Global efforts to avoid anthropogenic conversion of natural habitat rely heavily on the establishment of protected areas. Studies that evaluate the effectiveness of these areas with a focus on preserving the natural habitat define effectiveness as a measure of the influence of protected areas on total avoided conversion. Changes in the estimated effectiveness are related to local and regional differences, evaluation methods, restriction categories that include the protected areas, and other characteristics. The overall objective of this study was to evaluate the effectiveness of protected areas to prevent the advance of the conversion of natural areas in the core region of the Brazil’s Cerrado Biome, taking into account the influence of the restriction degree, governmental sphere, time since the establishment of the protected area units, and the size of the area on the performance of protected areas. The evaluation was conducted using matching methods and took into account the following two fundamental issues: control of statistical biases caused by the influence of covariates on the likelihood of anthropogenic conversion and the non-randomness of the allocation of protected areas throughout the territory (spatial correlation effect) and the control of statistical bias caused by the influence of auto-correlation and leakage effect. Using a sample design that is not based on ways to control these biases may result in outcomes that underestimate or overestimate the effectiveness of those units. The matching method accounted for a bias reduction in 94–99% of the estimation of the average effect of protected areas on anthropogenic conversion and allowed us to obtain results with a reduced influence of the auto-correlation and leakage effects. Most protected areas had a positive influence on the maintenance of natural habitats, although wide variation in this effectiveness was dependent on the type, restriction, governmental sphere, size and age group of the unit

A922 Sequential measurement of 1 hour creatinine clearance (1-CRCL) in critically ill patients at risk of acute kidney injury (AKI)

Meeting abstrac

Conservation Genetics of the Philippine Tarsier: Cryptic Genetic Variation Restructures Conservation Priorities for an Island Archipelago Primate

Acknowledgments We thank the Philippine Department of Environment and Natural Resources for facilitating research, sample collection, and export permits (in particular T. M. Lim, C. Custodio, J. deLeon, and A. Tagtag) necessary for this and related research. Sampling protocols were approved by the University of Kansas Animal Care and Use Committee (IACUC 158-01 to RMB) and protocols to capture, sedate, and harvest ear biopsies from wild tarsiers were approved by the Dartmouth Animal Care and Use Committee (IACUC 10-11-12 and 11-06-06AT to NJD). Thanks are due to J. Quilang for assistance with data and comments on the manuscript. We thank N. Antoque, J. Cantil, and V. Yngente for assistance in the field and anonymous reviewers for comments on previous versions of the manuscript.Author Contributions Conceived and designed the experiments: RMB JAW CDS JAE MS MLD ACD. Performed the experiments: RMB MRMD LVD INA JAE NJD PSO AL MLD ACD CDS. Analyzed the data: KVO AJB CDS. Contributed reagents/materials/analysis tools: RMB KVO AJB CDS JAE LVD GLM. Wrote the paper: RMB JAW CDS JAE MS GLM. Obtained permission and executed field surveys: RMB MRMD LVD MS INA JAE NJD PSO GLM AL MLD ACD CDS.Establishment of conservation priorities for primates is a particular concern in the island archipelagos of Southeast Asia, where rates of habitat destruction are among the highest in the world. Conservation programs require knowledge of taxonomic diversity to ensure success. The Philippine tarsier is a flagship species that promotes environmental awareness and a thriving ecotourism economy in the Philippines. However, assessment of its conservation status has been impeded by taxonomic uncertainty, a paucity of field studies, and a lack of vouchered specimens and genetic samples available for study in biodiversity repositories. Consequently, conservation priorities are unclear. In this study we use mitochondrial and nuclear DNA to empirically infer geographic partitioning of genetic variation and to identify evolutionarily distinct lineages for conservation action. The distribution of Philippine tarsier genetic diversity is neither congruent with expectations based on biogeographical patterns documented in other Philippine vertebrates, nor does it agree with the most recent Philippine tarsier taxonomic arrangement. We identify three principal evolutionary lineages that do not correspond to the currently recognized subspecies, highlight the discovery of a novel cryptic and range-restricted subcenter of genetic variation in an unanticipated part of the archipelago, and identify additional geographically structured genetic variation that should be the focus of future studies and conservation action. Conservation of this flagship species necessitates establishment of protected areas and targeted conservation programs within the range of each genetically distinct variant of the Philippine tarsier.Support for fieldwork was provided by the University of Kansas Biodiversity Institute and Department of Ecology and Evolutionary Biology (to RMB, CDS, and JAE), the National Geographic Society (NGS 8446-08 to RMB, JAW, MS and INA), funds from the Primate Action Fund (to MS), Ewha Womans University (Ewha Global Top5 Grant 2013 to MS), the David and Lucile Packard Foundation (Fellowship in Science and Engineering no. 2007-31754, to NJD), and U.S. National Science Foundation (DEB 0743491 to RMB). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.Yeshttp://www.plosone.org/static/editorial#pee

Emergency preparedness planning and; policy and vulnerable populations in public schools: a literature analysis

The U.S. disability population is growing at significant rates among adults as well as youth. According to the 2000 Current Population Reports, approximately 54 million Americans about 1 in 5 - are affected by the presence of a disability stemming from birth or life incident. Demographic increases are also noted among American youth as well, with one in 166 children is diagnosed with autism - estimated 67 children each day. Consequently, there have been federal-level responses in the form of legislation, executive orders and local-level program flinding such as REMS grants - addressing various disability issues. Likewise in recent years, another critically important matter has emerged with increasing priority on the nation s policy agenda: school emergency preparedness planning. A broad spectrum of crises incidents, ranging from student-initiated assaults to natural or man-made disasters, has become a well-documented reality where schools have experienced tragic impacts sometimes as severe as mass casualties These occurrences, coupled with an expected increase in potential evacuees with special needs, demonstrate the critical need for inclusive school evacuation planning at all levels of administration that actively considers its impact on vulnerable populations. This is of particular importance to public schools today; the presence of disabled students can be deduced from U.S. Census and NOES statistics while studies conducted by Georgia Tech s Center for Assistive Technology and Environmental Access (CATEA) illustrate the presence of teachers with disabilities. As the scope of interest in this field expands, the availability of related literature becomes more prevalent as well. While disability preparedness planning in schools is briefly mentioned in some articles and reports on emergency preparedness in general, it has yet to be the sole focus of one to date. Policymakers and practitioners in preparedness planning would likely benefit by broadening to its literature scope to include research that focuses solely on analyzing policy strategies and processes used in school emergency preparedness planning for students and teachers with disabilities. Therefore, this thesis project will compile available related literature into a topology in aimotated bibliography form through the lens of disability preparedness planning and policy in public schools. The research goal is to provide a qualitative assessment of available literature in the form of a reference guide of strategies and recommendations on disability preparedness, specifically intended for public school settings. Additionally, this compilation will outline the rationale supporting a more inclusive policy and planning formulation processes that actively engage the needs students and teachers with disabilities prior to the implementation stage.M.S.Committee Chair: Sawicki, David; Committee Co-Chair: Clark, Jennifer; Committee Member: Baker, Paul M.A.; Committee Member: Mitchell, Helen

The Lived Experiences of African American Men Receiving Care from Nurse Practitioners in a Nurse-managed Clinic in an Urban Setting

The purpose of this qualitative phenomenological study was to discover lived experiences of African American men receiving primary health care from nurse practitioners in an urban nurse-managed clinic. Leininger's culture care theory was used as the organizing framework for this study. Thirteen African American men between the ages of eighteen and sixty-four, who were established patients at an urban nurse-managed clinic, and were covered by a county health plan for the underinsured, were recruited as participants for this study. An adaptation of Leininger's open-ended inquiry guide and the Sunrise Enabler were used along with Coalizzi's phenomenological method to assist with the collection and analysis of data. NVivo 8, a qualitative research software program, aided in data organization and subsequent analysis. The researchers analyzed audio-taped interviews and their own observatons in search of significant statements, meanings, and themes. The findings from this study may lead to a greater understanding of African American men's lived experiences when receiving care from nurse practitioners and may assist nurse practitioners in providing culturally congruent care that is satisfying and beneficial to African American men.Master'sCollege of Arts and Sciences: NursingUniversity of Michiganhttp://deepblue.lib.umich.edu/bitstream/2027.42/117883/1/BelangerEtal.pd