Learning a local-variable model of aromatic and conjugated systems

A collection of new approaches to building and training neural networks, collectively referred to as deep learning, are attracting attention in theoretical chemistry. Several groups aim to replace computationally expensive <i>ab initio</i> quantum mechanics calculations with learned estimators. This raises questions about the representability of complex quantum chemical systems with neural networks. Can local-variable models efficiently approximate nonlocal quantum chemical features? Here, we find that convolutional architectures, those that only aggregate information locally, cannot efficiently represent aromaticity and conjugation in large systems. They cannot represent long-range nonlocality known to be important in quantum chemistry. This study uses aromatic and conjugated systems computed from molecule graphs, though reproducing quantum simulations is the ultimate goal. This task, by definition, is both computable and known to be important to chemistry. The failure of convolutional architectures on this focused task calls into question their use in modeling quantum mechanics. To remedy this heretofore unrecognized deficiency, we introduce a new architecture that propagates information back and forth in waves of nonlinear computation. This architecture is still a local-variable model, and it is both computationally and representationally efficient, processing molecules in sublinear time with far fewer parameters than convolutional networks. Wave-like propagation models aromatic and conjugated systems with high accuracy, and even models the impact of small structural changes on large molecules. This new architecture demonstrates that some nonlocal features of quantum chemistry can be efficiently represented in local variable models

Evolution of transport properties of BaFe2-xRuxAs2 in a wide range of isovalent Ru substitution

The effects of isovalent Ru substitution at the Fe sites of BaFe2-xRuxAs2 are investigated by measuring resistivity and Hall coefficient on high-quality single crystals in a wide range of doping (0 < x < 1.4). Ru substitution weakens the antiferromagnetic (AFM) order, inducing superconductivity for relatively high doping level of 0.4 < x < 0.9. Near the AFM phase boundary, the transport properties show non-Fermi-liquid-like behaviors with a linear-temperature dependence of resistivity and a strong temperature dependence of Hall coefficient with a sign change. Upon higher doping, however, both of them recover conventional Fermi-liquid behaviors. Strong doping dependence of Hall coefficient together with a small magnetoresistance suggest that the anomalous transport properties can be explained in terms of anisotropic charge carrier scattering due to interband AFM fluctuations rather than a conventional multi-band scenario.Comment: 7 pages, 6 figures, submitted to Phys. Rev.

Distinct emphysema subtypes defined by quantitative CT analysis are associated with specific pulmonary matrix metalloproteinases.

BACKGROUND: Emphysema is characterised by distinct pathological sub-types, but little is known about the divergent underlying aetiology. Matrix-metalloproteinases (MMPs) are proteolytic enzymes that can degrade the extracellular matrix and have been identified as potentially important in the development of emphysema. However, the relationship between MMPs and emphysema sub-type is unknown. We investigated the role of MMPs and their inhibitors in the development of emphysema sub-types by quantifying levels and determining relationships with these sub-types in mild-moderate COPD patients and ex/current smokers with preserved lung function. METHODS: Twenty-four mild-moderate COPD and 8 ex/current smokers with preserved lung function underwent high resolution CT and distinct emphysema sub-types were quantified using novel local histogram-based assessment of lung density. We analysed levels of MMPs and tissue inhibitors of MMPs (TIMPs) in bronchoalveolar lavage (BAL) and assessed their relationship with these emphysema sub-types. RESULTS: The most prevalent emphysema subtypes in COPD subjects were mild and moderate centrilobular (CLE) emphysema, while only small amounts of severe centrilobular emphysema, paraseptal emphysema (PSE) and panlobular emphysema (PLE) were present. MMP-3, and -10 associated with all emphysema sub-types other than mild CLE, while MMP-7 and -8 had associations with moderate and severe CLE and PSE. MMP-9 also had associations with moderate CLE and paraseptal emphysema. Mild CLE occurred in substantial quantities irrespective of whether airflow obstruction was present and did not show any associations with MMPs. CONCLUSION: Multiple MMPs are directly associated with emphysema sub-types identified by CT imaging, apart from mild CLE. This suggests that MMPs play a significant role in the tissue destruction seen in the more severe sub-types of emphysema, whereas early emphysematous change may be driven by a different mechanism. TRIAL REGISTRATION: Trial registration number NCT01701869

Current Algebra and Conformal Field Theory on a Figure Eight

We examine the dynamics of a free massless scalar field on a figure eight network. Upon requiring the scalar field to have a well defined value at the junction of the network, it is seen that the conserved currents of the theory satisfy Kirchhoff's law, that is that the current flowing into the junction equals the current flowing out. We obtain the corresponding current algebra and show that, unlike on a circle, the left- and right-moving currents on the figure eight do not in general commute in quantum theory. Since a free scalar field theory on a one dimensional spatial manifold exhibits conformal symmetry, it is natural to ask whether an analogous symmetry can be defined for the figure eight. We find that, unlike in the case of a manifold, the action plus boundary conditions for the network are not invariant under separate conformal transformations associated with left- and right-movers. Instead, the system is, at best, invariant under only a single set of transformations. Its conserved current is also found to satisfy Kirchhoff's law at the junction. We obtain the associated conserved charges, and show that they generate a Virasoro algebra. Its conformal anomaly (central charge) is computed for special values of the parameters characterizing the network.Comment: 39 pages; Latex with 1 figure included in encapsulated postscript format. psbox.tex require

The single t-quark productions via the flavor-changing processes in the topcolor-assisted technicolor model at the hadron colliders

In the framework of topcolor-assisted technicolor(TC2) model, there exist tree-level flavor-changing (FC) couplings which can result in the loop-level FC coupling $tcg$. Such $tcg$ coupling can contribute significant clues at the forthcoming Large Hadron Collider (LHC) experiments. In this paper, based on the TC2 model, we study some single t-quark production processes involving $tcg$ coupling at the Tevatron and LHC: $pp(p\bar{p})\to t\bar{q}(q=u,d,s),tg$. We calculate the cross sections of these processes. The results show that the cross sections at the Tevatron are too small to observe the signal, but at the LHC it can reach a few pb. With the high luminosity, the LHC has considerable capability to find the single t-quark signal produced via some FC processes involving coupling $tcg$. On the other hand, these processes can also provide some valuable information of the coupling $tcg$ with detailed study of the processes and furthermore provide the reliable evidence to test the TC2 model.Comment: 15 pages, 10 figure

Parent-child bonding and attachment during pregnancy and early childhood following congenital heart disease diagnosis

Diagnosis and treatment of congenital heart disease (CHD) can present challenges to the developing parent-child relationship due to periods of infant hospitalisation and intensive medical care, parent-infant separations, child neurodevelopmental delay and feeding problems, and significant parent and child distress and trauma. Yet, the ways in which CHD may affect the parent-child relationship are not well-understood. We systematically reviewed the evidence on parental bonding, parent-child interaction, and child attachment following CHD diagnosis, according to a pre-registered protocol (CRD42019135687). Six electronic databases were searched for English-language studies comparing a cardiac sample (i.e., expectant parents or parents and their child aged 0-5 years with CHD) with a healthy comparison group on relational outcomes. Of 22 identified studies, most used parent-report measures (73%) and yielded mixed results for parental bonding and parent-child interaction quality. Observational results also varied, although most studies (4 of 6) found difficulties in parent-child interaction on one or more affective or behavioural domains (e.g., lower maternal sensitivity, lower infant responsiveness). Research on parental-fetal bonding, father-child relationships, and child attachment behaviour was lacking. Stronger evidence is needed to determine the nature, prevalence, and predictors of relational disruptions following CHD diagnosis, and to inform targeted screening, prevention, and early intervention programs for at-risk dyads

Strange Particles from NEXUS 3

After discussing conceptual problems with the conventional string model, we present a new approach, based on a theoretically consistent multiple scattering formalism. First results for strange particle production in proton-proton scattering at 158 GeV and at 200 GeV (cms) are discussed.Comment: invited talk, given at the Strange Quark Matter Conference, Atlantic Beach, North Carolina, March 12-17, 200

Above-Room-Temperature Ferromagnetism in GaSb/Mn Digital Alloys

Digital alloys of GaSb/Mn have been fabricated by molecular beam epitaxy. Transmission electron micrographs showed good crystal quality with individual Mn-containing layers well resolved; no evidence of 3D MnSb precipitates was seen in as-grown samples. All samples studied exhibited ferromagnetism with temperature dependent hysteresis loops in the magnetization accompanied by metallic p-type conductivity with a strong anomalous Hall effect (AHE) up to 400 K (limited by the experimental setup). The anomalous Hall effect shows hysteresis loops at low temperatures and above room temperature very similar to those seen in the magnetization. The strong AHE with hysteresis indicates that the holes interact with the Mn spins above room temperature. All samples are metallic, which is important for spintronics applications. * To whom correspondence should be addressed. E-mail: [email protected]

Screening and assessment tools for gaming disorder: A comprehensive systematic review

The inclusion of gaming disorder (GD) as an official diagnosis in the ICD-11 was a significant milestone for the field. However, the optimal measurement approaches for GD are currently unclear. This comprehensive systematic review aimed to identify and evaluate all available English-language GD tools and their corresponding evidence. A search of PsychINFO, PsychArticles, ScienceDirect, Scopus, Web of Science, and Google Scholar identified 32 tools employed in 320 studies (N = 462,249 participants). The evaluation framework examined tools in relation to: (1) conceptual and practical considerations; (2) alignment with DSM-5 and ICD-11 criteria; (3) type and quantity of studies and samples; and (4) psychometric properties. The evaluation showed that GD instrumentation has proliferated, with 2.5 tools, on average, published annually since 2013. Coverage of DSM-5 and ICD-11 criteria was inconsistent, especially for the criterion of continued use despite harm. Tools converge on the importance of screening for impaired control over gaming and functional impairment. Overall, no single tool was found to be clearly superior, but the AICA-Sgaming, GAS-7, IGDT-10, IGDS9-SF, and Lemmens IGD-9 scales had greater evidential support for their psychometric properties. The GD field would benefit from a standard international tool to identify gaming-related harms across the spectrum of maladaptive gaming behaviors.Peer reviewedFinal Accepted Versio