Permutation-adapted complete and independent basis for atomic cluster expansion descriptors

In many recent applications, particularly in the field of atom-centered descriptors for interatomic potentials, tensor products of spherical harmonics have been used to characterize complex atomic environments. When coupled with a radial basis, the atomic cluster expansion (ACE) basis is obtained. However, symmetrization with respect to both rotation and permutation results in an overcomplete set of ACE descriptors with linear dependencies occurring within blocks of functions corresponding to particular generalized Wigner symbols. All practical applications of ACE employ semi-numerical constructions to generate a complete, fully independent basis. While computationally tractable, the resultant basis cannot be expressed analytically, is susceptible to numerical instability, and thus has limited reproducibility. Here we present a procedure for generating explicit analytic expressions for a complete and independent set of ACE descriptors. The procedure uses a coupling scheme that is maximally symmetric w.r.t. permutation of the atoms, exposing the permutational symmetries of the generalized Wigner symbols, and yields a permutation-adapted rotationally and permutationally invariant basis (PA-RPI ACE). Theoretical support for the approach is presented, as well as numerical evidence of completeness and independence. A summary of explicit enumeration of PA-RPI functions up to rank 6 and polynomial degree 32 is provided. The PA-RPI blocks corresponding to particular generalized Wigner symbols may be either larger or smaller than the corresponding blocks in the simpler rotationally invariant basis. Finally, we demonstrate that basis functions of high polynomial degree persist under strong regularization, indicating the importance of not restricting the maximum degree of basis functions in ACE models a priori

Aberrant right subclavian artery syndrome: A case of chronic cough1 1Competition of interest: none.

AbstractA young, otherwise healthy man had chronic cough of 16 months’ duration. Evaluation revealed an aberrant right subclavian artery. Kommerell’s diverticulum without aneurysmal degeneration was present. Imaging studies showed compression of the esophagus but not the trachea. Results of methacholine challenge test were negative for evidence of reactive airway disease, but suggested mild variable intrathoracic obstruction. While aberrant right subclavian artery syndrome most commonly involves dysphagia, our patient’s only symptom was cough. Right subclavian artery to right common carotid artery transposition was performed, with oversewing of the subclavian artery stump to the left of the esophagus through a right supraclavicular incision. This treatment was curative, with complete resolution of symptoms

The Real Combination Problem : Panpsychism, Micro-Subjects, and Emergence

Panpsychism harbors an unresolved tension, the seriousness of which has yet to be fully appreciated. I capture this tension as a dilemma, and offer panpsychists advice on how to resolve it. The dilemma, briefly, is as follows. Panpsychists are committed to the perspicuous explanation of macro-mentality in terms of micro-mentality. But panpsychists take the micro-material realm to feature not just mental properties, but also micro-subjects to whom these properties belong. Yet it is impossible to explain the constitution of a macro-subject (like one of us) in terms of the assembly of micro-subjects, for, I show, subjects cannot combine. Therefore the panpsychist explanatory project is derailed by the insistence that the world’s ultimate material constituents (ultimates) are subjects of experience. The panpsychist faces a choice of abandoning her explanatory project, or recanting the claim that the ultimates are subjects. This is the dilemma. I argue that the latter option is to be preferred. This needn’t constitute a wholesale abandonment of panpsychism, however, since panpsychists can maintain that the ultimates possess phenomenal qualities, despite not being subjects of those qualities. This proposal requires us to make sense of phenomenal qualities existing independently of experiencing subjects, a challenge I tackle in the penultimate section. The position eventually reached is a form of neutral monism, so another way to express the overall argument is to say that, keeping true to their philosophical motivations, panpsychists should really be neutral monists.Peer reviewedFinal Accepted Versio

Vasoactivity and Vasoconstriction Changes in Cattle Related to Time Off Toxic Endophyte-Infected Tall Fescue

Previous research has indicated that serotonergic and α-adrenergic receptors in peripheral vasculature are affected by exposure of cattle grazing toxic endophyte-infected (E+; Epichlöe coenophialia) tall fescue (Lolium arundinaceum). The objective of this experiment was to determine the period of time necessary for the vascular effects of ergot alkaloids to subside. Two experiments were conducted to investigate changes in vascular contractile response and vasoconstriction over time relative to removal from an ergot alkaloid-containing E+ tall fescue pasture. In Experiment 1, lateral saphenous vein biopsies were conducted on 21 predominantly Angus steers (357 ± 3 kg body weight) at 0 (n = 6), 7 (n = 6), 14 (n = 5), or 28 days (n = 4) after removal from grazing pasture (3.0 ha; endpoint ergovaline + ergovalinine = 1.35 mg/kg DM) for 126 days. In Experiment 2, lateral saphenous veins were biopsied from 24 Angus-cross steers (361 ± 4 kg body weight) at 0, 21, 42, and 63 days (n = 6 per time point) following removal from grazing tall fescue pastures (3.0 ha; first 88 days endpoint ergovaline + ergovalinine = 0.15 mg/kg DM; last 18 days endpoint ergovaline + ergovalinine = 0.57 mg/kg DM) for 106 total days. Six steers (370 ± 18 kg body weight) off of bermudagrass pasture for the same time interval were also biopsied on Day 0 and Day 63 (n = 3 per time point). Additionally, in Experiment 2, cross-sectional ultrasound scans of caudal artery at the fourth coccygeal vertebra were taken on Days 0, 8, 15, 21, 29, 36, 42, and 45 to determine mean artery luminal area to evaluate vasoconstriction. In both experiments, steers were removed from pasture and housed in a dry lot and fed a corn silage diet for the duration of biopsies and ultrasound scans. Biopsied vessels used to evaluate vasoactivity were cleaned, incubated in a multimyograph, and exposed to increasing concentrations of 4-Bromo-3,6-dimethoxybenzocyclobuten-1-yl) methylamine hydrobromide (TCB2; 5HT2A agonist), guanfacine (GF; α2A-adrenergic agonist), and (R)-(+)-m-nitrobiphenyline oxalate (NBP; α2C-adrenergic agonist) in both experiments and ergovaline (ERV) and ergotamine (ERT) in Experiments 1 and 2, respectively. In Experiment 1, days off pasture × agonist concentration was not significant (p \u3e 0.1) for all four compounds tested. In Experiment 2, GF, NBP, TCB2 and ERT were significant for days off pasture × agonist concentration interaction (p \u3c 0.02) and vasoactivity increased over time. Vasoactivity to agonists was reduced (p \u3c 0.05) when steers were initially removed from E+ tall fescue pasture compared to bermudagrass, but did not differ by Day 63 for any variable. Luminal areas of caudal arteries in steers grazed on E+ tall fescue relaxed and were similar to steers that had grazed bermudagrass for 36 days on non-toxic diet (p = 0.15). These data demonstrate changes in peripheral vasoactivity and recovery from vasoconstriction occur beyond five weeks off toxic pasture and 5HT2A receptors appear to be more dramatically affected in the lateral saphenous vein by grazing E+ tall fescue pasture than adrenergic receptors

The characteristics of cognitive neuroscience tests in a schizophrenia cognition clinical trial: Psychometric properties and correlations with standard measures.

In comparison to batteries of standard neuropsychological tests, cognitive neuroscience tests may offer a more specific assessment of discrete neurobiological processes that may be aberrant in schizophrenia. However, more information regarding psychometric properties and correlations with standard neuropsychological tests and functional measures is warranted to establish their validity as treatment outcome measures. The N-back and AX-Continuous Performance Task (AX-CPT) are two promising cognitive neuroscience tests designed to measure specific components of working memory and contextual processing respectively. In the current study, we report the psychometric properties of multiple outcome measures from these two tests as well as their correlations with standard neuropsychological measures and functional capacity measures. The results suggest that while the AX-CPT and N-back display favorable psychometric properties, they do not exhibit greater sensitivity or specificity with functional measures than standard neurocognitive tests

The impact of Hurricane Sandy on the shoreface and inner shelf of Fire Island, New York : large bedform migration but limited erosion

© The Author(s), 2015. This is the author's version of the work. It is posted here by permission of Elsevier for personal use, not for redistribution.. The definitive version was published in Continental Shelf Research 98 (2015): 13-25, doi:10.1016/j.csr.2015.03.001.We investigate the impact of superstorm Sandy on the lower shoreface and inner shelf offshore the barrier island system of Fire Island, NY using before-and-after surveys involving swath bathymetry, backscatter and CHIRP acoustic reflection data. As sea level rises over the long term, the shoreface and inner shelf are eroded as barrier islands migrate landward; large storms like Sandy are thought to be a primary driver of this largely evolutionary process. The “before” data were collected in 2011 by the U.S. Geological Survey as part of a long-term investigation of the Fire Island barrier system. The “after” data were collected in January, 2013, ~two months after the storm. Surprisingly, no widespread erosional event was observed. Rather, the primary impact of Sandy on the shoreface and inner shelf was to force migration of major bedforms (sand ridges and sorted bedforms) 10’s of meters WSW alongshore, decreasing in migration distance with increasing water depth. Although greater in rate, this migratory behavior is no different than observations made over the 15-year span prior to the 2011 survey. Stratigraphic observations of buried, offshore-thinning fluvial channels indicate that long-term erosion of older sediments is focused in water depths ranging from the base of the shoreface (~13-16 m) to ~21 m on the inner shelf, which is coincident with the range of depth over which sand ridges and sorted bedforms migrated in response to Sandy. We hypothesize that bedform migration regulates erosion over these water depths and controls the formation of a widely observed transgressive ravinement; focusing erosion of older material occurs at the base of the stoss (upcurrent) flank of the bedforms. Secondary storm impacts include the formation of ephemeral hummocky bedforms and the deposition of a mud event layer.This work was funded primarily by a rapid response grant from the Jackson School of Geosciences, The University of Texas/Austi

The Antarctic Submillimeter Telescope and Remote Observatory (AST/RO)

AST/RO, a 1.7 m diameter telescope for astronomy and aeronomy studies at wavelengths between 200 and 2000 microns, was installed at the South Pole during the 1994-1995 Austral summer. The telescope operates continuously through the Austral winter, and is being used primarily for spectroscopic studies of neutral atomic carbon and carbon monoxide in the interstellar medium of the Milky Way and the Magellanic Clouds. The South Pole environment is unique among observatory sites for unusually low wind speeds, low absolute humidity, and the consistent clarity of the submillimeter sky. Four heterodyne receivers, an array receiver, three acousto-optical spectrometers, and an array spectrometer are installed. A Fabry-Perot spectrometer using a bolometric array and a Terahertz receiver are in development. Telescope pointing, focus, and calibration methods as well as the unique working environment and logistical requirements of the South Pole are described.Comment: 57 pages, 15 figures. Submitted to PAS

Towards a characterisation of the wild legume bitter vetch (Lathyrus linifolius L. (Reichard) Bassler): heteromorphic seed germination, root nodule structure and N-fixing rhizobial symbionts:heteromorphic seed germination, root nodule structure and N-fixing rhizobial symbionts

Lathyrus linifolius L. (Reichard) Bässler (bitter vetch) is a fabaceous nitrogen (N) fixing species. A coloniser of low nutrient (N) soils it supports biodiversity such as key moth and butterfly species and its roots are known for their organoleptic and claimed therapeutic properties. Thus, the species has high potential for restoration, conservation, novel cropping and as model species. The latter owing to its genetic synteny with important pulse crops. However, regeneration and functional attributes of L. linifolius remain to be characterised. Seeds of L. linifolius were characterised using physical, colourimetric and chemical data. Ultrastructural and functional characterisation of the N fixing root nodules included immunolabelling with nifH-protein antibodies (recognising the N fixing enzyme, nitrogenase). Endosymbiotic bacteria were isolated from the root nodules and characterised phylogenetically using 16S rRNA, nodA and nodD gene sequeneces. L. linifolius yielded hetermorphic seeds of distinct colour classes: green and brown. Seed morphotypes had similar carbon:N ratios and were equally germinable (ca. 90%) after scarification at differing optimal temperatures (16 and 20°C, respectively). Brown seeds were larger and comprised a larger proportion of the seed batch (69%). L. linifolius root nodules appeared indeterminate in structure, effective (capable of fixing atmospheric N) and accommodated strains with high similarity to Rhizobium leguminosarum biovar viciae. The findings and rhizobial isolates have potential application for ecological restoration and horticulture using native seeds. Also, the data and rhizobial resources have potential application in comparative and functional studies with related and socio-economically important crops such as Pisum, Lens and Vicia