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Density functional theory (DFT) is the most successful and widely used approach for computing the electronic structure of matter. However, for tasks involving large sets of candidate molecules, running DFT separately for every possible compound of interest is forbiddingly expensive. In this paper, we propose a neural network based machine learning algorithm which, assuming a sufficiently large training sample of actual DFT results, can instead learn to predict certain properties of molecules purely from their molecular graphs. Our algorithm is based on the recently proposed covariant compositional networks framework and involves tensor reduction operations that are covariant with respect to permutations of the atoms. This new approach avoids some of the representational limitations of other neural networks that are popular in learning from molecular graphs and yields promising results in numerical experiments on the Harvard Clean Energy Project and QM9 molecular datasets. [ABSTRACT FROM AUTHOR]

Oxidative stress plays a central role in age‐related macular degeneration (AMD). Iron, a potent generator of hydroxyl radicals through the Fenton reaction, has been implicated in AMD. One easily oxidized molecule is docosahexaenoic acid (DHA), the most abundant polyunsaturated fatty acid in photoreceptor membranes. Oxidation of DHA produces toxic oxidation products including carboxyethylpyrrole (CEP) adducts, which are increased in the retinas of AMD patients. In this study, we hypothesized that deuterium substitution on the bis‐allylic sites of DHA in photoreceptor membranes could prevent iron‐induced retinal degeneration by inhibiting oxidative stress and lipid peroxidation. Mice were fed with either DHA deuterated at the oxidation‐prone positions (D‐DHA) or control natural DHA and then given an intravitreal injection of iron or control saline. Orally administered D‐DHA caused a dose‐dependent increase in D‐DHA levels in the neural retina and retinal pigment epithelium (RPE) as measured by mass spectrometry. At 1 week after iron injection, D‐DHA provided nearly complete protection against iron‐induced retinal autofluorescence and retinal degeneration, as determined by in vivo imaging, electroretinography, and histology. Iron injection resulted in carboxyethylpyrrole conjugate immunoreactivity in photoreceptors and RPE in mice fed with natural DHA but not D‐DHA. Quantitative PCR results were consistent with iron‐induced oxidative stress, inflammation, and retinal cell death in mice fed with natural DHA but not D‐DHA. Taken together, our findings suggest that DHA oxidation is central to the pathogenesis of iron‐induced retinal degeneration. They also provide preclinical evidence that dosing with D‐DHA could be a viable therapeutic strategy for retinal diseases involving oxidative stress. [ABSTRACT FROM AUTHOR]

The rise of machine learning (ML) has created an explosion in the potential strategies for using data to make scientific predictions. For physical scientists wishing to apply ML strategies to a particular domain, it can be difficult to assess in advance what strategy to adopt within a vast space of possibilities. Here we outline the results of an online community-powered effort to swarm search the space of ML strategies and develop algorithms for predicting atomic-pairwise nuclear magnetic resonance (NMR) properties in molecules. Using an open-source dataset, we worked with Kaggle to design and host a 3-month competition which received 47,800 ML model predictions from 2,700 teams in 84 countries. Within 3 weeks, the Kaggle community produced models with comparable accuracy to our best previously published 'in-house' efforts. A meta-ensemble model constructed as a linear combination of the top predictions has a prediction accuracy which exceeds that of any individual model, 7-19x better than our previous state-of-the-art. The results highlight the potential of transformer architectures for predicting quantum mechanical (QM) molecular properties. [ABSTRACT FROM AUTHOR]

Cover legend: This cover image, by Katrina Hurst et al., is based on the Research Article A putative lysophosphatidylinositol receptor GPR55 modulates hippocampal synaptic plasticity, DOI: 10.1002/hipo.22747. [ABSTRACT FROM AUTHOR]

GPR55, an orphan G-protein coupled receptor, is activated by lysophosphatidylinositol (LPI) and the endocannabinoid anandamide, as well as by other compounds including THC. LPI is a potent endogenous ligand of GPR55 and neither GPR55 nor LPIs' functions in the brain are well understood. While endocannabinoids are well known to modulate brain synaptic plasticity, the potential role LPI could have on brain plasticity has never been demonstrated. Therefore, we examined not only GPR55 expression, but also the role its endogenous ligand could play in long-term potentiation, a common form of synaptic plasticity. Using quantitative RT-PCR, electrophysiology, and behavioral assays, we examined hippocampal GPR55 expression and function. qRT-PCR results indicate that GPR55 is expressed in hippocampi of both rats and mice. Immunohistochemistry and single cell PCR demonstrates GPR55 protein in pyramidal cells of CA1 and CA3 layers in the hippocampus. Application of the GPR55 endogenous agonist LPI to hippocampal slices of GPR55+/+ mice significantly enhanced CA1 LTP. This effect was absent in GPR55−/− mice, and blocked by the GPR55 antagonist CID 16020046. We also examined paired-pulse ratios of GPR55−/− and GPR55+/+ mice with or without LPI and noted significant enhancement in paired-pulse ratios by LPI in GPR55+/+ mice. Behaviorally, GPR55−/− and GPR55+/+ mice did not differ in memory tasks including novel object recognition, radial arm maze, or Morris water maze. However, performance on radial arm maze and elevated plus maze task suggests GPR55−/− mice have a higher frequency of immobile behavior. This is the first demonstration of LPI involvement in hippocampal synaptic plasticity. [ABSTRACT FROM AUTHOR]

Colorectal cancer is the third most common cancer diagnosed in the USA each year. Oxaliplatin, a platinum-based chemotherapy agent, is part of the standard adjuvant chemotherapy regimen FOLFOX (oxaliplatin with 5-fluorouracil [5-FU] and leucovorin [LV]) for the treatment of stage III and some high-risk stage II colorectal cancers. Although oxaliplatin is generally well tolerated, certain side effects such as nausea, vomiting, and peripheral neuropathy are common. We report a case of oxaliplatin-induced capillary-leak syndrome in a 63-year-old man undergoing his 12th and final cycle of FOLFOX for stage III colorectal cancer. To our knowledge, this is the first case of systemic capillary leak syndrome (SCLS) reported in association with oxaliplatin. Currently, there is no prevention for SCLS. Documenting future cases of SCLS attributed to oxaliplatin is vital, as SCLS is associated with significant morbidity and mortality and no standard treatments beyond supportive care measures exist. Early recognition and diagnosis are therefore essential to improving patient outcomes. [ABSTRACT FROM AUTHOR]

In this paper we follow the analysis and protocols of recent experiments, combined with simple theory, to arrive at a physical understanding of quasi-condensation in two dimensional Fermi gases. A key signature of quasi-condensation, which contains aspects of ĭ-Kosterlitz-Thouless behavior, is a strong zero momentum peak in the pair momentum distribution. Importantly, this peak emerges at a reasonably well defined onset temperature. The resulting phase diagram, pair momentum distribution, and algebraic power law decay are compatible with recent experiments throughout the continuum from BEC to BCS. [ABSTRACT FROM AUTHOR]

We derive expressions for density-density and spin-spin correlation functions in the (greatly enhanced) pseudogap phase of spin-orbit-coupled Fermi gases. Density-density correlation functions are found to be relatively insensitive to the presence of these Rashba spin-orbit effects. To arrive at spin-spin correlation functions we derive new f-sum rules, valid even in the absence of a spin conservation law. Our spin-spin correlation functions are shown to be fully consistent with these f-sum rules. Importantly, they provide a clear signature of the Rashba band structure and separately help to establish the presence of a pseudogap. [ABSTRACT FROM AUTHOR]

We study the ground state phases of a rotating two-component, or binary, Bose-Einstein condensate, wherein one component possesses a large permanent magnetic dipole moment. A variety of nontrivial phases emerge in this system, including a half-quantum vortex (HQV) chain phase and a HQV molecule phase, where HQ Vs bind at short distances. We attribute these phases to the development of a minimum in the HQV interaction potential, which emerges without coherent coupling or attractive interactions between the components. Thus, we show that the presence of dipolar interactions in this system provides a unique mechanism for the formation of HQV molecules and results in a rich ground state phase diagram. [ABSTRACT FROM AUTHOR]

We study the effects of dipolar interactions on a Bose-Einstein condensate with synthetically generated Rashba spin-orbit coupling. The dipolar interaction we consider includes terms that couple spin and orbital angular momentum in a way perfectly congruent with the single-particle Rashba coupling. We show that this internal spin-orbit coupling plays a crucial role in the rich ground-state phase diagram of the trapped condensate. In particular, we predict the emergence of a thermodynamically stable ground state with a meron spin configuration. [ABSTRACT FROM AUTHOR]

We present a new technique for producing two- and three-dimensional Rashba-type spin-orbit couplings for ultracold atoms without involving light. The method relies on a sequence of pulsed inhomogeneous magnetic fields imprinting suitable phase gradients on the atoms. For sufficiently short pulse durations, the time-averaged Hamiltonian well approximates the Rashba Hamiltonian. Higher order corrections to the energy spectrum are calculated exactly for spin-1/2 and perturbatively for higher spins. The pulse sequence does not modify the form of rotationally symmetric atom-atom interactions. Finally, we present a straightforward implementation of this pulse sequence on an atom chip. [ABSTRACT FROM AUTHOR]

We investigate the properties of an atom under the influence of a synthetic three-dimensional spin-orbit coupling (Weyl coupling) in the presence of a harmonic trap. The conservation of total angular momentum provides a numerically efficient scheme for finding the spectrum and eigenfunctions of the system. We show that at large spin-orbit coupling the system undergoes dimensional reduction from three to one dimension at low energies, and the spectrum is approximately Landau level-like. At high energies, the spectrum is approximately given by the three-dimensional isotropic harmonic oscillator. We explore the properties of the ground state in both position and momentum space. We find the ground state has spin textures with oscillations set by the spin-orbit length scale. [ABSTRACT FROM AUTHOR]

Mechanistic target of rapamycin (mTOR) is essential for cardiac development, growth, and function, but the role of mTOR in the regulation of cardiac metabolism and mitochondrial respiration is not well established. This study sought to determine cardiac metabolism and mitochondrial bioenergetics in mice with inducible deletion of mTOR in the adult heart. Doxycycline-inducible and cardiac-specific mTORdeficient mice were generated by crossing cardiac-specific doxycycline- inducible tetO-Cre mice with mice harboring mTOR floxed alleles. Deletion of mTOR reduced mTORC1 and mTORC2 signaling after in vivo insulin stimulation. Maximum and minimum dP/dt measured by cardiac catheterization in vivo under anesthesia and cardiac output, cardiac power, and aortic pressure in ex vivo working hearts were unchanged, suggesting preserved cardiac function 4 wk after doxycycline treatment. However, myocardial palmitate oxidation was impaired, whereas glucose oxidation was increased. Consistent with reduced palmitate oxidation, expression of fatty acid metabolism genes fatty acid-binding protein 3, medium-chain acyl-CoA dehydrogenase, and hydroxyacyl-CoA dehydrogenase/3-ketoacyl-CoA thiolase/ enoyl-CoA hydratase (trifunctional protein)- and -was reduced, and carnitine palmitoyl transferase-1 and -2 enzymatic activity was decreased. Mitochondrial palmitoyl carnitine respiration was diminished. However, mRNA for peroxisome proliferator-activated receptor-coactivator (PGC)-1 and -1, protein levels of PGC-1β, and electron transport chain subunits, mitochondrial DNA, and morphology were unchanged. Also, pyruvate-supported and FCCP-stimulated respirations were unchanged, suggesting that mTOR deletion induces a specific defect in fatty acid utilization. In conclusion, mTOR regulates mitochondrial fatty acid utilization but not glucose utilization in the heart via mechanisms that are independent of changes in PGC expression. [ABSTRACT FROM AUTHOR]

We describe a method for creating a three-dimensional analogue to Rashba spin-orbit coupling in systems of ultracold atoms. This laser induced coupling uses Raman transitions to link four internal atomic states with a tetrahedral geometry, and gives rise to a Dirac point that is robust against environmental perturbations. We present an exact result showing that such a spin-orbit coupling in a fermionic system always gives rise to a molecular bound state. [ABSTRACT FROM AUTHOR]

The article cites a research study focusing on relative movement and soil fixation of soluble organic and inorganic phosphorus (P). There is considerable concern about pollution of surface waters with P. Although most of the research has focused on inorganic P in surface runoff, it has recently become possible to easily follow the fate of soluble organic P forms in soils and water. The variable chemical composition of organic inputs and differences in biological and chemical reactivity, as well as mobility of organic P compounds create an exceedingly complex situation in soil. Researchers have used P NMR to identify the forms of organic P and chromatographic techniques to determine concentrations of specific organic P compounds in water samples and soil solutions. Recent advances using phosphatase enzymes have provided a quick and inexpensive way of quantifying and identifying organic P from a wide spectrum of environmental samples in soil, water and runoff samples. For the purpose of studying organic matter and P movement, leachate samples have been collected in field plots. The purpose of this study was to examine the relative soil P adsorption potential of known quantities of selected P soluble substrates using a diversity of vermont agricultural soils.

This article focuses on the impact of autoclaving soil samples on algal-available phosphorus. Over the last 40 years, there has been a growing concern over the effects of increasing aquatic phosphorus levels on the biology of surface waters. There is now a strong body of scientific evidence supporting the claim that excessive phosphorus (P) in fresh water systems results in eutrophic conditions. According to the U.S. Environmental Protection Agency, agriculture is the leading source of pollution in rivers and lakes in the U.S. With decreases in point sources of P, mainly by upgrading sewage treatment plants, more emphasis is being placed on abatement of nonpoint sources. Autoclaving sediment samples before algal inoculation has become an accepted practice of sample preparation for algal assays. However, almost any drastic soil or sediment treatment may affect P dynamics of the sample. Many researchers have focused on the effects of drying on P chemistry. In addition to effects on inorganic P dynamics, drying increases solubility and dispersion of organic matter and may influence soluble organic P compounds.

ABSTRACT Purpose: A significant concern with computer-assisted design/computer-assisted manufacturing (CAD/CAM)-produced prostheses is the accuracy of adaptation of the restoration to the preparation. The objective of this study is to determine the effect of operator-controlled camera misalignment on restoration adaptation. Materials and Methods: A CEREC 2 CAD/CAM unit (Sirona Dental Systems, Bensheim, Germany) was used to capture the optical impressions and machine the restorations. A Class I preparation was used as the standard preparation for optical impressions. Camera angles along the mesio-distal and buccolingual alignment were varied from the ideal orientation. Occlusal marginal gaps and sample height, width, and length were measured and compared to preparation dimensions. For clinical correlation, clinicians were asked to take optical impressions of mesio-occlusal preparations (Class II) on all four second molar sites, using a patient simulator. On the adjacent first molar occlusal surfaces, a preparation was machined such that camera angulation could be calculated from information taken from the optical impression. Degree of tilt and plane of tilt were compared to the optimum camera positions for those preparations. Results: One-way analysis of variance and Dunnett C post hoc testing (α= 0.01) revealed little significant degradation in fit with camera angulation. Only the apical length fit was significantly degraded by excessive angulation. The CEREC 2 CAD/CAM system was found to be relatively insensitive to operator-induced errors attributable to camera misalignments of less than 5 degrees in either the buccolingual or the mesiodistal plane. The average camera tilt error generated by clinicians for all sites was 1.98 ± 1.17 degrees. CLINICAL SIGNIFICANCE It is unlikely that camera misalignment is a major source of error during the fabrication of simplistic CEREC 2 CAD/CAM restorations. [ABSTRACT FROM AUTHOR]

We demonstrate a density-dependent gauge field, induced by atomic interactions, for quantum gases. The gauge field results from the synchronous coupling between the interactions and micromotion of the atoms in a modulated two-dimensional optical lattice. As a first step, we show that a coherent shaking of the lattice in two directions can couple the momentum and interactions of atoms and break the fourfold symmetry of the lattice. We then create a full interaction-induced gauge field by modulating the interaction strength in synchrony with the lattice shaking. When a condensate is loaded into this shaken lattice, the gauge field acts to preferentially prepare the system in different quasimomentum ground states depending on the modulation phase. We envision that these interaction-induced fields, created by fine control of micromotion, will provide a stepping stone to model new quantum phenomena within and beyond condensed matter physics. [ABSTRACT FROM AUTHOR]

We address band engineering in the presence of periodic driving by numerically shaking a lattice containing a bosonic condensate. By not restricting to simplified band structure models we are able to address arbitrary values of the shaking frequency, amplitude, and interaction strengths g. For "near-resonant" shaking frequencies with moderate g, a quantum phase transition to a finite momentum superfluid is obtained with Kibble-Zurek scaling and quantitative agreement with experiment. We use this successful calibration as a platform to support a more general investigation of the interplay between (one particle) Floquet theory and the effects associated with arbitrary g. Band crossings lead to superfluid destabilization, but where this occurs depends on g in a complicated fashion. [ABSTRACT FROM AUTHOR]