julilili42/papers huggingface dataset:
Analytical classical density functionals from an equation learning network
2020-01-14

We explore the feasibility of using machine learning methods to obtain an analytic form of the classical free energy functional for two model fluids, hard rods and Lennard–Jones, in one dimension. The equation learning network proposed by Martius and Lampert [e-print arXiv:1610.02995 (2016)] is suitably modified to construct free energy densities which are functions of a set of weighted densities and which are built from a small number of basis functions with flexible combination rules. This setup considerably enlarges the functional space used in the machine learning optimization as compared to the previous work [S.-C. Lin and M. Oettel, SciPost Phys. 6, 025 (2019)] where the functional is limited to a simple polynomial form. As a result, we find a good approximation for the exact hard rod functional and its direct correlation function. For the Lennard–Jones fluid, we let the network learn (i) the full excess free energy functional and (ii) the excess free energy functional related to interparticle attractions. Both functionals show a good agreement with simulated density profiles for thermodynamic parameters inside and outside the training region.
The PalaeoEnvironments and ARchaeological Landscapes (PEARL) project: Recent findings from Neolithic sites in Northern Oman
2020-01-14

The PalaeoEnvironments and ARchaeological Landscapes (PEARL) research project is a joint German–British project with the principal objective of developing a framework of past human occupation and landscape change in south‐eastern Arabia. Fieldwork during 2018 and 2019 involved the systematic survey and excavation of sites in the Rustaq and Ibri regions of Northern Oman, with the aim of establishing the nature and timing of human occupation and landscape change during the Early Holocene period (c. 10,000–7,000 years BP). Further to the findings previously reported, results from recent excavations of the site Hayy al‐Sarh in Rustaq revealed the presence of animal remains, stone and shell beads and stone structures, indicating a large Neolithic settlement with burial areas. In addition, preliminary excavations at a rock shelter site near Ibri have revealed stratified archaeological remains, including a Fasad‐type assemblage. Future fieldwork will further develop archaeological and palaeoenvironmental records to help build a framework for studying cultural and natural developments in Northern Oman.
Competencies for a healthy physically active lifestyle – Validation of an integrative model
2020-01-14

Abstract Purpose: The model of physical activity-related health competence (PAHCO) provides an integrative and interdisciplinary view on the multitude of competencies that are necessary when people want to lead a physically active lifestyle. For further validation of this framework, the goal of the present study was to extend first measurement models on PAHCO (Sudeck &amp; Pfeifer, 2016) and thereby contribute to the development of a standardized assessment tool. Method: In Study 1, a measurement model with five predictors on PAHCO was tested with 341 COPD patients undergoing inpatient rehabilitation. In Study 2, data from 745 apprentices were used to create an extended eight-factor measurement model. We undertook reliability analysis, confirmatory factor analysis (CFA), and structural equation modeling (SEM) to assess the validity of the models. Results: The analyses showed good results for the reliability and discriminant validity of the factors. Accordingly, the CFA revealed satisfactory overall fits for the five-factor as well as for the extended eight-factor measurement model. In addition, the significant associations with physical activity and physical health parameters indicated criterion validity of almost all PAHCO factors. The explained variance of the multivariate models lay between 9.8% and 10.4% in Study 1 and between 9.5% and 21.3% in Study 2. Conclusion: In the present study, it was possible to extract a well-fitting eight-factor measurement model and accumulate further evidence on the validity of the PAHCO model. Future research should strive for a cross-validation of the measurement model and more deeply investigate the internal structure of the eight factors.
Unexpected Formation of Oxetanes during the Synthesis of Dodeco-6,7-diuloses
2020-01-14

During the synthesis of symmetrical dodeco-6,7-diuloses that are potential candidates for inhibition of glycosidases, an unanticipated epoxide-oxetane rearrangement was observed. A bicyclic sugar consisting of a glycal moiety and an anomeric esterified furanose was oxidized under epoxidation conditions (mCPBA/KF). The isolation of the pure epoxide was not possible since a rapid reversible conversion accompanied by the migration of the ester group took place and resulted in the formation of an unusual oxetane-bridged disaccharide scaffold. X-ray diffractometric structure elucidation and the suggested mechanism of the rearrangement are provided.
GLV-1h68 vaccinia virus therapy of neuroendocrine tumors
2020-01-14

<title>Abstract</title> Background: Oncolytic virotherapy is an upcoming treatment option for many tumor entities. But so far, a first oncolytic virus only was approved for advanced stages of malignant melanomas. Neuroendocrine tumors (NETs) constitute a heterogenous group of tumors arising from the neuroendocrine system at diverse anatomic sites. Due to often slow growth rates and (in most cases) endocrine non-functionality, NETs are often detected only in a progressed metastatic situation, where therapy options are still severely limited. So far, immunotherapies and especially immunovirotherapies are not established as novel treatment modalities for NETs. Methods: In this immunovirotherapy study, pancreatic NET (BON-1, QGP-1), lung NET (H727, UMC-11), as well as neuroendocrine carcinoma (NEC) cell lines (HROC-57, NEC-DUE1) were employed. The well characterized genetically engineered vaccinia virus GLV-1h68, which has already been investigated in various clinical trials, was chosen as virotherapeutical treatment modality. Results: Profound oncolytic efficiencies were found for NET/NEC tumor cells. Besides, NET/NEC tumor cell bound expression of GLV-1h68-encoded marker genes was observed also. Furthermore, a highly efficient production of viral progenies was detected by sequential virus quantifications. Moreover, prospects of a combinatorial treatment of GLV-1h68 with the mTOR inhibitor everolimus, licensed for treatment of metastatic NETs, were assessed successfully. Conclusions: In summary, the oncolytic vaccinia virus GLV-1h68 was found to exhibit promising antitumoral activities, replication capacities and a potential for future combinatorial approaches. This has been shown in a widespread spectrum of cancers in a preclinical setting and now has to be further evaluated for treatment of metastatic neuroendocrine cancer.
Lipidomic profiling of non-mineralized dental plaque and biofilm by untargeted UHPLC-QTOF-MS/MS and SWATH acquisition
2020-01-15

Abstract Dental plaque is a structurally organized biofilm which consists of diverse microbial colonies and extracellular matrix. Its composition may change when pathogenic microorganisms become dominating. Therefore, dental biofilm or plaque has been frequently investigated in the context of oral health and disease. Furthermore, its potential as an alternative matrix for analytical purposes has also been recognized in other disciplines like archeology, food sciences, and forensics. Thus, a careful in-depth characterization of dental plaque is worthwhile. Most of the conducted studies focused on the screening of microbial populations in dental plaque. Their lipid membranes, on the other hand, may significantly impact substance (metabolite) exchange within microbial colonies as well as xenobiotics uptake and incorporation into teeth. Under this umbrella, a comprehensive lipidomic profiling for determination of lipid compositions of in vivo dental plaque samples and of in vitro cultivated biofilm as surrogate matrix to be used for analytical purposes has been performed in this work. An untargeted lipidomics workflow utilizing a ultra-high-performance liquid chromatography (UHPLC)-quadrupole-time-of-flight (QTOF) platform together with comprehensive SWATH (sequential window acquisition of all theoretical fragment ion mass spectra) acquisition and compatible software (MS-DIAL) that comprises a vast lipid library has been adopted to establish an extensive lipidomic fingerprint of dental plaque. The main lipid components in dental plaque were identified as triacylglycerols, followed by cholesterol, cholesteryl esters as well as diacylglycerols, and various phospholipid classes. In vivo plaque is a rare matrix which is usually available in very low amounts. When higher quantities for specific research assays are required, efficient ways to produce an appropriate surrogate matrix are mandatory. A potential surrogate matrix substituting dental plaque was prepared by cultivation of in vitro biofilm from saliva and similarities and differences in the lipidomics profile to in vivo plaque were mapped by statistical evaluation post-analysis. It was discovered that most lipid classes were highly elevated in the in vitro biofilm samples, in particular diacylglycerols, phosphatidylglycerols, and phosphatidylethanolamines (PEs). Furthermore, an overall shift from even-chain lipid species to odd-chain lipids was observed in the cultivated biofilms. On the other hand, even-chain phosphatidylcholines (PCs), lysoPCs, cholesteryl esters, and cholesterol-sulfate were shown to be specifically increased in plaque samples.
First Paleomagnetic Result From the Early Permian Volcanic Rocks in Northeastern Mongolia: Evolutional Implication for the Paleo‐Asian Ocean and the Mongol‐Okhotsk Ocean
2020-01-15

Abstract The Mongolia Block (MOB), which is now sandwiched by the Siberia Craton (SIB) and the North China Craton (NCC), plays an essential role for understanding the late stage evolution of the Paleo‐Asian Ocean and the early stage evolution of the Mongol‐Okhotsk Ocean. Here, a paleomagnetic study is performed for the first time on the Early Permian volcanic strata in the Bayandun region of northeastern Mongolia and the data are used to uncover the late Paleozoic paleoposition of the MOB and better understand the evolution of both oceans. Zircon U‐Pb dating results reveal an emplacement age of 283 ± 3 Ma for the studied volcanic strata. Rock magnetic analyses identify that titanium‐poor magnetite is the main magnetic carrier. Characteristic remanent magnetization isolated from seven sites shows consistent reverse polarity, corresponding to the Permo‐Carboniferous (Kiaman) Reverse Superchron. Site‐mean directions pass fold tests, and an Early Permian paleomagnetic pole is calculated for the MOB at λ/φ = −14.9°N/76.8°E (A 95 = 5.7°) with N = 7 sites. Comparison with published Permian paleomagnetic poles from surrounding blocks indicates that (1) the MOB should have welded with the NCC before the Early Permian or was at least very close to it. (2) The welded MOB‐NCC was separated from the SIB by the Mongol‐Okhotsk Ocean with ~30° latitudinal difference during the Early Permian. (3) Significant vertical‐axis strike‐slip related rotations occurred within and along the margins of the unified MOB‐NCC due to the far‐field stress effect produced by posterior orogenic events.
Halogens in amphibole and mica from mantle xenoliths: Implications for the halogen distribution and halogen budget of the metasomatized continental lithosphere
2020-01-15

Abstract This study reports halogen contents (F and Cl) of amphibole and phlogopite derived from mantle xenoliths and one peridotite massif, for amphibole and phlogopite megacrysts and ultramafic magmatic cumulates (hornblendites) found in alkaline volcanic rocks from 12 localities in Europe and Africa. Amphibole and phlogopite contain more F than Cl with F/Cl ratios reaching about 160 in phlogopites and 50 in amphiboles. Phlogopites are higher in F (median of 3400 μg/g) than amphibole (median of 1000 μg/g), while median Cl contents are higher in amphibole (290 μg/g) compared to phlogopite (180 μg/g). The Cl contents and the F/Cl ratios in amphibole and phlogopite from mantle xenoliths exhibit large differences between samples of the same region, recording very large variations of halogen contents in the continental lithosphere. We suggest that the halogen content in such samples largely depends on the initial composition of percolating melts and fluids in the continental lithosphere. During reaction of these agents with peridotitic wall-rocks, Cl is preferentially retained in the fluid as it is much more incompatible compared to water and F. This desiccation effect continuously increases salinity (Cl content) and decreases the F/Cl ratio in the agent with time, causing variable Cl contents and F/Cl ratios in amphibole and phlogopite at a specific locality. Subsequent partial melting processes may then sequester and re-distribute, especially Cl among amphibole, phlogopite and melts/fluids as a result of its strong incompatibility, whereas F is much less affected as it behaves slightly compatible. The impact of even small amounts of amphibole and mica on the total halogen budget in the continental lithosphere is significant and both minerals can effectively contribute to the high halogen contents typical of alkaline melts.
Can we predict real-time fMRI neurofeedback learning success from pre-training brain activity?
2020-01-15

Abstract Neurofeedback training has been shown to influence behavior in healthy participants as well as to alleviate clinical symptoms in neurological, psychosomatic, and psychiatric patient populations. However, many real-time fMRI neurofeedback studies report large interindividual differences in learning success. The factors that cause this vast variability between participants remain unknown and their identification could enhance treatment success. Thus, here we employed a meta-analytic approach including data from 24 different neurofeedback studies with a total of 401 participants, including 140 patients, to determine whether levels of activity in target brain regions during pre-training functional localizer or no-feedback runs (i.e., self-regulation in the absence of neurofeedback) could predict neurofeedback learning success. We observed a slightly positive correlation between pre-training activity levels during a functional localizer run and neurofeedback learning success, but we were not able to identify common brain-based success predictors across our diverse cohort of studies. Therefore, advances need to be made in finding robust models and measures of general neurofeedback learning, and in increasing the current study database to allow for investigating further factors that might influence neurofeedback learning.
Draft Genome Sequence of Pseudomonas chlororaphis subsp. aurantiaca ARS-38, a Bacterial Strain with Plant Growth Promotion Potential, Isolated from the Rhizosphere of Cotton in Pakistan
2020-01-15

Strain ARS-38 is a potential plant growth-promoting rhizobacterium that exhibits antifungal properties. Here, we report a 6.6-Mb draft genome, which gives insight into the complete secondary metabolite production capacity and reveals genes putatively responsible for its antifungal activity, as well as genes which contribute to plant growth promotion.
<i>Not Known: Anonymous, Unknown or Non-known?</i> A pilot test on the interpretation of negated absolute adjectives in Romanian
2020-01-15

Absolute adjectives (open/closed), in contrast with relative adjectives (tall/short), are said to behave symmetrically, the negation of one form entailing the assertion of the other. However, Paradis and Willners (2006) show that absolute adjectives behave rather asymmetrically when negated. This paper investigates the profiles of absolute adjectives in relation to negation in Romanian. Based on the assumption that the weaker sentential negation nu A ‘not A’ may be used as a substitute for a stronger option, a judgement test was designed, in which the interpretation of nu A ‘not A’ (not healthy) is tested against the affixal negation neA ‘unA’ (unhealthy) and non-A (non-healthy) and the lexical antonym B (ill). This may prove useful as the negative affixes and polar antonyms have different encodings, pointing to different places on the scale. While nu ‘not’ usually denotes the entire negative part of the scale, the antonym B denotes the absolute end of the scale and ne- ‘un-’ usually gives rise to scalar negative compounds, denoting an intermediate position on the scale. The results confirm the asymmetric behaviour, the profiles of the adjectives showing different degrees of scalarity, displayed on a continuum ranging from having no scaling potential to having a strong or weak relative-like interpretation. Accordingly, three main categories of adjectives have emerged: absolute, relative-like and adjectives that can be either absolute or relative. In sum, the results show variation among the absolute adjectives as a class but also inside the mentioned subclasses. Furthermore, the adjectives do not seem to cluster in pairs but rather independently. Although only a few negative compounds are lexicalized, the participants have supplied the non-lexicalised compounds in order to fill in the gap between nu A ‘not A’ and the polar opposite B.
Autologous stem cell transplantation for progressive systemic sclerosis: a prospective non-interventional study from the European Society for Blood and Marrow Transplantation Autoimmune Disease Working Party
2020-01-16

Three randomized controlled trials in early severe systemic sclerosis demonstrated that autologous hematopoietic stem cell transplantation was superior to standard cyclophosphamide therapy. This European Society for Blood and Marrow Transplantation multi-center prospective non-interventional study was designed to further decipher efficacy and safety of this procedure for severe systemic sclerosis patients in real-life practice and to search for prognostic factors. All consecutive adult systemic sclerosis patients undergoing a first autologous hematopoietic stem cell transplantation between December 2012 and February 2016 were prospectively included in the study. Primary endpoint was progression free survival. Secondary endpoints were overall survival, non-relapse mortality, response and incidence of progression. Eighty systemic sclerosis patients were included. Median follow-up duration was 24 (6-57) months after stem cell transplantation using cyclophosphamide plus antithymocyte globulins conditioning for all, with CD34+ selection in 35 patients. At 2 years, progression free survival was 81.8%, overall survival was 90%, response was 88.7% and incidence of progression was 11.9%. The 100 days non-relapse mortality was 6.25% (n=5) with four deaths from cardiac event, including three due to cyclophosphamide toxicity. Modified Rodnan skin score and forced vital capacity improved with time (p&lt; 0.001). By multivariate analysis, baseline skin score &gt;24 and older age at transplant were associated with lower progression free survival (Hazard ration 3.32) and 1.77, respectively). CD34+-selection was associated with better response (Hazard ration: 0.46). This study confirms the efficacy of autologous stem cell transplantation in real-life practice for severe systemic sclerosis using non myeloablative conditioning. Careful cardio-pulmonary assessment to identify organ involvement at patient referral, reduced cyclophosphamide doses and CD34+ selection may improve outcomes. The study was registered at ClinicalTrials.gov: NCT02516124
Tuning Spin Current Injection at Ferromagnet-Nonmagnet Interfaces by Molecular Design
2020-01-16

There is a growing interest in utilizing the distinctive material properties of organic semiconductors for spintronic applications. Here, we explore the injection of pure spin current from Permalloy into a small molecule system based on dinaphtho[2,3-b:2,3-f]thieno[3,2-b]thiophene (DNTT) at ferromagnetic resonance. The unique tunability of organic materials by molecular design allows us to study the impact of interfacial properties on the spin injection efficiency systematically. We show that both the spin injection efficiency at the interface and the spin diffusion length can be tuned sensitively by the interfacial molecular structure and side chain substitution of the molecule.
Laboratory‐based interventions targeting food craving: A systematic review and meta‐analysis
2020-01-16

Summary This systematic review and meta‐analysis aimed to quantify the effects of laboratory‐based interventions targeting specific mechanisms of food craving, to identify moderators of effects, and to qualitatively summarize findings. The study was conducted and reported according to the Preferred Reporting Items for Systematic Reviews and Meta‐Analyses (PRISMA) guidelines. Sixty‐nine studies were included in the quantitative synthesis, and separate meta‐analyses were conducted for the outcomes self‐reported craving and objective food intake. Results show small to medium positive effects across specific craving interventions on both outcomes. Effect sizes were partly moderated by intervention type. The most effective intervention regarding food intake was in sensu cue exposure. For subjective craving, the most robust evidence was found for beneficial effects of cognitive regulation strategies (ie, reappraisal, suppression, and distraction). Results further indicate that training inhibitory control through behavioral inhibition might be more effective than approach‐avoidance training when considering its effect on subjective craving and food intake. People with external eating habits, overeating, or loss‐of‐control eating might benefit from these types of specific craving interventions. Future research should focus on long‐term effects, transferability, and effectiveness in clinical samples.
Obstacles to Prosthetic Care—Legal and Ethical Aspects of Access to Upper and Lower Limb Prosthetics in Germany and the Improvement of Prosthetic Care from a Social Perspective
2020-01-16

Prosthetic technology for people with missing limbs has made great progress in recent decades. However, acceptance rates and user satisfaction are not only dependent on technical aspects, but also to a great extent on social and psychological factors. We propose that these factors should receive greater attention in order to improve prosthetic care and give recommendations how to incorporate the findings from social science in research and development (R&amp;D) and in care practice. Limited access due to high costs of new prosthetic technology combined with rising costs in health care systems in general is a further issue we address. Our legal and ethical analysis of the reimbursement process in Germany shows that this issue requires further empirical investigation, a stakeholder dialogue and maybe even policy changes. Social science knowledge and participatory methods are of high relevance to answer questions about the benefit of prosthetics for users, based on individual needs and preferences, which should be at the core of debates on ethical resource allocation.