Dual-Level Training of Gaussian Processes with Physically Inspired Priors for Geometry Optimizations.

Gaussian process (GP) regression has been recently developed as an effective method in molecular geometry optimization. The prior mean function is one of the crucial parts of the GP. We design and validate two types of physically inspired prior mean functions: force-field-based priors and posterior-type priors.

Geometry meta-optimization.

Recent work has demonstrated the promise of using machine-learned surrogates, in particular, Gaussian process (GP) surrogates, in reducing the number of electronic structure calculations (ESCs) needed to perform surrogate model based (SMB) geometry optimization. In this paper, we study geometry meta-optimization with GP surrogates where a SMB optimizer additionally learns from its past "experience" performing geometry optimization. To validate this idea, we start with the simplest setting where a geometry meta-optimizer learns from previous optimizations of the same molecule with different initial-guess geometries.

Empowering and Disempowering Motivational Climates, Mediating Psychological Processes, and Future Intentions of Sport Participation.

Based on the conceptual model of multidimensional and hierarchical motivational climate the objective of this study was to test two models. One model (M1) of total mediation, testing the mediating mechanisms that explain why the motivational climate affects intention of continuity or dropout. Specifically, we test the mediating role of satisfaction/frustration of basic psychological needs and self-determined motivation, in the relationship between the players' perception of the empowering and disempowering climate created by the coach, and the intention of young soccer players to continue/dropout the sport practice.

[Subtotal sternal agenesis with ectopia cordis: surgical management and long-term outcome (a case in Benin)].

Sternal agenesis as well as ectopia cordis are extremely rare congenital malformations. We here report a single case treated in the Department of Paediatric Surgery in Benin. The study involved a 3-year-old girl with congenital sternal agenesis associated with ectopia cordis; firstly, she underwent controlled healing.

Corrigendum: Quality of the Physical Education Teacher's Instruction in the Perspective of Self-Determination.

[This corrects the article DOI: 10.3389/fpsyg.2021.

Quality of the Physical Education Teacher's Instruction in the Perspective of Self-Determination.

The teacher's instructions in physical education class have important implications for the psychological well-being of their students. The aim of this study was to analyze, under the postulates of the Self-Determination Theory (SDT), a model with the following sequence: the perception of the quality of the instructions (task presentation, amount of corrective feedback, and its legitimate perception) generated by the physical education teacher, the satisfaction of the three basic psychological needs and the subjective vitality in young students. The participants were 890 students (462 males and 428 females) of primary level from the metropolitan area of Monterrey, Mexico, between ages 11 and 13 ( = 11.

Coaches' Corrective Feedback, Psychological Needs, and Subjective Vitality in Mexican Soccer Players.

In the sport context, an essential aspect of an athlete's development and performance happens during the interaction with the coach while receiving information on the aspects of performance that need to be modified (corrective feedback). Grounded in the Self-Determination Theory and particularly on the basic psychological needs theory, a structural equation model (SEM) was tested with the following sequence: perception of the amount of corrective feedback generated by the coach, perceived legitimacy of corrective feedback, satisfaction of basic psychological needs, and vitality in soccer players. Additionally, simple mediation and serial (double) mediation models were also tested.

Hepatic osteodystrophy in cirrhosis due to alcohol-related liver disease.

Introduction: hepatic osteodystrophy, including osteoporosis, is an abnormal bone metabolism related with chronic liver diseases. Osteoporosis is associated with an increased risk of bone fractures, with a significant impact on morbidity, mortality and healthcare costs. Nevertheless, bone disorders tend to be undervalued in cirrhosis due to alcohol-related liver disease (ALD cirrhosis).

Students' Perceptions of Teachers' Corrective Feedback, Basic Psychological Needs and Subjective Vitality: A Multilevel Approach.

The way students perceive corrective feedback has repercussions on what they learn and think. Based on the self-determination theory, the aim of this study is to test a model of multilevel mediation that examines the relationships between the perception of corrective feedback with its degree of acceptance (perceived legitimacy) at the team level and the subjective vitality of students at the individual level, mediated by the satisfaction of the three psychological needs, in the context of physical education. The participants were 742 students aged between 10 and 13 years old (52.

Assessing the Relationship between Autonomy Support and Student Group Cohesion across Ibero-American Countries.

Teacher-endorsed supporting behaviors present themselves as key influencers of student adaptive academic and social functions. The objective of this paper was twofold. First, this study sought to test a model in which student-perceived autonomy support was associated with group cohesion, considering the mediating role of basic psychological needs satisfaction and intrinsic motivation.

A rare case of diarrhea and ascites.

Background: Eosinophilic enterocolitis is a rare condition included in the spectrum of the eosinophilic gastrointestinal disorders. Diagnosis is based on clinical presentation combined with an increase infiltration of eosinophils in the gastrointestinal tract, in the absence of other secondary causes of eosinophilic infiltration.

Case Presentation: We report a case of a 22-year-old male with eosinophilic enterocolitis presenting with malabsorption syndrome (diarrhea, vomiting, weight loss), bowel wall thickening, and ascites.

Misplacement of a nasogastric feeding tube: a case report.

Nasogastric tube (NGT) insertion is widely used for enteral feeding. After blind insertion of a NGT, confirmation of correct placement prior to feeding using reliable methods is mandatory. NGT misplacement in the respiratory tract can lead to serious complications.

Autonomous Motivation as a Mediator Between an Empowering Climate and Enjoyment in Male Volleyball Players.

The objective of this work was to analyze a mediation model concerning the perception of an empowering climate generated by a coach and enjoyment through the autonomous motivation of athletes. The sample consisted of 71 elite male volleyball players from six countries. The age range was 14 to 18 years (M = 16.

Surfactant proteins of the human larynx.

Purpose: Surfactant proteins (SPs) originally identified in lung tissue are important players in the innate immune system. Beyond this, they contribute to stability and rheology of gaseous or aqueous interphases. In the present study, we determined the expression and presence of SPs (A, B, C and D) in different areas of the human larynx.

Thyroglossal duct cysts: 20 years' experience (1992-2011).

The objective of the present study is to report on the clinical course and management of thyroglossal duct cysts. Retrospective review of all patients who underwent surgery for thyroglossal duct cysts between 2000 and 2013 at a tertiary referral center was carried out. The operations were performed using a modification of the Sistrunk operation: transcervical cystectomy, partial dissection of the hyoid bone, and dissection of all tracts identified during surgery.

Experiences in the treatment of patients with multiple head and neck paragangliomas.

Purpose: To analyze treatment results in the multidisciplinary management of patients with multiple head and neck paragangliomas (HNPs).

Methods: Retrospective analysis including all patients with multiple HNPs (VP, vagal paraganglioma; JTP, jugulotympanic paraganglioma; CBT, carotid body tumor) treated between 2000 and 2013 at a tertiary referral center.

Results: Ten patients (three men, seven women) had 25 HNPs (two VPs, eight JTPs, and 15 CBTs).

Autonomy support, basic psychological needs and well-being in Mexican athletes.

Based on Basic Needs Theory, one of the mini-theories of Self-determination Theory (Ryan & Deci, 2002), the present study had two objectives: (a) to test a model in the Mexican sport context based on the following sequence: perceived coach autonomy support, basic psychological needs satisfaction, and psychological well-being, and b) to analyze the mediational effect of the satisfaction of perceived coach autonomy support on indicators of psychological well-being (satisfaction with life and subjective vitality). Six hundred and sixty-nine young Mexican athletes (Boys = 339; Girls = 330; M(age) = 13.95) filled out a questionnaire assessing the study variables.