Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation.

High-throughput computational materials discovery has promised significant acceleration of the design and discovery of new materials for many years. Despite a surge in interest and activity, the constraints imposed by large-scale computational resources present a significant bottleneck. Furthermore, examples of very large-scale computational discovery carried out through experimental validation remain scarce, especially for materials with product applicability. Here, we demonstrate how this vision became reality by combining state-of-the-art machine learning (ML) models and traditional physics-based models on cloud high-performance computing (HPC) resources to quickly navigate through more than 32 million candidates and predict around half a million potentially stable materials. By focusing on solid-state electrolytes for battery applications, our discovery pipeline further identified 18 promising candidates with new compositions and rediscovered a decade's worth of collective knowledge in the field as a byproduct. We then synthesized and experimentally characterized the structures and conductivities of our top candidates, the NaxLi3-xYCl6 (0≤ x≤ 3) series, demonstrating the potential of these compounds to serve as solid electrolytes. Additional candidate materials that are currently under experimental investigation could offer more examples of the computational discovery of new phases of Li- and Na-conducting solid electrolytes. The showcased screening of millions of materials candidates highlights the transformative potential of advanced ML and HPC methodologies, propelling materials discovery into a new era of efficiency and innovation.

Fathers' experience of depression during the perinatal period: a qualitative systematic review.

OBJECTIVE: The objective of this review was to understand fathers' experiences of depression in the perinatal period, including how they recognize their depression, the emotions they experience, the impact of depression on their relationships, and their help-seeking behaviors and support. INTRODUCTION: Whilst the prevalence of perinatal depression in men is now estimated to be just below that in women, no current care pathways exclusively for affected men exist in the United Kingdom. However, evidence demonstrates that paternal depression has severe consequences, affecting men's relationships with their partners and infants, their parenting behaviors, and the well-being of their children. This demonstrates a need to focus on the paternal experience of depression during this stage of life. INCLUSION CRITERIA: This review included qualitative studies that included biological fathers over the age of 18 years. The phenomenon of interest was depression or mental distress in fathers within the context of the perinatal period. All qualitative designs were included in the study with a focus on lived experiences of fathers. METHODS: Searches for existing systematic reviews were carried out in March 2021 and no similar protocols or completed reviews were identified. Seven databases were searched in August 2021: MEDLINE, CINAHL, PsycINFO, Scopus, ProQuest Sociology, ProQuest Dissertations and Thesis Global, and OpenGrey. Search limits included English language and Organisation for Economic Co-operation and Development (OECD) countries. Two reviewers assessed methodological quality. A standardized data extraction tool was used to extract and synthesize data. Confidence in the findings was subsequently assessed. RESULTS: Nine studies were included after full-text review that were considered relevant to the research questions and that focused on fathers' experiences (n = 138), although only two focused specifically on depression. The overall quality of the studies was moderate. Overall, 109 findings were collated into 22 categories producing six synthesized findings. These were mental health literacy around paternal perinatal depression is poor among men; relationships are experienced as both comforting and distressing in the perinatal period; fathers in the perinatal period do experience depression, but this is avoided, normalized, or hidden; fathers feel judged about mental health difficulties and so are reluctant to disclose them; help-seeking in fathers is prevented by non-targeted support for fathers; and all men have the potential to struggle because fatherhood is challenging. CONCLUSIONS: The review found that fathers may experience depression and negative emotions around the time their child is born, including anger, irritability, and resentment of the child. Men found their relationship changes difficult, feeling that fatherhood did not seem real until the baby was born. There was a significant lack of father-focused support for men, who were aware of stigma and social expectations of them. Men were not eager to seek help for their feelings, in part due to prioritizing the needs of the mother (and child) as more important. There is a need for greater attention on paternal perinatal depression through research and practice. SYSTEMATIC REVIEW REGISTRATION NUMBER: PROSPERO CRD42021245894.

How do men's magazines talk about penises?

Constructions of masculinity have shifted and changed but the central role of the penis has remained firm. Yet, despite the implications for sexual health, there has been very little research on discourses around penises. The messages men receive about their manhood is apparent in articles in men's magazines. We conducted a discursive analysis of the ways in which penises were discussed in four market leading UK titles: Loaded, Men's Health, GQ and Attitude. Two broad discourses were identified, termed Laddish and Medicalised, both of which create fear-ridden spaces where men are bombarded with unachievable masculine ideals and traumatic examples of mutilated members. We discuss how health psychologists could use the findings to communicate with men about their sexual health needs using this channel.

A natural experiment of peer influences on youth alcohol use.

This study estimates peer effects on alcohol use, drawing from a database of about 2000 randomly-assigned roommates on a college campus. The estimation of peer influences also takes into consideration ego's history of alcohol use and friendship with the peer. College students averaged an additional two-fifths of a binge drinking episode per month and an additional one-half of a drinking episode per month when randomly assigned a roommate who drank in high school than when assigned a roommate who did not drink in high school. An individual's prior history of alcohol use proves important. Peer effects on binge drinking as well as drinking for those who already drank in high school were about twice as large as average peer effects. When one did not have a history of alcohol use, negative peer influences were absent. Also important is the friendship between peers. When a peer is considered a best friend, the step-up effect (or positive interaction effect) increased by 1.25-1.61 drinking episodes per month. However, even when a peer is not considered a best friend, a drinking peer still increased ego's drinking episodes by 0.75-1.00 per month.

Self-paced exercise performance in the heat after pre-exercise cold-fluid ingestion.

CONTEXT: Precooling is the pre-exercise reduction of body temperature and is an effective method of improving physiologic function and exercise performance in environmental heat. A practical and effective method of precooling suitable for application at athletic venues has not been demonstrated. OBJECTIVE: To confirm the effectiveness of pre-exercise ingestion of cold fluid without fluid ingestion during exercise on pre-exercise core temperature and to determine whether pre-exercise ingestion of cold fluid alone without continued provision of cold fluid during exercise can improve exercise performance in the heat. DESIGN: Randomized controlled clinical trial. SETTING: Environmental chamber at an exercise physiology laboratory that was maintained at 32°C, 60% relative humidity, and 3.2 m/s facing air velocity. PATIENTS OR OTHER PARTICIPANTS: Seven male recreational cyclists (age = 21 ± 1.5 years, height = 1.81 ± 0.07 m, mass = 78.4 ± 9.2 kg) participated. INTERVENTION(S): Participants ingested 900 mL of cold (2°C) or control (37°C) flavored water in 3 300-mL aliquots over 35 minutes of pre-exercise rest. MAIN OUTCOME MEASURE(S): Rectal temperature and thermal comfort before exercise and distance cycled, power output, pacing, rectal temperature, mean skin temperature, heart rate, blood lactate, thermal comfort, perceived exertion, and sweat loss during exercise. RESULTS: During rest, a greater decrease in rectal temperature was observed with ingestion of the cold fluid (0.41 ± 0.16°C) than the control fluid (0.17 ± 0.17°C) over 35 to 5 minutes before exercise (t(6) = -3.47, P = .01). During exercise, rectal temperature was lower after ingestion of the cold fluid at 5 to 25 minutes (t(6) range, 2.53-3.38, P ≤ .05). Distance cycled was greater after ingestion of the cold fluid (19.26 ± 2.91 km) than after ingestion of the control fluid (18.72 ± 2.59 km; t(6) = -2.80, P = .03). Mean power output also was greater after ingestion of the cold fluid (275 ± 27 W) than the control fluid (261 ± 22 W; t(6) = -2.13, P = .05). No differences were observed for pacing, mean skin temperature, heart rate, blood lactate, thermal comfort, perceived exertion, and sweat loss (P > .05). CONCLUSIONS: We demonstrated that pre-exercise ingestion of cold fluid is a simple, effective precooling method suitable for field-based application.