Scientific Opportunities Research Articles

Predicting equilibrium distributions for molecular systems with deep learning

Advances in deep learning have greatly improved structure prediction of molecules. However, many macroscopic observations that are important for real-world applications are not functions of a single molecular structure but rather determined from the equilibrium distribution of structures. Conventional methods for obtaining these distributions, such as molecular dynamics simulation, are computationally expensive and often intractable. Here we introduce a deep learning framework, called Distributional Graphormer (DiG), in an attempt to predict the equilibrium distribution of molecular systems. Inspired by the annealing process in thermodynamics, DiG uses deep neural networks to transform a simple distribution towards the equilibrium distribution, conditioned on a descriptor of a molecular system such as a chemical graph or a protein sequence. This framework enables the efficient generation of diverse conformations and provides estimations of state densities, orders of magnitude faster than conventional methods. We demonstrate applications of DiG on several molecular tasks, including protein conformation sampling, ligand structure sampling, catalyst–adsorbate sampling and property-guided structure generation. DiG presents a substantial advancement in methodology for statistically understanding molecular systems, opening up new research opportunities in the molecular sciences.

QUANTITATIVE APPRAISAL AND SCIENTOMETRIC EXPLORATION INTO THE DIGITIZATION OF EDUCATION

In the current conditions, the digitalization of education in almost all countries of the world has become a vital strategy for the total restructuring of traditional forms, tools, methods and technologies of education. At the same time, the issue of financial literacy is one of the priorities in education since the level of social welfare and the level of economic development of the country depend on the level of financial literacy. The article is devoted to a thorough scientometric review of scientific publications on the digitalization of financial education, highlighting key ideas, trends in developing scientific views, prospects, and opportunities for further research. The bibliometric analysis was carried out using specialized methods and tools, in particular, in-built Scopus and WoS databases tools, VosViewer software, and the Google Trends web application. Publications were extracted from the two scientometric databases, Scopus and WoS, in the time interval from 1990 to February 2024. A dynamic analysis of research articles showed their intensive growth since 2020, which is due to increased attention to digital education in the context of global transformations, the COVID-19 pandemic, and military conflicts. A transnational representation of the research was identified, with key geographic centres in the United States, the United Kingdom, and China. A country-by-country analysis confirmed the connection between researchers due to similarities in educational strategies and geographical proximity. Using the results of the constructed bibliometric map, the thematic analysis identified 4 key clusters that confirm the central role of digitalization in financial education. Within the clusters, thematic groups of scientific publications were identified (innovations in education and digital technologies, socio-economic challenges in education, leadership and competitive advantages in education, financial and economic aspects of education, etc. The analysis identified promising research areas, including strategies to improve access to educational resources during crises, studying the impact of Industry 5.0 on financial education, studying financial innovations in education, and researching inclusive digital education.

Towards efficient and reliable utilization of automated data collection: Media scrapers applied to news on climate change

Abstract: Automated data collection provides tempting opportunities for social sciences and humanities studies. Abundant data accumulating in various digital archives allows more comprehensive, timely and cost-efficient ways of harvesting and processing information. While easing or even removing some of the key problems, such as laborious and time-consuming data collection and potential errors and biases related to subjective coding of materials and distortions caused by focus on small samples, automated methods also bring in new risks such as poor understanding of contexts of the data or non-recognition of underlying systematic errors or missing information. Results from testing different methods to collect data describing newspaper coverage of climate change in Finland emphasize that fully relying on automatable tools such as media scrapers has its limitations and can provide comprehensive but incomplete document acquisition for research. Many of these limitations can, however, be addressed and not all of them rely on manual control.

Superwetting Capillary Tubes: Surface Science under Confined Space.

Capillarity is a crucial and pervasive phenomenon in nature and has found important applications in wearable electronics, medical devices, and miniature energy systems. Capillary tubes are the transport vessels in which the surface wettability plays an essential role in efficient and accurate liquid delivery. However, it remains a challenging issue to tailor and measure the surface wettability inside the tubes in view of the confined space. Herein, recent progress on the surface science under confined space is discussed, with a particular focus on surface modification, wettability evaluation, and advanced applications of the superwetting capillary tubes. This Perspective aims to highlight the emerging opportunities in surface science with spatial confinement toward flexible and portable devices.

Can 2D Semiconductors Be Game-Changers for Nanoelectronics and Photonics?

2D semiconductors have interesting physical and chemical attributes that have led them to become one of the most intensely investigated semiconductor families in recent history. They may play a crucial role in the next technological revolution in electronics as well as optoelectronics or photonics. In this Perspective, we explore the fundamental principles and significant advancements in electronic and photonic devices comprising 2D semiconductors. We focus on strategies aimed at enhancing the performance of conventional devices and exploiting important properties of 2D semiconductors that allow fundamentally interesting device functionalities for future applications. Approaches for the realization of emerging logic transistors and memory devices as well as photovoltaics, photodetectors, electro-optical modulators, and nonlinear optics based on 2D semiconductors are discussed. We also provide a forward-looking perspective on critical remaining challenges and opportunities for basic science and technology level applications of 2D semiconductors.

Catalyzing communities of research rigour champions.

The biomedical sciences must maintain and enhance a research culture that prioritizes rigour and transparency. The US National Institute of Neurological Disorders and Stroke convened a workshop entitled 'Catalyzing Communities of Research Rigor Champions' that brought together a diverse group of leaders in promoting research rigour and transparency (identified as 'rigour champions') to discuss strategies, barriers and resources for catalyzing technical, cultural and educational changes in the biomedical sciences. This article summarizes 2 days of panels and discussions and provides an overview of critical barriers to research rigour, perspectives behind reform initiatives and considerations for stakeholders across science. Additionally, we describe applications of network science to foster, maintain and expand cultural changes related to scientific rigour and opportunities to embed rigourous practices into didactic courses, training experiences and degree programme requirements. We hope this piece provides a primer for the wider research community on current discussions and actions and inspires individuals to build, join or expand collaborative networks within their own institutions that prioritize rigourous research practices.

Citizen silence: Missed opportunities in citizen science

Abstract Citizen science is personal. Participation is contingent on the citizens’ connection to a topic or to interpersonal relationships meaningful to them. But from the peer-reviewed literature, scientists appear to have an acquisitive data-centered relationship with citizens. This has spurred ethical and pragmatic criticisms of extractive relationships with citizen scientists. We suggest five practical steps to shift citizen-science research from extractive to relational, reorienting the research process and providing reciprocal benefits to researchers and citizen scientists. By virtue of their interests and experience within their local environments, citizen scientists have expertise that, if engaged, can improve research methods and product design decisions. To boost the value of scientific outputs to society and participants, citizen-science research teams should rethink how they engage and value volunteers.

Potential and perils: paths to protecting lunar sites of extraordinary scientific importance (SESIs) for astronomy before it is too late.

The Moon presents unique opportunities for high-impact astronomy that could enhance our understanding of our solar system, the possibility of life beyond Earth, and the evolution of the universe. A handful of locations on the lunar surface are 'sites of extraordinary scientific importance' (SESIs) for such studies, presenting opportunities for astronomical research unmatched anywhere else. For instance, the farside of the Moon, the most radio-quiet location in the inner solar system, could allow for the emplacement of telescopes to study the cosmic Dark Ages in ways that are impossible elsewhere. However, we are also on the cusp of a broader lunar renaissance. A flurry of upcoming missions, both scientific and non-scientific, will target some of these very same sites and threatens to degrade their value to science. Protecting these sites is an urgent matter. Two major international efforts to create rules for activities on the Moon are afoot, but so far neither emphasizes protecting SESIs. To safeguard the exceptional scientific opportunities on the Moon, astronomers should engage these international rulemaking efforts and steer them towards ensuring the preservation of SESIs for research and discovery. We propose elements of a programme of action to adopt during a crucial, but closing, window. This article is part of a discussion meeting issue 'Astronomy from the Moon: the next decades (part 2)'.

Science Opportunities for IMAP-Lo Observations of Interstellar Neutral Hydrogen and Deuterium during a Maximum of Solar Activity

Direct-sampling observations of interstellar neutral gas, including hydrogen and deuterium, have been performed for more than one cycle of solar activity by IBEX. The IBEX viewing is restricted to directions perpendicular to the spacecraft–Sun line, which limits the observations to several months each year. This restriction is removed in the forthcoming mission called Interstellar Mapping and Acceleration Probe. The IMAP-Lo instrument will have the capability of adjusting the angle of its boresight with the spacecraft rotation axis. We continue a series of studies of the resulting science opportunities. We adopt the schedule of adjusting the boresight angle suggested by Kubiak et al. and focus on interstellar hydrogen and deuterium during solar maximum. Based on an extensive set of simulations, we identify the times during the calendar year and the elongation angles of the boresight needed to measure the abundance of D/H at the termination shock and to unambiguously observe interstellar H without a contribution from interstellar He. Furthermore, IMAP-Lo will be able to resolve the primary and secondary populations, in particular, to view the secondary population with little contribution from the primary. We show that the expected signal is sensitive to details of radiation pressure, particularly its dependence on the radial speed of the atoms, and to details of the behavior of the distribution function of the primary and secondary populations at the heliopause. Therefore, IMAP-Lo will be able to provide the observations needed to address compelling questions in heliospheric physics and even in general astrophysics.

Maximising the opportunities for science and innovation

Maximising the opportunities for science and innovation

Dementias Platform UK: Bringing genetics into life.

The Dementias Platform UK (DPUK) Data Portal is a data repository bringing together a wide range of cohorts. Neurodegenerative dementias are a group of diseases with highly heterogeneous pathology and an overlapping genetic component that is poorly understood. The DPUK collection of independent cohorts can facilitate research in neurodegeneration by combining their genetic and phenotypic data. For genetic data processing, pipelines were generated to perform quality control analysis, genetic imputation, and polygenic risk score (PRS) derivation with six genome-wide association studies of neurodegenerative diseases. Pipelines were applied to five cohorts. The data processing pipelines, research-ready imputed genetic data, and PRS scores are now available on the DPUK platform and can be accessed upon request though the DPUK application process. Harmonizing genome-wide data for multiple datasets increases scientific opportunity and allows the wider research community to access and process data at scale and pace.

Current Trends and Perspectives of Polymers in Batteries.

This Perspective aims to present the current status and future opportunities for polymer science in battery technologies. Polymers play a crucial role in improving the performance of the ubiquitous lithium ion battery. But they will be even more important for the development of sustainable and versatile post-lithium battery technologies, in particular solid-state batteries. In this article, we identify the trends in the design and development of polymers for battery applications including binders for electrodes, porous separators, solid electrolytes, or redox-active electrode materials. These trends will be illustrated using a selection of recent polymer developments including new ionic polymers, biobased polymers, self-healing polymers, mixed-ionic electronic conducting polymers, inorganic-polymer composites, or redox polymers to give some examples. Finally, the future needs, opportunities, and directions of the field will be highlighted.

Generation of heralded vector-polarized single photons in remotely controlled topological classes

We demonstrate an experimental protocol for the preparation and control of heralded single photons in inhomogeneously polarized states, such as vector vortex and full Poincaré beam states. A laser beam is shaped by a voltage-controlled spin-to-orbital angular momentum converter q-plate device, which eliminates the need for an interferometer for the robust preparation of high-quality inhomogeneously polarized beams. Such a beam is then used as a pump in a spontaneous parametric down-conversion (SPDC) photon-pair source. We demonstrate the full pump to heralded single-photon transfer of the intensity and phase distributions, as well as of the vector polarization structure. Additionally, we show that by controlling the polarization to which the heralding idler photon is projected before detection, we can toggle between the direct and basis-switched pump-single-photon transfer. We show that this nonlocal control of the heralded single photon pertains also to the topological class of the resulting heralded single photon. We believe that our work will lead to opportunities in photon-based quantum information processing science. Published by the American Physical Society 2024

Intrauterine Growth Restriction: Need to Improve Diagnostic Accuracy and Evidence for a Key Role of Oxidative Stress in Neonatal and Long-Term Sequelae.

Intrauterine growth restriction (IUGR) and being small for gestational age (SGA) are two distinct conditions with different implications for short- and long-term child development. SGA is present if the estimated fetal or birth weight is below the tenth percentile. IUGR can be identified by additional abnormalities (pathological Doppler sonography, oligohydramnion, lack of growth in the interval, estimated weight below the third percentile) and can also be present in fetuses and neonates with weights above the tenth percentile. There is a need to differentiate between IUGR and SGA whenever possible, as IUGR in particular is associated with greater perinatal morbidity, prematurity and mortality, as well as an increased risk for diseases in later life. Recognizing fetuses and newborns being "at risk" in order to monitor them accordingly and deliver them in good time, as well as to provide adequate follow up care to ameliorate adverse sequelae is still challenging. This review article discusses approaches to differentiate IUGR from SGA and further increase diagnostic accuracy. Since adverse prenatal influences increase but individually optimized further child development decreases the risk of later diseases, we also discuss the need for interdisciplinary follow-up strategies during childhood. Moreover, we present current concepts of pathophysiology, with a focus on oxidative stress and consecutive inflammatory and metabolic changes as key molecular mechanisms of adverse sequelae, and look at future scientific opportunities and challenges. Most importantly, awareness needs to be raised that pre- and postnatal care of IUGR neonates should be regarded as a continuum.

Writing Case Reports Can Improve Seven Components in Clinical Reasoning.

Case reports provide scientific knowledge and opportunities for new clinical research. However, it is estimated that less than 5% of cases presented by Japanese generalists at academic conferences are published due to various barriers such as the complex process of writing articles, conducting literature searches, the significant time required, the reluctance to write in English, and the challenge of selecting appropriate journals for publication. Therefore, the purpose of this opinion paper is to provide clinicians with practical tips for writing case reports that promote diagnostic excellence. In recent years, clinical practitioners have been striving for diagnostic excellence and optimal methods to accurately and comprehensively understand the patient's condition. To write a case report, it is essential to be mindful of the elements of diagnostic excellence and consider the quality of the diagnostic reasoning process. We (the authors) are seven academic generalists who are members of the Japanese Society of Hospital General Medicine (JSHGM) - Junior Doctors Association, with a median of 7 years after graduation and extensive experience publishing case reports in international peer-reviewed journals. We conducted a narrative review and discussed ways to write case reports to promote diagnostic excellence, leveraging our unique perspectives as academic generalists. Our review did not identify any reports addressing the critical points in writing case reports that embody diagnostic excellence. Therefore, this report proposes a methodology that describes the process involved in writing diagnostic excellence-promoting case reports and provides an overview of the lessons learned. Based on our review and discussion, we explain the essential points for promoting diagnostic excellence through case reports categorized into seven components of clinical reasoning. These strategies are useful in daily clinical practice and instrumental in promoting diagnostic excellence through case reports.

Promoting a MOSAIC future in science

Discoveries at the frontiers of science and finding solutions to pressing biomedical problems will be accelerated when talent, which is widely distributed, is better aligned with opportunities. Strategies to enhance a MOSAIC (Maximizing Opportunities for Scientific and Academic Independent Careers) professoriate and diversify the biomedical landscape are discussed.

INCREASE OF THE CORROSION-MECHANICAL WEAR RESISTANCE OF TITANIUM ALLOYS BY NITRIDATION IN THE GLOW DISCHARGE: A REVIEW OF MODERN RESEARCH

In this work, a review of modern research in the field of increasing the corrosion-mechanical wear resistance of titanium alloys using glow discharge nitriding is carried out. Titanium alloys, due to their unique properties, namely high strength, lightness, exceptional corrosion resistance and excellent biocompatibility, are widely used in aviation, medicine, engineering and many other industries. However, operational conditions in some applications require even greater improvement of the wear resistance and corrosion resistance of these alloys, which makes the search for effective methods of their improvement an urgent scientific and engineering task. Among the promising technologies that can be used to improve the corrosion-mechanical properties of titanium alloys, low-temperature anhydrous nitriding in a glow discharge should be considered. The use of low-temperature anhydrous nitriding in a glow discharge eliminates the growth of the base grain and hydrogen embrittlement of the surface. Also, low-temperature nitriding in a glow discharge makes it possible to increase the wear resistance of the surface of titanium alloys, while the saturation of the surface with nitrogen is controlled, which allows predicting the results of processing, does not lead to a change in the shape of parts. The analysis of scientific research shows that increasing the corrosion-mechanical wear resistance of titanium alloys by means of nitriding in a glow discharge is a promising direction that opens up new opportunities for industry and science. Progress in this field depends on further research, innovative development and the integration of the latest technologies, which together will contribute to the creation of more durable, efficient and environmentally friendly materials for a wide range of applications. In general, increasing the corrosion-mechanical resistance of titanium alloys by the method of nitriding in a glow discharge is a promising direction of research in Ukraine, which can lead to the improvement of the properties of titanium alloys and the expansion of their use in various industries.

Unprecedented Spatial Manipulation and Transformation of Dynamic Thermal Radiation Based on Vanadium Dioxide.

Reconfigurable infrared (IR) materials have widespread applications in thermal management and smart IR concealment. Although various reconfigurable IR materials can be customized by positive or negative differential VO2-based resonators, their insightful mechanism remains unknown. Here, we comprehensively investigate the fundamental design rule of reconfigurable thermal radiation between positive and negative differential thermal radiation properties for the first time. Importantly, the skin depth of VO2 film in the metal state is investigated to clarify the transformation from positive to negative differential thermal radiation properties, and the critical thickness is further derived, providing important guidance in designing the reconfigurable thermal radiation regulator. Furthermore, the reconfigurable multistate thermal images had been presented into one plate. The resulting emittance variation (△ε8-14μm) of the VO2-based resonator can change from 0.61 to -0.53, which consummates the ability for diverse demands such as infrared concealment, thermal illusion, and thermal management. This work constitutes a promising and universal route toward designing whole smart devices and may create new scientific and technological opportunities for platforms that can benefit from reconfigurable electromagnetic manipulation.

Beetlehangers.org: harmonizing host–parasite records of Harmonia axyridis and Hesperomyces harmoniae

Citizen science is an increasingly powerful tool to gather large quantities of biological data and to engage the public. The number of citizen science initiatives has rapidly increased in the last 15 years. Invasive alien species such as the harlequin ladybird, Harmonia axyridis (Coleoptera, Coccinellidae), provide a particularly good opportunity for broad-scale use of such initiatives. Harmonia axyridis is parasitized by a fungus, Hesperomyces harmoniae (Ascomycota, Laboulbeniales), that can be found throughout the range of its host. Here we present Beetlehangers.org, a website and data repository where we combine observations of He. harmoniae from literature, online databases, and citizen science initiatives, including new records of both Ha. axyridis and He. harmoniae. Whereas Ha. axyridis is now present in 86 countries across six continents (including seven new country records), the distribution of its parasite He. harmoniae comprises 33 countries in five continents (including two new country records since its description in 2022). We explore spatiotemporal trends of He. harmoniae in light of these records. Finally, we discuss challenges and new opportunities for citizen science in relation to species interactions such as these and provide future perspectives for the website as a home for future Laboulbeniales research and outreach.

Searching for millicharged particles with 1 kg of Skipper-CCDs using the NuMI beam at Fermilab

Oscura is a planned light-dark matter search experiment using Skipper-CCDs with a total active mass of 10 kg. As part of the detector development, the collaboration plans to build the Oscura Integration Test (OIT), an engineering test with 10% of the total mass. Here we discuss the early science opportunities with the OIT to search for millicharged particles (mCPs) using the NuMI beam at Fermilab. mCPs would be produced at low energies through photon-mediated processes from decays of scalar, pseudoscalar, and vector mesons, or direct Drell-Yan productions. Estimates show that the OIT would be a world-leading probe for mCPs in the ∼MeV mass range.