Miracle-dz/UniFAR-FTUs huggingface dataset:
Fragment-pair based drug molecule solubility prediction through attention mechanism

The purpose of drug discovery is to identify new drugs, and the solubility of drug molecules is an important physicochemical property in medicinal chemistry, that plays a crucial role in drug discovery. In solubility prediction, high-precision computational methods can significantly reduce the experimental costs and time associated with drug development. Therefore, artificial intelligence technologies have been widely used for solubility prediction. This study utilized the attention layer in mechanism in the deep learning model to consider the atomic-level features of the molecules, and used gated recurrent neural networks to aggregate vectors between layers. It also utilized molecular fragment technology to divide the complete molecule into pairs of fragments, extracted characteristics from each fragment pair, and finally fused the characteristics to predict the solubility of drug molecules. We compared and evaluated our method with five existing models using two performance evaluation indicators, demonstrating that our method has better performance and greater robustness.
Impact of Heat and Drought Stress on Grasspea and Its Wild Relatives

Grasspea (Lathyrus sativus L.) is recognized as a highly drought-tolerant legume. However, excessive consumption of its seeds and green tissues causes neurolathyrism, a condition characterized by an irreversible paralysis of the legs induced by a neurotoxin amino acid called β-N-oxalyl-L-α, β- diaminopropionic acid (β-ODAP). The present study investigated the effects of heat, and combined heat + drought during the reproductive phase on physiological and phenological parameters, yield-related factors, ODAP content, and seed protein of 24 genotypes representing 11 Lathyrus species under controlled conditions. Analysis of variance revealed a highly significant effect (p < 0.001) of stress treatments and genotypes for all the traits. In general, heat stress individually or in combination with drought expedited phenology, reduced relative leaf water content, stimulated proline synthesis, and influenced chlorophyll concentration; the effects were more severe under the combined heat + drought stress. ODAP content in seeds ranged from 0.06 to 0.30% under no-stress conditions. However, under heat stress, there was a significant increase of 33% in ODAP content, and under combined stress (heat + drought), the increase reached 83%. Crude protein content ranged from 15.64 to 28.67% among no stress plants and decreased significantly by 23% under heat stress and by 36% under combined stress. The findings of this study also indicated substantial reductions in growth and grain yield traits under both heat stress and combined heat + drought stress. Six accessions namely IG 66026, IG 65018, IG 65687, IG 118511, IG 64931, and IG65273 were identified as having the most favorable combination of yield, protein content, and seed ODAP levels across all conditions. ODAP content in these six accessions varied from 0.07 to 0.11% under no stress and remained at moderate levels during both heat stress (0.09–0.14%) and combined stress (0.11–0.17%). IG 66026 was identified as the most stable genotype under drought and heat stress conditions with high protein content, and low ODAP content. By identifying those promising accessions, our results have established a basis for forthcoming grasspea breeding initiatives while paving the way for future research exploration into the fundamental mechanisms driving ODAP variation in the presence of both heat and drought stress conditions.
Adjustment of the Ocean under Buoyancy Forces. Part II: The Role of Planetary Waves

Abstract A numerical ocean general circulation model is used to investigate the early stages in the adjustment to equilibrium of an ocean initially at rest with imposed uniform meridional potential temperature gradients, which yield density gradients representative of those observed in the North Atlantic. The main feature of the adjustment during the early stages (the first year) is the formation and decay of a “subtropical” (warm core) and a “subpolar” (cold core) density gyre. The gyres are formed by the irreversible winding-up of the initially zonal isotherms by first baroclinic mode, coastally-trapped, dissipative Kelvin waves. This phase and the north–south asymmetry arising from the variation in viscous–diffusive Kelvin wave properties with latitude were discussed in Part I of this series. Within a month β-effects become significant, especially in the evolution of the southern gyre, which develops a distinct east–west asymmetry through western intensification and long planetary wave propagation of b.
Intelligent digital twin – machine learning system for real-time wind turbine wind speed and power generation forecasting

Wind power is a key pillar in efforts to decarbonise energy production. However, variability in wind speed and resultant wind turbine power generation poses a challenge for power grid integration. Digital Twin (DT) technology provides intelligent service systems, combining real-time monitoring, predictive capabilities and communication technologies. Current DT research for wind turbine power generation has focused on providing wind speed and power generation predictions reliant on Supervisory Control and Data Acquisition (SCADA) sensors, with predictions often limited to the timeframe of datasets. This research looks to expand on this, utilising a novel framework for an intelligent DT system powered by k-Nearest Neighbour (kNN) regression models to upscale live wind speed forecasts to higher wind turbine hub-height and then forecast power generation. As there is no live link to a wind turbine, the framework is referred to as a “Simulated Digital Twin” (SimTwin). 2019-2020 SCADA and wind speed data are used to evaluate this, demonstrating that the method provides suitable predictions. Furthermore, full deployment of the SimTwin framework is demonstrated using live wind speed forecasts. This may prove useful for operators by reducing reliance on SCADA systems and provides a research and development tool where live data is limited.
Dietary Malondialdehyde Damage to the Growth Performance and Digestive Function of Hybrid Grouper (Epinephelus fuscoguttatus♀ × E. lanceolatu♂)

Simple Summary Few studies have been conducted on the harmful effects of MDA levels in aquafeeds on animals. This study aimed to investigate the effect of dietary MDA on the growth performance and digestive function of hybrid groupers (Epinephelus fuscoguttatus♀ × E. lanceolatu♂). Six isoproteic and isolipidic diets were formulated to contain 0.03, 1.11, 2.21, 4.43, 8.86 and 17.72 mg/kg of MDA, respectively. Each diet was randomly assigned to triplicates of 30 juveniles (14.47 ± 0.01 g) per tank in a flowing water culture system. It shows that the effect of MDA on hybrid groupers showed a dose-dependent effect on this study. A low dose of dietary MDA had limited effects on the growth performance and intestinal health of hybrid group-ers, while a high concentration damaged the gastrointestinal structure and negatively impacted the intestinal digestive and antioxidant functions, and thereby impaired the growth and health of hybrid groupers. Abstract Malondialdehyde (MDA) is the dominant component of lipid peroxidation products. Improper storage and transportation can elevate the lipid deterioration MDA content of diets to values that are unsafe for aquatic animals and even hazardous to human health. The study aimed to investigate the effect of dietary MDA on growth performance and digestive function of hybrid grouper (Epinephelus fuscoguttatus♀ × E. lanceolatu♂). Six isoproteic and isolipidic diets were formulated to contain 0.03, 1.11, 2.21, 4.43, 8.86 and 17.72 mg/kg MDA, respectively. The study shows that the increased dietary MDA content linearly reduced the growth rate, feed utilization, body index and body lipid content of hybrid grouper, while the low dose of dietary MDA (≤2.21 mg/kg) created no difference. Similarly, dietary MDA inclusion linearly depressed the activities of intestinal digestive and absorptive enzymes as well as antioxidant enzymes, enhanced the serum diamine oxidase activity, endotoxin level and intestinal MDA content. A high dose of MDA (≥4.43 mg/kg) generally impaired the gastric and intestinal mucosa, up-regulated the relative expression of Kelch-like ECH-associated protein 1 but down-regulated the relative expression of nuclear factor erythroid 2-related factor 2 in hindgut. In conclusion, the effect of MDA on hybrid grouper showed a dose-dependent effect in this study. A low dose of dietary MDA had limited effects on growth performance and intestinal health of hybrid grouper, while a high concentration damaged the gastrointestinal structure, depressed the intestinal digestive and antioxidant functions, and thereby impaired the growth and health of hybrid grouper.
Understanding Urban Economies, Land Use, and Social Dynamics in the City: Big Data and Measurement

IZA DP No. 16501 OCTOBER 2023 Understanding Urban Economies, Land Use, and Social Dynamics in the City: Big Data and Measurement* Recent advancements in data collection have expanded the tools and information available for urban and spatial-based research. This paper presents an overview of spatial big data sources used in urban science and urban economics, with the goal of directing and enriching future research by other applied economists. We structure our discussion around data origins and analytical methods, discussing geographic information maps, GPS and CDR, textual repositories, social media, credit card transactions, street imagery, sensor readings, volumetric data, street patterns, transportation metrics, public records, geocoded historical data, business analytics, real estate transactions, and crowdsourced input. While aiming to provide an overarching perspective, we also touch upon common challenges in urban big data research, especially those unique to data collection, analysis, and inference. JEL Classification: J01, C80, R00, R32, R58
Removal of pollutants by tomato plants during reuse of laundry greywater for irrigation

Laundry greywater is considered as a valuable, reusable water resource for irrigation of household gardens and amenity areas around the world. Public health risks arising from exposure to greywater during irrigation are relatively low compared with other wastewater, but long term use of laundry greywater may lead to accumulation of sodium and surfactants in soil affecting crop productivity and environmental sustainability. In this work, we compared growth, biomass and uptake of several essential nutrients and sodium for a tomato crop using tap water and laundry greywater. Observations and measurements of growth over a period of nine weeks and sixteen irrigation events indicated no adverse effects of greywater over tap water on growth. Salts and surfactants in greywater had modest influence over soil water retention and evapotranspiration. Final destructive measurements of plants at flowering indicated similar or significantly higher accumulation of biomass for greywater than tap water irrigated plants. The concentration of P and Na in greywater irrigated plants were 1.4-1.8 times the concentration of tap water irrigated plants. Per cent increase in uptake of P, Na and Fe by greywater over tap water irrigated tomato was 46, 83 and 86, respectively. Since accumulation of sodium in soils from disposal of greywater can be environmentally hazardous, efficient removal of sodium by tomato with reuse of greywater in this study illustrate that plants tolerant to greywater irrigation can reduce soil pollution arising from accumulation of sodium.
Non-Pharmacological Treatment of Primary Headaches—A Focused Review

Headache disorders are a significant global health burden, leading to reduced quality of life. While vast pharmacological treatments are available, they may be associated with adverse effects or inadequate efficacy for some patients, therefore there is a need for exploring alternate treatment strategies. This review gives a brief explanation and evaluation of some established and emerging non-pharmacological approaches for headache management, focusing on nutraceuticals and diet, acupuncture, cognitive behavioral therapy (CBT), biofeedback, relaxation techniques, autogenic training, and neuromodulation. Special consideration is given to psychological interventions as they increase patient self-efficacy and provide strategies for managing chronic pain. Future research should focus on optimizing these therapies, identifying patient-specific factors influencing their effectiveness, and integrating them into holistic headache management strategies.
Temporal evolution of UV absorbing aerosol loading of the atmosphere

Zonal mean aerosol index data from measurements by TOMS on Nimbus‐7 (1979–1993) and Earth Probe (1997–2002) are considered. A continuous accumulation of UV‐absorbing aerosol in the troposphere is observed. This gives rise to the question of how much of this aerosol is uplifted to the stratosphere and what are the implications of a possible continuous increase in stratospheric UV‐absorbing aerosol in the chemistry of the stratosphere.
Estimating climate change impact on runoff across southeast Australia: Method, results, and implications of the modeling method

This paper describes the modeling of climate change impact on runoff across southeast Australia using a conceptual rainfall‐runoff model SIMHYD and presents the results and assesses the robustness of the modeling approach. The future climate series is obtained by scaling the historical series, informed by 15 global climate models (GCMs), to reflect a 0.9°C increase in global average surface air temperature, using a daily scaling method that considers changes in the future mean seasonal rainfall and potential evapotranspiration as well as in the daily rainfall distribution. The majority of the modeling results indicate that there will be less runoff in southeast Australia in the future. However, there is considerable uncertainty, with the results ranging from a 17% decrease to a 7% increase in the mean annual runoff averaged across the study area for the 0.9°C global warming. The model assessments indicate that the modeling approach is generally robust and can be used to estimate the climate impact on runoff. The modeled mean annual runoff is generally within 10–20% of the observed runoff. The modeling results for an independent test period are only slightly poorer than the calibration period, indicating that a satisfactorily calibrated rainfall‐runoff model can be used to estimate runoff for another climate period. The modeled impact on various runoff characteristics as estimated by two rainfall‐runoff models investigated here differ by less than 10%, which is relatively small compared to the range of modeled runoff results using rainfall projections from different GCMs.
From Nature to Technology: Exploring Bioinspired Polymer Actuators via Electrospinning

Nature has always been a source of inspiration for the development of novel materials and devices. In particular, polymer actuators that mimic the movements and functions of natural organisms have been of great interest due to their potential applications in various fields, such as biomedical engineering, soft robotics, and energy harvesting. During recent years, the development and actuation performance of electrospun fibrous meshes with the advantages of high permeability, surface area, and easy functional modification, has received extensive attention from researchers. This review covers the recent progress in the state-of-the-art electrospun actuators based on commonly used polymers such as stimuli-sensitive hydrogels, shape-memory polymers (SMPs), and electroactive polymers. The design strategies inspired by nature such as hierarchical systems, layered structures, and responsive interfaces to enhance the performance and functionality of these actuators, including the role of biomimicry to create devices that mimic the behavior of natural organisms, are discussed. Finally, the challenges and future directions in the field, with a focus on the development of more efficient and versatile electrospun polymer actuators which can be used in a wide range of applications, are addressed. The insights gained from this review can contribute to the development of advanced and multifunctional actuators with improved performance and expanded application possibilities.
Effects of air temperature on the risk of death from COPD in major microregions in Brazil: a time series study

ABSTRACT Objective: To evaluate the association between the risk of death from COPD and air temperature events in ten major Brazilian microregions. Methods: This was a time series analysis of daily COPD deaths and daily mean air temperatures between 1996 and 2017. Using distributed nonlinear lag models, we estimated the cumulative relative risks of COPD mortality for four temperature percentiles (representing moderate and extreme cold and heat events) in relation to a minimum mortality temperature, with a lag of 21 days, in each microregion. Results: Significant associations were found between extreme air temperature events and the risk of death from COPD in the southern and southeastern microregions in Brazil. There was an association of extreme cold and an increased mortality risk in the following microregions: 36% (95% CI, 1.12-1.65), in Porto Alegre; 27% (95% CI, 1.03-1.58), in Curitiba; and 34% (95% CI, 1.19-1.52), in São Paulo; whereas moderate cold was associated with an increased risk of 20% (95% CI, 1.01-1.41), 33% (95% CI, 1.09-1.62), and 24% (95% CI, 1.12-1.38) in the same microregions, respectively. There was an increased COPD mortality risk in the São Paulo and Rio de Janeiro microregions: 17% (95% CI, 1.05-1.31) and 12% (95% CI, 1,02-1,23), respectively, due to moderate heat, and 23% (95% CI, 1,09-1,38) and 32% (95% CI, 1,15-1,50) due to extreme heat. Conclusions: Non-optimal air temperature events were associated with an increased risk of death from COPD in tropical and subtropical areas of Brazil.
Stratigraphic modelling of platform architecture and carbonate production: a Messinian case study (Sorbas Basin, SE Spain)

The late Messinian mixed carbonate‐siliciclastic platforms of the Sorbas Basin, known as the Terminal Carbonate Complex, record significant changes in carbonate production and geometry. Their facies and stratigraphic architecture result from complex interactions between base‐level fluctuations, evaporite deformation/dissolution and detrital inputs. A 3D quantitative approach (with DIONISOS software) is used to explore the basin‐scale platform architecture and to quantify the carbonate production of the Terminal Carbonate Complex. The modelling strategy consists in integrating detailed 2D field‐based transects and modern carbonate system parameters (e.g. carbonate production rates, bathymetric and hydrodynamic ranges of production). This approach limits user impact and so provides more objective output results. Tests are carried out on carbonate production rates, subsidence and evaporite deformation/dissolution. Numerical modelling provides accurate predictions of geometries, facies distributions and depositional sequence thicknesses, validated by field data. Comparative statistical testing of the field transects and of the various model outputs are used to discern the relative contribution of the parameters tested to the evolution of basin filling. The 3D visualization and quantification of the main carbonate producers (ooids and microbialites) are discussed in terms of changes in base‐level and detrital supply. This study demonstrates that base‐level fluctuations have the greatest impact on the carbonate budget. Evaporite deformation/dissolution affects the type and amount of carbonate production, inducing a transition from an ooid‐ to microbialite‐dominated system and also has a major effect on stratigraphic architecture by inducing the migration of depocentres. The numerical modelling results obtained using modern carbonate system parameters could also be applied to subsurface ooid‐microbialite reservoirs, and the Terminal Carbonate Complex is a good analogue for such systems.
Thylakoid Rhodanese-like Protein–Ferredoxin:NADP+ Oxidoreductase Interaction Is Integrated into Plant Redox Homeostasis System

In vascular plants, the final photosynthetic electron transfer from ferredoxin (Fd) to NADP+ is catalyzed by the flavoenzyme ferredoxin:NADP+ oxidoreductase (FNR). FNR is recruited to thylakoid membranes via an integral membrane protein TROL (thylakoid rhodanese-like protein) and the membrane associated protein Tic62. We have previously demonstrated that the absence of TROL triggers a very efficient superoxide (O2•−) removal mechanism. The dynamic TROL–FNR interaction has been shown to be an apparently overlooked mechanism that maintains linear electron flow before alternative pathway(s) is(are) activated. In this work, we aimed to further test our hypothesis that the FNR–TROL pair could be the source element that triggers various downstream networks of chloroplast ROS scavenging. Tandem affinity purification followed by the MS analysis confirmed the TROL–FNR interaction and revealed possible interaction of TROL with the thylakoid form of the enzyme ascorbate peroxidase (tAPX), which catalyzes the H2O2-dependent oxidation of ascorbate and is, therefore, the crucial component of the redox homeostasis system in plants. Further, EPR analyses using superoxide spin trap DMPO showed that, in comparison with the wild type, plants overexpressing TROL (TROL OX) propagate more O2•− when exposed to high light stress. This indicates an increased sensitivity to oxidative stress in conditions when there is an excess of membrane-bound FNR and less free FNR is found in the stroma. Finally, immunohistochemical analyses of glutathione in different Arabidopsis leaf cell compartments showed highly elevated glutathione levels in TROL OX, indicating an increased demand for this ROS scavenger in these plants, likely needed to prevent the damage of important cellular components caused by reactive oxygen species.
Complex Organics in Space: A Changing View of the Cosmos

Planetary explorations have revealed that complex organics are widely present in the solar system. Astronomical infrared spectroscopic observations have discovered that complex organics are synthesized in large quantities in planetary nebulae and distributed throughout the galaxy. Signatures of organics have been found in distant galaxies, as early as 1.5 billion years after the Big Bang. A number of unsolved spectral phenomena such as diffuse interstellar bands, extended red emissions, 220 nm feature, and unidentified infrared emission bands are likely to originate from organics. In this paper, we discuss the possible chemical structures of the carriers of these unexplained phenomena, and how these organics are synthesized abiotically in the universe. We raise the possibility that the primordial solar system was enriched by complex organics synthesized and ejected by evolved stars. The implications of possible stellar organics in primordial Earth are also discussed.