11 papers · ranked by Valyu relevance
Ruzhang Zhao, Jiuyao Lu, Yuzi Li, Weiqiang Zhou + 2 more
Selecting highly variable genes (HVGs) is a critical step in single-cell RNA sequencing data analysis. We benchmark 47 HVG selection methods across 19 datasets, 18 evaluation criteria, and 5,358 settings. Hybrid methods - mixtures of multiple baseline HVG approaches - robustly outperform individual methods. Based on…
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We report a new charge model and a new general small molecule force field. Here, we address the development and benchmarking of both the Open Force Field (OpenFF) AshGC charge model, as well as the Sage 2.3.0 small molecule force field for drug-like molecules. AshGC is a graph neural network-based method for efficient…
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Accurately measuring compound binding affinities is key to driving the pharmaceutical development process. Rigorous physics-based in silico approaches, particularly alchemical free energy methods, have become a gold standard tool for estimating compound affinity changes. Here we present the results of a large-scale…
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The initial formation of secondary aerosols, a large cause of uncertainty in modern radiative forcing modeling, can be simulated using quantum chemical methods. When based on quantum chemistry, the simulations have an exponential dependence on the free energy, requiring a high-accuracy description. In this study, we…
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The reaction H₂ + OH → H₂O + H is fundamental to hydrogen combustion, atmospheric chemistry, and energy systems. Despite numerous experimental studies, comprehensive statistical comparison with modern uncertainty quantification has been lacking. This study presents a systematic analysis of ten independent kinetic…
Mostafa Abdollahpur, Louise Gren, Katrin Dierschke, Leo Stockfelt + 2 more
Background Air pollution is a major public health concern, contributing to cardiovascular and respiratory diseases. One of the main pathways by which air pollution affects cardiovascular health is through dysregulation of the autonomic nervous system (ANS), which impairs cardiac control. Hydrotreated vegetable oil…
Aaron Y. Wong, Anaëlle E. Charles, Caitlin Mills, Nick Stergiou + 2 more
The cognitive phenomenon, known as task-unrelated thought, reflects the attention shift of one’s mind away from the task at hand. Evidence suggests that task-unrelated thought occurs in 30-50% of people’s waking time. Previous research using the metronome response task shows that task-unrelated thought is related to…
Ben D. M. Jones, Jon Wheat, Kane Middleton, David L. Carey + 2 more
Highlights What are the main findings? 1. Agreement of running stride-time variability measures derived from wearable devices with those derived from force plates ranged from moderate to excellent. 2. Between-day reliability for each stride-time variability measure was fairly consistent across devices.What is the…
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The rapid growth of worldwide computing power has transformed in silico chemistry into a discipline that is integrated into the daily work of many chemists. Nowadays, researchers find it increasingly straightforward to predict a wide range of molecular properties and chemi- cal processes at reasonable computational…
Marko Glogoški, Tomislav Gojak, Duje Lisičić, Ivan Cizelj + 2 more
Background Behavioral adaptations are considered an important factor of population success in colonizing novel environments. Individuals can be selected for specific behavioral traits during transport, introduction and especially establishment phase of the invasion process. Aside from population level average of…
Sabrina T Amorim, Kelli J Retallick, André Garcia, Noelia Ibañez-Escriche + 1 more
Economic incentives have increased the demand for uniformity in beef production, making it a valuable phenotype for genetic studies. Genetic heterogeneity of residual variance suggests that variability around the mean may have a genetic component and could potentially respond to selection. However, evidence for genetic…