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A Systematic Benchmark of Multifidelity Training Strategies for Reactive Machine Learning Potentials
Training reactive machine learning potentials (MLPs) requires extensive quantum chemical labeling of nonequilibrium configurations along reaction pathways, motivating the use of data from lower levels of theory through pretraining and Δ-learning. However, whether combining these strategies consistently improves accuracy and downstream performance remains unclear.
£29 & up—Staffordshire: canal barge cruise & food for 2
Penkridge Georgie's Canal Cruises Why We Love This Deal Enjoy waterside views as you meander along the Staffordshire and Worcestershire Canal. Georgie's Canal Cruises is offering a choice of dining experiences on the water—options include breakfast, fish and chips, or a traditional afternoon tea. Save 35–38% on the usual price of your experience, with prices starting at £29 for two.
Superhydrophobic surface through direct grafting of fluorosilane molecules onto wood - Journal of Coatings Technology and Research
Abstract Wood superhydrophobicity is an advantageous characteristic for various industrial and mechanical applications. In this study, a superhydrophobic surface on veneer wood was achieved by grafting (1H,1H,2H,2H-perfluorodecyltriethoxysilane) fluorosilane molecules on its surface using a simple soaking technique at ambient conditions. The 24-h soaking time achieved the superhydrophobic surface with a contact angle > 150° when measured 1 week after soaking and was stable for up to 4 weeks.
Venturing into the unknown: critical insights into grey areas and pioneering future directions in educational generative AI research
Xiao, J. et al. (2025) Venturing into the unknown: critical insights into grey areas and pioneering future directions in educational generative AI research. TechTrends, (doi: 10.1007/s11528-025-01060-6) (Early Online Publication) Full text not currently available from Enlighten.
Cisplatin exposure dysregulates insulin secretion in male and female mice
This article contains supplementary material online at https://doi.org/10.2337/figshare.28184291. This content is only available via PDF. Readers may use this article as long as the work is properly cited, the use is educational and not for profit, and the work is not altered. More information is available at https://www.diabetesjournals.org/journals/pages/license.
The manifesto for teaching and learning in a time of generative AI: A Critical collective stance to better navigate the future
Bozkurt, A. et al. (2024) The manifesto for teaching and learning in a time of generative AI: A Critical collective stance to better navigate the future. Open Praxis, 16(4), pp. 487-513. (doi: 10.55982/openpraxis.16.4.777) Text 342921.pdf - Published Version Available under License Creative Commons Attribution.
Protein–Ligand Interaction Energies from Quantum-Chemical Fragmentation Methods: Upgrading the MFCC-Scheme with Many-Body Contributions
Introduction Click to copy section linkSection link copied! Protein–ligand interactions lie at the heart of drug discovery and molecular biology, playing a crucial role in the design of therapeutically relevant compounds. For accurate estimations of protein–ligand interaction energies, quantum chemistry has emerged as a powerful tool.
Addressing methodological considerations in the assessment of the effect of SGLT2 inhibitors and GLP-1 receptor agonists on diabetic eye complications. Reply to Tsai Y-H, Hemphill NO, Kurth T | Diabetologia
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Becoming a healthy small United Methodist Church : a Tongan pastor's perspective
Download Download Full Text (1.5 MB) Download Library submission form (54 KB) Asbury Theological Seminary Wilmore, KY D. Min., 2024, small churches, Louisiana, case studies, United Methodist Church (U.S.), Louisiana Conference, Shreveport District, church closures, church management, laity, clergy, Tongans, Great Commission, Bible, mission of the church Christian Denominations and Sects | Christianity | Practical Theology
[2409.01931] On the design space between molecular mechanics and machine learning force fields
[Submitted on 3 Sep 2024 ( v1 ), last revised 5 Sep 2024 (this version, v2)] Title:On the design space between molecular mechanics and machine learning force fields Authors:Yuanqing Wang , Kenichiro Takaba , Michael S. Chen , Marcus Wieder , Yuzhi Xu , Tong Zhu , John Z. H. Zhang , Arnav Nagle , Kuang Yu , Xinyan Wang , Daniel J. Cole , Joshua A. Rackers , Kyunghyun Cho , Joe G. Greener , Peter Eastman , Stefano Martiniani , Mark E.
New advances in artificial intelligence applications in higher education? - International Journal of Educational Technology in Higher Education
Introduction There has been growing interest in the educational potential of Artificial Intelligence (AI) applications in higher education (HE) for the past decade. Despite the recent peak of excitement towards advanced features and techniques of AI-driven large language models (LLMs) such as OpenAI’s ChatGPT, their actual impact on HE institutions and participants has been largely unknown.
SGLT2 Inhibitors – The New Standard of Care for Cardiovascular, Renal and Metabolic Protection in Type 2 Diabetes: A Narrative Review - Diabetes Therapy
Abstract A substantial evidence base supports the use of sodium-glucose cotransporter-2 inhibitors (SGLT2is) in the treatment of type 2 diabetes mellitus (T2DM).
Modeling Zinc Complexes Using Neural Networks
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Inf. Model. 2024, XXXX, XXX RETURN TO ARTICLES ASAPPREVMachine Learning and...Machine Learning and Deep LearningNEXT Hongni Jin Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States and * Kenneth M.
Protein Kinase C η Is Required for T Cell Activation and Homeostatic Proliferation
Protein kinase C η (PKCη) is abundant in T cells and is recruited to the immunological synapse that is formed between a T cell and an antigen-presenting cell; however, its function in T cells is unknown. We showed that PKCη was required for the activation of mature CD8+ T cells through the T cell receptor.
Ligand-engaged TCR is triggered by Lck not associated with CD8 coreceptor
Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/64302 Título Ligand-engaged TCR is triggered by Lck not associated with CD8 coreceptor Descripción Documento Fuente Nature Communications 5:5624. https://doi.org/10.1038/ncomms6624 Resumen Tipo de versión info:eu-repo/semantics/publishedVersion La licencia del ítem se describe como CC0 1.0 Universal
Biosynthesis of eriodictyol in citrus waster by endowing P450BM3 activity of naringenin hydroxylation - Applied Microbiology and Biotechnology
The flavonoid naringenin is abundantly present in pomelo peels, and the unprocessed naringenin in wastes is not friendly for the environment once discarded directly. Fortunately, the hydroxylated product of eriodictyol from naringenin exhibits remarkable antioxidant and anticancer properties. The P450s was suggested promising for the bioconversion of the flavonoids, but less naturally existed P450s show hydroxylation activity to C3′ of the naringenin.
Theoretical Development of the Interaction-Asymptotic Region Decomposition Method for Tetratomic Reactive Scattering
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2024, XXXX, XXX RETURN TO ARTICLES ASAPPREVLetterNEXT and * Cite this: J. Chem. Theory Comput. 2024, XXXX, XXX © 2024 American Chemical Society Your access to this publication has been provided by Learn More LEARN ABOUT THESE METRICS Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals.
Screening and Analysis of Potential Inhibitors of SHMT2
All articles published by MDPI are made immediately available worldwide under an open access license. No special permission is required to reuse all or part of the article published by MDPI, including figures and tables. For articles published under an open access Creative Common CC BY license, any part of the article may be reused without permission provided that the original article is clearly cited. For more information, please refer to https://www.mdpi.com/openaccess.
DeepBindGCN: Integrating Molecular Vector Representation with Graph Convolutional Neural Networks for Protein-Ligand Interaction Prediction
This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Author Correction: Split westerlies over Europe in the early Little Ice Age
Nature Communications, Apr 2023 This is a preview of a remote PDF: https://www.nature.com/articles/s41467-023-37371-6.pdf Hu, Hsun-Ming, Shen, Chuan-Chou, Chiang, John C. H., Trouet, Valerie, Michel, Véronique, Tsai, Hsien-Chen, Valensi, Patricia, Spötl, Christoph, Starnini, Elisabetta, Zunino, Marta, Chien, Wei-Yi, Sung, Wen-Hui, Chien, Yu-Tang, Chang, Ping, Korty, Robert. , Nature Communications, DOI: 10.1038/s41467-023-37371-6
Retraction Note: Formation of giant iron oxide-copper-gold deposits by superimposed, episodic hydrothermal pulses
Communications Earth & Environment, Apr 2023 This is a preview of a remote PDF: https://www.nature.com/articles/s43247-023-00774-w.pdf Del Real, Irene, Reich, Martin, Simon, Adam C., Deditius, Artur, Barra, Fernando, Rodríguez-Mustafa, María A., Thompson, John F. H., Roberts, Malcolm P.. , Communications Earth & Environment, DOI: 10.1038/s43247-023-00774-w
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant - Journal of Computer-Aided Molecular Design
Abstract End-point free energy calculations as a powerful tool have been widely applied in protein–ligand and protein–protein interactions. It is often recognized that these end-point techniques serve as an option of intermediate accuracy and computational cost compared with more rigorous statistical mechanic models (e.g., alchemical transformation) and coarser molecular docking.
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: I. Standard procedure - Journal of Computer-Aided Molecular Design
Abstract Despite the massive application of end-point free energy methods in protein–ligand and protein–protein interactions, computational understandings about their performance in relatively simple and prototypical host–guest systems are limited. In this work, we present a comprehensive benchmark calculation with standard end-point free energy techniques in a recent host–guest dataset containing 13 host–guest pairs involving the carboxylated-pillar[6]arene host.
A major quantitative trait locus affecting resistance to Tilapia lake virus in farmed Nile tilapia (Oreochromis niloticus) - Heredity
Abstract Enhancing host resistance to infectious disease has received increasing attention in recent years as a major goal of farm animal breeding programs. Combining field data with genomic tools can provide opportunities to understand the genetic architecture of disease resistance, leading to new opportunities for disease control.
Metabolically healthy obesity: time for a change of heart? - Nature Reviews Endocrinology
Metabolically healthy obesity (MHO) describes the presence of obesity with limited or no features of poor metabolic health. MHO might be a transient state associated with long-term health complications. A recent study highlights that MHO is associated with an increased risk of heart failure. Obesity, in all forms, requires intervention. Refers to Commodore-Mensah, Y. et al.
The secularisation of St Francis of Assisi
In March 2013, immediately after his election as pope, Jorge Mario Bergoglio held a press conference at the Vatican during which he explained his reasons for choosing the papal name Francis. ‘During the election,’ he explained, ‘right away, thinking of the poor, I thought of St Francis of Assisi’ and then ‘of all the wars’. ‘Francis,’ he reflected: is also the man of peace. That is how the name came into my heart: Francis of Assisi.
the ghostly aether and the race to measure the speed of light
Title Lightspeed : the ghostly aether and the race to measure the speed of light Author(s) Spence, John C H Publication Oxford : Oxford University Press, 2019. Subject category Biography, Geography, History ISBN 9780198841968 (This book at Amazon) (print version, hardback) 9780191878084 (This book at Amazon) (electronic version) DOI ebook: 10.1093/oso/9780198841968.001.0001 - Purchase it for me! - This book on WorldCat Record created 2019-11-12, last modified 2019-11-12
Report on the Intraseasonal Allocation of MC Intosh Apples
Brand, John P. H.
Shrimp Alfredo Penne Pasta
Looking for one of your favorite recipes? You'll notice that Recipe Box is now called SAVES and your recipes are organized in COLLECTIONS. Plus, all of your private notes can now be found directly on the recipe page under the directions.
Standin’ on the Corner Park - Winslow, AZ
TAKE IT EASY at the Standin' On The Corner Park in Winslow, Arizona. Perfect place to stretch your legs on a long Interstate 40 drive. Jackson Browne once broke down in Winslow, Arizona...and the memory became a line in a song he was composing, but had not "finished". He showed Glenn Frey of the Eagles what he had so far. Later, Glenn offered to finish the song for him, Jackson said "Do it". The Eagles released it May 1, 1972 and it peaked at number 12 on Billboard Hot 100.
Contrasting Impacts of the South Pacific Split Jet and the Southern Annular Mode Modulation on Southern Ocean Circulation and Biogeochemistry
A recent hypothesis postulated that paleoclimate changes to the Southern Hemisphere westerlies were characterized by the modulation of the wintertime South Pacific Split Jet. We explore this hypothesis further through simulating changes to the ocean circulation from Split Jet modulation, contrasting them against changes associated with the wintertime Southern Annular Mode (SAM). Three responses distinguish the Split Jet from the SAM impact on ocean circulation.
Prominent mid-latitude circulation signature in High Asia's surface climate during monsoon
High Asia has experienced strong environmental changes in recent decades, as evident in records of glaciers, lakes, tree rings, and vegetation. The multi-scale understanding of the climatic drivers, however, is still incomplete. In particular, few systematic assessments have evaluated to what degree, if at all, the mid-latitude westerly circulation modifies local surface climates in the reach of the Indian Summer Monsoon.
Trump Embraces the Culture War
USA -(Ammoland.com)- To attend the Indianapolis Colts game where the number of the legendary Peyton Manning was to be retired, Vice President Mike Pence, a former governor of Indiana, flew back from Las Vegas. With him in the stadium was wife Karen. In honor of Manning, she wore a No. 18 jersey as “The Star Spangled Banner” began. The Pences stood, hands over hearts. A dozen San Francisco 49ers took a knee. When the national anthem ended, Pence walked out.
Forecasting Individual Headache Attacks Using Perceived Stress: Development of a Multivariable Prediction Model for Persons With Episodic Migraine
Many headache patients and physicians believe that precipitants of headache can be identified and avoided or managed to reduce the frequency of headache attacks. Of the numerous candidate triggers, perceived stress has received considerable attention for its association with the onset of headache in episodic and chronic headache sufferers. However, no evidence is available to support forecasting headache attacks within individuals using any of the candidate headache triggers.
Effects of canagliflozin on cardiovascular risk factors in patients with type 2 diabetes mellitus
Cardiovascular disease is the most common cause of morbidity and mortality among people with type 2 diabetes mellitus (T2DM). The main contributors to cardiovascular risk in T2DM are chronic hyperglycaemia, reduced insulin sensitivity, hypertension and dyslipidaemia. Other cardiovascular risk factors include obesity and visceral adiposity, increased arterial stiffness and renal dysfunction.
Blackwell, Rev. John H. - Greensboro News & Record: Obituaries
BROWN SUMMIT Rev. John H. Blackwell, 67, of Brown Summit, died Sunday, June 5, 2016, at Moses Cone Memorial Hospital in Greensboro, NC. He was the son of the late Clayton Blackwell and Annie Pickard Blackwell Swann and stepson of Oscar Swann, born June 1, 1949 in Caswell County, NC. He believed in serving in the local church. He served as a deacon, trustee, Sunday school teacher, and Vacation Bible School coordinator at Jones Crossroad Missionary Baptist Church.
Marielle S.'s review of Brothers III Lounge
The first time I ever went to this neighborhood dive, the bartender told me a long involved story about his lost love who only had one arm and mean mama. C'mon how are you EVER gonna top that? The bartenders aren't quite as colorful in my experience in our post-K landscape but the bar remains the same. Cheap drinks, random person passed out on the bar, a cross section of humanity wandering in and out. Good times.
Marielle S.'s review of Tennou Sushi Bar
Q: How is this business handling reopening? What safety measures are they taking? Are they offering sit-down dining? Q: How is this business operating during COVID-19? Are they offering takeout, delivery, or both? Anything else to note about them right now? Your trust is our top concern, so businesses can't pay to alter or remove their reviews. Learn more. Search within reviews Search within reviews 1 star rating Eek! Methinks not. 2 star rating Meh. I've experienced better. 3 star rating A-OK.
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