Alchemical and structural distribution based representation for improved QML

We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state properties. The representation is based on scaled distribution functions explicitly accounting for elemental and structural degrees of freedom. Resulting QML models afford very favorable learning curves for properties of out-of-sample systems including organic molecules, non-covalently bonded protein side-chains, (H$_2$O)$_{40}$-clusters, as well as diverse crystals. The elemental components help to lower the learning curves, and, through interpolation across the periodic table, even enable "alchemical extrapolation" to covalent bonding between elements not part of training, as evinced for single, double, and triple bonds among main-group elements

Analisis isi situs Kiblat.Net dan Voa-Islam.Com: studi radikalitas paham keagamaan melalui indeks radikal

Dalam konstelasi politik di Indonesia, masalah radikalisme Islam semakin membesar karena pendukungnya juga semakin meningkat. Akan tetapi, gerakan-gerakan radikal ini kadang berbeda pandangan serta tujuan sehingga tidak memiliki pola yang seragam. Ada yang berpendapat sekadar memperjuangkan implementasi syariat Islam tanpa keharusan mendirikan negara Islam, namun ada pula yang memperjuangkan berdirinya negara Islam Indonesia. Secara garis besar gerakan radikalisme disebabkan oleh faktor ideologi dan faktor non-ideologi. Ada sejumlah instrumen ilmiah dalam memahami karakteristik dan tipikal radikal yang diperkenalkan oleh para ahli. Misalnya Multiscale Modelling of Radical and Counter-Radical Islamic Organization, model multi skala tentang radikalitas dan perlawanan terhadap radikalitas yang dilakukan oleh organisasi islam yang didasarkan pada kriteria yang tepat dan bersifat obyektif. Empat dimensi yang akan menjadi content skala itu diantaranya: Dimensi Epistemologi (Epistemology), Dimensi Pengembangan Sikap Toleransi Keberagamaan (Religious Diversity Tolerance), Perubahan Orientasi (Change Orientation) dan Ideologi Kekerasan (Violence Ideology). Media online adalah media massa yang tersaji secara online di situs web (website) internet. Kehadiran media online membuat beragam macam informasi atau berita yang disebarkan menjadi lebih cepat dan dapat diakses kapan pun dan dimana pun oleh masyarakat dengan koneksi internet. Sejak kemajuan teknologi, perkembangan komunikasi mengalami banyak perubahan. Perubahan informasi tersebut dikhawatirkan akan membawa dampak bagi masyarakat. Hal tersebut menjadi hal yang penting untuk diperhatikan, lebih khusus saat ini negara Indonesia sedang rentan akan konten-konten negatif seperti ujaran kebencian, fitnah, provokasi, SARA, penghinaan simbol negara, phising hingga malware. Fenomena yang saat ini terjadi adalah meningkatnya semangat keagamaan di berbagai dunia. Ada banyak bahkan ratusan situs Islam yang telah diblokir oleh pihak pemerintah. Hal tersebut dilakukan sebab sejumlah situs web Islam diindikasikan adanya konten-konten negatif hingga phising dan malware yang berpotensi menimbulkan sentimen di kehidupan bermasyarakat. Akan tetapi yang lebih penting adalah esensi atau tujuan pemerintah yang ingin membendung upaya persebaran paham radikalisme di Indonesia yaitu mencegah kecenderungan situs yang rawan disusupi oleh tujuan beberapa kelompok kepentingan yang ingin melancarkan tujuan dasarnya yakni menjadikan Indonesia sebagai lahan perang kepentingan

Analisa Kepuasan Konsumen Di Restaurant “X” Di Surabaya

Penelitian ini ditunjukan untuk menganalisa tingkat kesenjangan antara harapan dari konsumen terhadap Kenyataan yang diterima oleh konsumen dan mengukur tingkat kepuasan konsumen di Restoran “X” dengan menggunakan atribut DINESERV. Penelitian ini menggunakan Importance Performance Analysis(IPA). Hasil dari penelitian ini adalah kesenjangan antara harapan dan Kenyataan yang diukur menggunakan atribut DINESERV adalah Kenyataan yang diterima oleh konsumen sangat tidak sesuai dengan harapan konsumen dan konsumen sangat tidak puas terutama dengan atribut Convenience Restoran yaitu Jarak dari Restoran “X” di Surabay

Drug Metabolism in Early Stage Drug Discovery and Drug Development

Drug metabolism is an essential element in drug discovery and development process by interacting with multiple disciplines, including medicinal chemistry, pharmacology, preclinical development, clinical development, safety assessment and regulatory affairs. Although the methodologies in this area have been being developed and applied for decades, improvement of the efficiency of the method in drug discovery program is still needed. In this thesis, a novel in vitro method to detect the liver enzymes derived active metabolites against Mycobacterial tuberculosis was developed. As the primary pathway of the drug clearance, hepatic metabolism changes the active form of the drug into a more polar structure for the further elimination. This metabolism has also been utilized to design pro-drug which is not active but can be converted to the active form through this process. This in vitro assay will identify the TB-active metabolites which have better metabolic, pharmacokinetic and safety profiles. Besides, the drug-drug interactions was explored with four commonly used tyrosine kinease inhibitors, including axitinib, imatinib, lapatinib and vandetinib in terms of their inhibition of the glucuronidation activities of UGT enzymes. The coadministered drugs which are cleared through glucuronidation will be affected with increased AUC and may cause adverse effects. The mechanism of drug-drug interactions between (S)-warfarin and noscapine was also investigated. It was found that the inhibition of 7-hydroxylation of (S)-warfarin occurs through mechanism-based inactivation. The methylenedioxyphenyl structure of noscapine is oxidized by CYP2C9 to form the active species carbene, which then chelates to the heme of CYP2C9 and inactives its activity. This inactivation activity of noscapine was also studied in CYP2C9 variant isoforms, including CYP2C9*1, *2, and *3. With the amino acid mutations, the inactivation differs in these isoforms, which affected the clearance of (S)-warfarin at different levels. Due to the effects on the clearance of (S)-warfarin, the dose adjustment factor of (S)-warfarin for different CYP2C9 variant carriers was calculated in order to avoid the adverse effects of bleeding

Supplementary document for Bifurcation of bound states in the continuum in periodic structures - 6753838.pdf

Details for the proo

Aggregation- and Leaching-Resistant, Reusable, and Multifunctional Pd@CeO₂ as a Robust Nanocatalyst Achieved by a Hollow Core–Shell Strategy

To develop various strategies to prevent the aggregation, sintering, or leaching of noble metal nanoparticles (NPs) represents a crucial issue for efficient synthesis and utilization of supported noble metal NPs with highly active and stable catalytic performance. Here, we report a facile synthesis approach to obtain a Pd@hCeO₂ hollow core–shell nanocomposite that is composed of tiny Pd nanoparticles cores encapsulated within CeO₂ hollow shells. The core–shell strategy efficiently prevents the aggregation of Pd NPs in the high temperature calcination process and the leaching of Pd NPs for the catalytic reaction in a liquid phase. This anti-aggregation and anti-leaching behavior is not able to be achieved for traditional supported Pd/CeO₂ catalyst. Such a Pd@hCeO₂ composite can serve as an efficient multifunctional nanocatalyst in both heterogeneous thermocatalytic and photocatalytic selective reduction of aromatic nitro compounds in water under ambient conditions. Each component, namely Pd metal core or semiconductor CeO₂ shell, makes a necessary but totally dissimilar reactive contribution to achieving the same end product during these two different catalytic processes. Importantly, Pd@hCeO₂ exhibits an excellent reusable and much higher catalytic performance than supported Pd/CeO₂. This work provides a generic concept example on inhibiting aggregation of noble metal NPs during high temperature calcination and leaching of noble metal nanoparticles into solution via a hollow core–shell strategy and, more significantly, on sufficiently harnessing the specific metal core or semiconductor shell function integrated in a core–shell nanoarchitecture toward a multifunctional catalytic use in both thermocatalytic and photocatalytic selective green transformation in water

Additional file 1 of The relationship between the level of NMLR on admission and the prognosis of patients after cardiopulmonary resuscitation: a retrospective observational study

Additional file 1: Distribution of NMLR and the cutoff values

sj-docx-1-qjp-10.1177_17470218231198500 – Supplemental material for Automatic phonological access among bilinguals with cross-script languages

Supplemental material, sj-docx-1-qjp-10.1177_17470218231198500 for Automatic phonological access among bilinguals with cross-script languages by Nan Zhang, Jinglei Ren, Min Wang and Nan Jiang in Quarterly Journal of Experimental Psychology</p

Sample sizes and percentages of stunting across overweight/underweight status among children in rural China, the CHNS 1991–2009.

<p>Sample sizes and percentages of stunting across overweight/underweight status among children in rural China, the CHNS 1991–2009.</p

Development of Vacuum Residue Hydrodesulphurization–​Hydrocracking Models and Their Integration with Refinery Hydrogen Networks

In recent years, there has been an increase in vacuum residue hydroprocessing due to the decrease in fuel oil demand and an increase in distillate demand. This work characterizes vacuum residue hydrodesulphurization and hydrocracking processes and their integration with hydrogen networks to evaluate holistic interactions between hydrogen consumers and the hydrogen distribution system. Conversion models for sulfur, conradson carbon residue, asphaltenes, and vacuum residue have been developed based on the feed quality, catalyst properties, and process operating conditions. A five-lump yield model is derived incorporating a feedstock characteristic index and true boiling points. The results of the proposed model show reasonable accuracy with experimental data [Yang et al. <i>J. Fuel Chem. Technol. (Beijing, China)</i> <b>1998</b>, <i>5</i>]. A simultaneous optimization of hydrogen consumer models and the hydrogen network model is executed using the CONOPT solver in the General Algebraic Modeling System environment. Sensitivity analysis is carried out on the integrated framework to demonstrate the influence of varying operating conditions on product yields. As expected, the outcomes validate attainable trends in the industry