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A flexible and scalable scheme for mixing computed formation energies from different levels of theory

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npj Computational Materials 2022年第1期8卷 1857-1867页

作者： Ryan S.Kingsbury Andrew S.rosen Ayush S.Gupta Jason M.Munro Shyue Ping Ong Anubhav Jain Shyam Dwaraknath Matthew K.Horton Kristin A.Persson Department of Materials Science and Engineering University of California BerkeleyBerkeleyCA94720USA Energy Technologies Area Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Materials Science Division Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Miller Institute for Basic Research in Science University of CaliforniaBerkeleyCA94720USA University of California San Diego La JollaCA92093USA Molecular Foundry Lawrence Berkeley National LaboratoryBerkeleyCA94720USA

Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory(DFT),which now contain millions of calculations at the generalized gradient approximation(GGA)level of *** is now feasible to carry out high-throughput calculations using more accurate methods,such as meta-GGA DFT;however recomputing an entire database with a higher-fidelity method would not effectively leverage the enormous investment of computational resources embodied in existing(GGA)***,we propose here a general procedure by which higher-fidelity,low-coverage calculations(e.g.,meta-GGA calculations for selected chemical systems)can be combined with lower-fidelity,high-coverage calculations(e.g.,an existing database of GGA calculations)in a robust and scalable *** then use legacy PBE(+U)GGA calculations and new r2SCAN meta-GGA calculations from the Materials Project database to demonstrate that our scheme improves solid and aqueous phase stability predictions,and discuss practical considerations for its implementation.

关键词： theory scheme theory

METHOD FOR ADAPTIVE ON-LINE DATA FUSION IN MULTI-CHANNEL AUTOMATIC SPEECH RECOGNITION SYSTEMS

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METHOD FOR ADAPTIVE ON-LINE DATA FUSION IN MULTI-CHANNEL AUT...

High-throughput predictions of metal-organic framework electronic properties:theoretical challenges,graph neural networks,and data exploration

2002年第6届信号处理国际会议

作者： rosen Ivanov M. Momchedjikov Technical University of Gabrovo dep."Computer Systems and Technologies Gabrovo 5300 BULGARIA Teehnical University of Sofia dep."Radiocommunications" Sofia BULGARIA

In this paper describes a method for adaptive, parameter-independent, on-line channels’ weight estimation, based on entropy in the output probabilities from ANN classifiers, rather than the noise level or SNR estimation. A recursive formula for channel combination calculation, based on approximation of all possible channels combination, is deduced. The proposed method has been used to develop multi-channel distributed speech recognition (DSR) system. From experiments a conclusion can be drawn that the use of proposed method result in absolute system accuracy improvement of 12.4% in comparison with the base one-channel DSR system from ETSI Aurora Project.

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npj Computational Materials 2022年第1期8卷 1053-1062页

作者： Andrew S.rosen Victor Fung Patrick Huck Cody T.O’Donnell Matthew K.Horton Donald G.Truhlar Kristin A.Persson Justin M.Notestein Randall Q.Snurr Department of Materials Science and Engineering University of CaliforniaBerkeleyCA94720USA Miller Institute for Basic Research in Science University of CaliforniaBerkeleyBerkeleyCA94720USA Materials Science Division Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Department of Chemical and Biological Engineering Northwestern UniversityEvanstonIL60208USA Center for Nanophase Materials Sciences Oak Ridge National LaboratoryOak RidgeTN37831USA Energy Technologies Area Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Department of Chemistry Chemical Theory Centerand Minnesota Supercomputing InstituteUniversity of MinnesotaMinneapolisMN55455USA Molecular Foundry Lawrence Berkeley National LaboratoryBerkeleyCA94720USA

With the goal of accelerating the design and discovery of metal–organic frameworks(MOFs)for electronic,optoelectronic,and energy storage applications,we present a dataset of predicted electronic structure properties for thousands of MOFs carried out using multiple density functional *** to more accurate hybrid functionals,we find that the widely used PBE generalized gradient approximation(GGA)functional severely underpredicts MOF band gaps in a largely systematic manner for semi-conductors and insulators without magnetic ***,an even larger and less predictable disparity in the band gap prediction is present for MOFs with open-shell 3d transition metal *** regards to partial atomic charges,we find that different density functional approximations predict similar charges overall,although hybrid functionals tend to shift electron density away from the metal centers and onto the ligand environments compared to the GGA point of *** more significant differences in partial atomic charges are observed when comparing different charge partitioning *** conclude by using the dataset of computed MOF properties to train machine-learning models that can rapidly predict MOF band gaps for all four density functional approximations considered in this work,paving the way for future high-throughput screening *** encourage exploration and reuse of the theoretical calculations presented in this work,the curated data is made publicly available via an interactive and user-friendly web application on the Materials Project.

关键词： charges electronic centers

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平面上的拓扑中值定理

数学译林 1992年第2期11卷 175-178页

作者： rosen.,I 黄华乐

Development of 3-actoxymethoxycarbonyl-2,2,5,5-tetramethyl-1-pyrrolidinyloxyl as an electron paramagnetic resonance imaging reagent for in vivo mapping brain oxygen distribution and infarction in ischemic brain

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生物物理学报 2009年第S1期25卷 101-101页

作者： Gerald M.rosen Department of Pharmaceutical Sciences School of Pharmacy University of Maryland

Measurement of oxygen concentration and distribution in brain is essential to understanding the pathophysiology of stroke. Although brain oxygen level is critical for brain tissue survival,

关键词： Development of 3-actoxymethoxycarbonyl-2,2,5,5-tetramethyl-1-pyrrolidinyloxyl as an electron paramagnetic resonance imaging reagent for in vivo mapping brain oxygen distribution and infarction in ischemic brain

Cervical Characterization with Tactile-Ultrasound Probe

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Open Journal of Obstetrics and Gynecology 2020年第1期10卷 85-99页

作者： Vladimir Egorov Todd rosen Heather van Raalte Viktors Kurtenoks Advanced Tactile Imaging Trenton NJ USA. Department of Obstetrics Rutgers Robert Wood Johnson Medical School New Brunswick NJ USA. Princeton Urogynecology Princeton NJ USA.

Background: Premature cervical softening and shortening may be considered an early mechanical failure that predisposes to preterm birth. Preliminary clinical studies demonstrate that cervical elastography may be able to quantify this phenomenon and predict spontaneous preterm delivery. Objective: To explore a new approach for cervix elasticity and length measurements with tactile-ultrasound probe. Methods: Cervix probe has tactile array and ultrasound transducer designed to apply controllable load to cervix and acquire stress-strain data for calculation of cervical elasticity (Young’s modulus) and cervical length for four cervix sectors. Average values, standard deviations, intraclass correlation coefficients and the 95% limits of agreement (Bland-Altman plots) were estimated. Results: Ten non-pregnant and ten pregnant women were examined with the probe. The study with non-pregnant women demonstrated a reliable acquisition of the tactile signals. The ultrasound signals had a prolonged appearance;identification of the internal os of the cervix in these signals was not reliable. The study with pregnant women with the gestational age of 25.4 ± 2.3 weeks demonstrated reliable data acquisition with real-time visualization of the ultrasound signals. Average values for cervical elasticity and standard deviations of 19.7 ± 15.4 kPa and length of 30.7 ± 6.6 mm were calculated based on two measurements per 4 sectors. Measurement repeatability calculated as intraclass correlation coefficients between two measurements at the same cervix sector on pregnant women was found to be 0.97 for cervical elasticity and 0.93 for the cervical length. The 95% limits of agreement of 1) cervical elasticity were from ?22.4% to +14.9%, and 2) cervical length from ?13.3% to +16.5%. Conclusions: This study demonstrated clinically acceptable measurement performance and reproducibility. The availability of stress-strain data allowed the computation of cervical elasticity and length. This approach h

关键词： Cervical Elasticity Cervical Length Tactile Ultrasound Elastography Premature Cervical Softening Spontaneous Preterm Delivery

Ⅰ.8 CAN QUANTUM-MECHANICAL DESCRIPTION OF PHYSICAL REALITY BE CONSIDERED COMPLETE?

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Ⅰ.8 CAN QUANTUM-MECHANICAL DESCRIPTION OF PHYSICAL REALITY ...

Photometric analysis of absorbable barbed suture for periareolar closure in mastopexy

CCAST“量子纠缠态与量子信息”研讨会

作者： ALBERT EINSTEIN BORIS PODOLSKY NATHAN rosen

＜正＞ In a complete theory there is an element corresponding to each element of reality. A sufficient condition for the reality of a physical quantity is the possibility of predicting it with certainty, without disturbing the system. In quantum mechanics in the case of two physical quantities described by non-commuting operators, the knowledge of one precludes the knowledge of the other. Then either （1） the description of reality given by the wave function in quantum mechanics is not complete or （2） these two quantities cannot have simultaneous reality. Consideration of the problem of making predictions concerning a system on the basis of measurements made on another system that had previously interacted with it leads to the result that if （1） is false then （2） is also false. One is thus led to conclude that the description of reality as given by a wave function is not complete.

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Plastic and Aesthetic Research 2016年第1期3卷 296-301页

作者： Allen D.rosen Alanna M.Guzman Teresa Hartman Department of Plastic Surgery University HospitalNewarkNJ 07103USA Department of General Surgery University of Puerto RicoSan JuanPR 00936USA The Plastic Surgery Group MontclairNJ 07042USA

Aim:The primary author previously described his technique for periareolar closure in mastopexy using a pinwheel interlocking purse string with absorbable barbed suture and now reports the results of a retrospective photometric analysis comparing this technique with the same closure using Gortex®*** study is designed to compare the degree of areolar widening and safety profile of using absorbable barbed sutures for periareolar closure versus permanent smooth ***:A retrospective chart review was conducted of all patients whose periareolar closures were performed using an interlocking purse-string technique over a 10-year *** patients undergoing circumvertical mastopexy were *** had photometric evaluation and follow-up performed within 6-24 ***:In total,20 patients(40 areolas),which were closed with absorbable barbed suture,were analyzed *** this suture group,areola size increased a mean of 4.9%from baseline,and no complications(0%)were *** compared favorably with previously reported complication rates using permanent sutures and with a series of cases presented herein in which permanent smooth suture was used for purse string *** degree to which absorbable barbed suture controls areolar spread was shown to be significantly better than those where permanent smooth purse string techniques were ***:Circumvertical mastopexy closures using absorbable barbed suture was shown to be safe and effective and compared favorably to older techniques using permanent smooth suture for similar *** paper lends support to the safety of using absorbable barbed suture in circumareolar closures to limit areolar spread.

关键词： Mastopexy periareolar absorbable barbed suture QuillTM suture purse-string circumvertical permanent expanded polytetrafluoroethylene suture GORE-TEX®suture breast lift

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離散數學及其應用