gebhart/patrepeval huggingface dataset:
Nested-Batch-Mode Learning and Stochastic Optimization with An Application to Sequential MultiStage Testing in Materials Science (2015)

We consider the nested-batch decision problem where we need to make a first stage choice (e.g., the size of a nanoparticle), after which we then need to run a series of experiments in batches selecting several second stage choices (e.g., testing different densities of the nanoparticle). Since these experiments are time consuming and expensive, we propose to estimate the value of information from the choice of the first stage decision (the size), to help guide the scientist in the selection of the next batch of experiments to run. The batch experiments are designed assuming that we maximize the value of information for an entire batch. The value of information, known as the knowledge gradient, requires calculating the expected maximum of a function. Since the calculation of the expected maximum is computationally intractable, we propose a Monte Carlo--based approach to address this hurdle in the context of both the batch and nested-batch problems. We empirically demonstrate the effectiveness of our approach on the material design problem of maximizing output current of a photoactive device, where it is competitive with a fully sequential optimal learning strategy and significantly outperforms pure exploration, pure exploitation, and $\epsilon$-greedy strategies with regard to the opportunity cost metric.
A Mumford-Shah Functional based Variational Model with Contour, Shape, and Probability Prior information for Prostate Segmentation (2016)

Abstract:\n\t\t\t\t Inter patient shape, size and intensity variations of the prostate in transrectal ultrasound (TRUS) images challenge automatic segmentation of the prostate. In this paper we propose a variational model driven by Mumford-Shah (MS) functional for segmenting the prostate. Parametric representation of the implicit curve is derived from principal component analysis (PCA) of the signed distance representation of the labeled training data to impose shape prior. Posterior probability of the prostate region determined from random forest classification facilitates initialization and propagation of our model in a MS energy minimization framework. The proposed method achieves mean Dice similarity coefficient (DSC) value of 0.97±0.01, with a mean Hausdorff distance (HD) value of 1.73±0.24 mm when validated with 24 images from 6 datasets in a leave-one-patient-out validation framework. The model achieves statistically significant t-test p-value&lt;;0.0001 in mean DSC and mean HD values compared to traditional statistical models of shape and appearance
Anthropometrics of neonates born to mothers with diabetes in pregnancy in the Northern Territory (2015)

Type 2 diabetes (T2DM) is increasing in prevalence in Indigenous Australian children and adolescents. High rates of diabetes in pregnancy (DIP) in Indigenous Australians increases the risk of diabetes for the next generation. DIP is associated with neonatal adiposity, which correlates with long-term risk of obesity and diabetes. Indigenous Australians have high rates of low birth weight and increasingly, large for gestational age associated with DIP.

The aims are: 1. To evaluate adiposity in babies born to Indigenous mothers and those of European background with DIP in the Northern Territory; 2. To evaluate the relationship between maternal factors and neonatal birth weight and body composition.

Thus far 266 mothers and neonates from the PANDORA cohort (Pregnancy and Neonatal Outcomes in Remote Australia) have been assessed. Neonatal anthropometrics were performed on all neonates, including skin fold measures. Calculations of fat mass were made using a validated equation (fat mass=0.39055(birth weight)+0.0453(flank skinfold)-0.03237(length)+0.54657).

Significant differences were found in maternal characteristics between Indigenous and European background participants, including diabetes type (T2DM 14.7% vs 1.1%, p<0.001), smoking in pregnancy (26.5% vs 9.1%, p<0.001) and location of residence (regional/remote 41.4%vs 9.8% p<0.001). Gestational age at birth was significantly different (38.2 vs 39 weeks p<0.001), however birth weight was not significantly different (3380 vs 3428g). Indigenous neonates had greater subscapular (4.69 vs 4.20mm, p=0.003) triceps (4.75 vs 4.22mm, p=0.004) and flank skin folds (4.08 vs 3.60mm, p=0.006). This difference remained significant for the flank skin fold only, after adjustment for diabetes type and maternal body mass index (BMI). There was no significant difference in calculated fat mass. On regression analysis, maternal BMI, smoking, nulliparity and T2DM were each independently associated with birth-weight z-score.

Recruitment to PANDORA is ongoing. Preliminary data reveals higher skin fold measures, indicative of adiposity, in Indigenous neonates. There was no significant difference in fat mass. Smoking, BMI, nulliparity and T2DM were independently associated with birth-weight z-score, ethnicity was not independently associated.
Integrated skin sensitization assessment based on OECD methods (I): Deriving a point of departure for risk assessment_suppl2 (2022)

Three guidelines covering key events in the skin sensitization adverse outcome pathway are endorsed by the Organisation for Economic Co-operation and Development (OECD). A recent guideline covers defined approaches (DA) to combine data from these tests for regulatory (sub)classification. The guideline methods provide continuous data that could characterize the sensitization potency on a more granular scale beyond (sub)classifications. We assembled a comprehensive database of in vitro and in vivo results from OECD guideline tests. Building on a previous approach using regression models, we provide quantitative models using input data from the kinetic direct peptide reactivity assay (kDPRA), the KeratinoSens™ (KS) assay, and the human cell line activation test (h-CLAT) to calculate a point of departure (PoD) in the form of a predicted local lymph node assay (LLNA) EC3 value for use in risk assessment. Predictive models include results from either two or all three assays. Detailed analysis versus in vivo data estimates redundancy between different tests and helps guide model selection. All models were tested on a set of case studies selected for their availability of multiple LLNA reference data in the OECD database. The predicted PoDs were within or close to the range of the variation of the historical LLNA data for most of these cases studies, and overall, the models predicted the in vivo value with a median fold-misprediction factor of around 2.5. The robustness of the models was characterized by comparing a comprehensive historical database versus the curated dataset provided by the OECD working group on DA.
Raman studies of orientational glassy phase: the 1-cyanoadamantane glassy crystal phase (1986)

The authors report low-frequency Raman measurements on the plastic phase, metastable supercooled phase and glassy phase of 1-cyanoadamantane. The main feature is the change of the shape of the Raman spectra below Tg. Comparison with coherent neutron scattering suggests the existence of ordered clusters in the quenched matrix of the glassy phase.
44.4: Invited Paper : A Novel Stereo Display that Presents Nearly Correct Focus Cues (2010)

Abstract Stereoscopic displays can produce perceptual distortions, performance decrements, and fatigue/discomfort because of conflicts between the presented binocular disparities and focus cues (blur and accommodation). We have developed a display that circumvents this problem. It uses a fast switchable lens synchronized to the display such that focus cues are nearly correct. We describe its use in an experiment on visual discomfort and fatigue.
Mesoporous Zeolite as a New Class of Catalyst for Controlled Polymerization of Lactones (1998)

Polymerization of lactones such as δ-valerolactone (VL) and ε-caprolactone (CL) with protic compounds proceeded in the presence of an aluminosilicate mesoporous zeolite Al−MCM-41 (pore diameter of 27 Å, surface area = 1010 m2 g-1, and Si/Al = 17), to give polyesters with a narrow molecular weight distribution. A sequential two-stage polymerization of VL and CL with Al−MCM-41/butanol gave a block copolymer. NMR and GPC studies showed that the produced polymer carries a terminal group originating from the protic compound. In contrast with Al−MCM-41, pure silicate MCM-41, an MCM-41 with masked SiOH functionalities, and a “microporous” aluminosilicate with much narrower pores (zeolite-Y; pore diameter = 8 Å) were not effective for the polymerization under similar conditions. Infrared spectroscopy of an inclusion adduct of Al−MCM-41 with VL suggested a possible interaction of the monomer onto the aluminosilicate surface. Al−MCM-41, isolated from the polymerization mixture, could be used again for the polymerization.
Correlation of regional cerebral blood flow equivalents measured by single photon emission computerized tomography with P300 latency and eye movement abnormality in schizophrenia (1994)

Single photon emission tomography with the intravenous blood flow marker 99m Tc‐exametazime was carried out in 14 acutely ill drug‐free schizophrenic patients from whom P300 event‐related potential, smooth eye pursuit eye tracking and verbal fluency were measured within a few days of scanning. Smooth pursuit eye movement abnormality correlated significantly with abnormal tracer uptake in superior pre‐frontal cortex on the right and left and inferior pre‐frontal cortex on the left. Abnormal eye movement was also associated with higher tracer uptake in left anterior cingulate and left posterior cingulate. P300 latency was significantly correlated with higher tracer uptake in left superior pre‐frontal and left parietal regions. Verbal fluency performance was negatively correlated with tracer uptake in left frontal region. Eye tracking abnormality in schizophrenia is associated with bilateral frontal lobe disturbance and P300 latency increase with left‐sided frontal and temporoparietal dysfunction. There was, however, a significant inverse relation between eye tracking abnormalities and abnormal perfusion in the left anterior cingulate region.
Chromosome-length genome assembly and structural variations of the primal Basenji dog ( Canis lupus familiaris ) genome (2020)

Abstract Background Basenjis are considered an ancient dog breed of central African origins that still live and hunt with tribesmen in the African Congo. Nicknamed the barkless dog, Basenjis possess unique phylogeny, geographical origins and traits, making their genome structure of great interest. The increasing number of available canid reference genomes allows us to examine the impact the choice of reference genome makes with regard to reference genome quality and breed relatedness. Results Here, we report two high quality de novo Basenji genome assemblies: a female, China (CanFam_Bas), and a male, Wags. We conduct pairwise comparisons and report structural variations between assembled genomes of three dog breeds: Basenji (CanFam_Bas), Boxer (CanFam3.1) and German Shepherd Dog (GSD) (CanFam_GSD). CanFam_Bas is superior to CanFam3.1 in terms of genome contiguity and comparable overall to the high quality CanFam_GSD assembly. By aligning short read data from 58 representative dog breeds to three reference genomes, we demonstrate how the choice of reference genome significantly impacts both read mapping and variant detection. Conclusions The growing number of high-quality canid reference genomes means the choice of reference genome is an increasingly critical decision in subsequent canid variant analyses. The basal position of the Basenji makes it suitable for variant analysis for targeted applications of specific dog breeds. However, we believe more comprehensive analyses across the entire family of canids is more suited to a pangenome approach. Collectively this work highlights the importance the choice of reference genome makes in all variation studies.
A Sensor System to Monitor the Early-Stage Corrosion of A36 Carbon Steel (2014)

An innovative sensor containing A36 carbon steel was explored for corrosion monitoring. After being soaked in an aerated 0.2 M NaCl solution, the sensor's normalized electrical resistance (R/R 0 ) decreased continuously with the extent of corrosion from 1 to 0.64. Meanwhile, the sensor's normalized capacitance (C/C 0 ) increased continuously from 1.0 to 1.42. The sensors can be attached to a structure to be monitored via a wired or wireless network connection for automatic data acquisition, processing, storage and evaluation.
Valorization of Eucalyptus, Giant Reed Arundo, Fiber Sorghum, and Sugarcane Bagasse via Fast Pyrolysis and Subsequent Bio-Oil Gasification (2022)

Fast pyrolysis of giant reed Arundo (<i>Arundo donax</i>), fiber sorghum (<i>Sorghum bicolor L.</i>Moench), eucalyptus (<i>Eucalyptus</i> spp.), and sugarcane bagasse (<i>Saccharum officinarum</i>) was studied in bench-scale bubbling fluidized bed reactor. Product yields were determined, and detailed physicochemical characterization for produced fast pyrolysis bio-oils (FPBOs) was carried out. The highest organic liquid yield (dry basis) was observed with sugarcane bagasse (59-62 wt %), followed by eucalyptus (49-53 wt %), giant reed Arundo (39 wt %), and fiber sorghum (34-42 wt %). After the pyrolysis experiments, produced FPBOs were gasified in an oxygen-blown autothermal catalytic reforming system for the produced synthesis gas. The gasifier consists of a partial oxidation zone where the FPBO is gasified, and the raw syngas is then reformed over a fixed bed steam-reforming catalyst in the reforming zone. The gas production (∼1.7 Nm<sup>3</sup>/kg FPBO) and composition (H<sub>2</sub> ∼ 50 vol %, CO 20-25 vol %, and CO<sub>2</sub> 25-30 vol %) were similar for all FPBOs tested. These results show that the combination of fast pyrolysis with subsequent gasification provides a technically feasible and feedstock flexible solution for the production of synthesis gas.
Effect of electrodes on the ferroelectric properties of pulsed-laser ablation-deposited PbZrXTi1-xO3thin film capacitors (1994)

Abstract PbZrXTi1-xO3 (PZT) thin films have been deposited on a variety of electrode and substrate materials using pulsed-laser ablation-deposition (PLAD). Growth of PZT films on epitaxial (100)Pt/MgO, fiber-textured (111)Pt/Ti/SiO2/Si, epitaxial (110)RuO2/MgO2 or polycrystalline RuO2/SiO2/Si resulted in mixtures of perovskite and pyrochlore phases. Under identical growth conditions, films deposited on epitaxial (001)YBa2Cu3O7−δ/MgO and (100)La0.5CoO3/MgO, or polycrystalline La0.5Sr0.5CoO3/MgO/Si, contain only the ferroelectric, perovskite phase. The YBa2Cu3O7–δ (YBCO) and La0.5Sr0.5CoO3 (LSC) surfaces stabilize the nucleation of the ferroelectric phase under the PLAD growth conditions. Capacitors with sputter-deposited Pt top electrodes all show significant polarization fatigue by 108 switching cycles, although the (001) PZT films on (100)LSC/MgO and (001)YBCO/MgO show the least degradation. By using PLAD to deposit both top and bottom (100) LSC electrodes, we have obtained LSC/PZT/LSC capacitors on (100) MgO with no observable fatigue after 3×1010 switching cycles. These results indicate that the LSC/PZT/LSC capacitor structure has promise for use in ferroelectric nonvolatile memory devices.
Cationic Hafnium Alkyl Complexes that Are Stable toward β-Hydride Elimination below 10 °C and Active as Initiators for the Living Polymerization of 1-Hexene (2001)

ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTCationic Hafnium Alkyl Complexes that Are Stable toward β-Hydride Elimination below 10 °C and Active as Initiators for the Living Polymerization of 1-HexeneParisa Mehrkhodavandi and Richard R. SchrockView Author Information Department of Chemistry Massachusetts Institute of Technology 77 Massachusetts Avenue Cambridge, Massachusetts 02139 Cite this: J. Am. Chem. Soc. 2001, 123, 43, 10746–10747Publication Date (Web):October 3, 2001Publication History Received11 June 2001Published online3 October 2001Published inissue 31 October 2001https://pubs.acs.org/doi/10.1021/ja0114198https://doi.org/10.1021/ja0114198rapid-communicationACS PublicationsCopyright © 2001 American Chemical SocietyRequest reuse permissionsArticle Views590Altmetric-Citations73LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-AlertscloseSupporting Info (1)»Supporting Information Supporting Information SUBJECTS:Alkyls,Carbene compounds,Carbon,Hydrocarbons,Resonance structures Get e-Alerts
Tribromoacetyl Bromide (2001)

[10588-31-5] C2Br4O (MW 359.64) InChI = 1S/C2Br4O/c3-1(7)2(4,5)6 InChIKey = VFDMCQVWSAENIU-UHFFFAOYSA-N (tribromoacetylating agent for amines and alcohols;1 precursor for the synthesis of dibromoketene2) Physical Data: bp 86 °C/11 mmHg; d 2.810 g cm−3. Solubility: sol ether, benzene, toluene. Form Supplied in: not commercially available. Preparative Method: prepared by the action of Phosphorus(III) Bromide on tribromoacetic acid.1, 2 Purification: can be purified by vacuum distillation. Handling, Storage, and Precautions: moderately stable at room temperature; should be freshly distilled prior to use. Light-sensitive; should be used and stored with the rigorous exclusion of light.
Mathematical foundations of the time reversal mirror (2002)

In the present paper a mathematical analysis of the “time reversal mirror” (cf. [4,9,10]) is given. As a first step of a more detailed program, the emphasis is put on phenomena which are described by the genuine acoustic equation with Dirichlet or “impedance” boundary conditions. An ideal situation is first considered then relation between the question of the local decay of energy and the accuracy of the method are exploited. The positive effect of the ergodicity is explained and eventually comparison with control theory approach is considered.
Adaptive beam profile control using a simulated annealing algorithm (2005)

We present a programmable beam-shaping method based on the combination of a deformable mirror membrane mirror and a simulated annealing algorithm. The algorithm iteratively adjusts the control voltages of 37 independent electrodes to reduce the variance between the chosen shape and the actual beam shape. The experimental results show that the system is capable of adaptively creating, on demand, Gaussian and super-Gaussian beam profiles that closely match the desired target parameters.
Reactivity of the HSi (1 1 1) surface (1997)

The HSi (1 1 1) surface has been well characterized [Hricovini et al., Phys. Rev. Lett. 70 (1993) 1992], so the reactivity of this surface was studied. HSi (1 1 1) surfaces exposed to Cl2, Br2, and 1-alkenes were studied with photoemission spectroscopy. These particular compounds were chosen because of their importance in semiconductor processing and surface functionalization. The observation of the growth of a Si 2p component at high binding energy, characteristic of halogen reactivity, confirmed that bromine and chlorine gases both reacted with the HSi (1 1 1) surface. Reactions with 1-alkenes were confirmed by measuring both the Si 2p and the C 1s core level spectra. The C 2s-based molecular orbitals in the valence band revealed the identity of the alkyl monolayer on the Si (1 1 1) surface. Therefore, we found that the HSi (1 1 1) surface, under certain conditions, was reactive.
Synthesis of Europium Oxide Nanorods by Ultrasound Irradiation. (2002)

Abstract For Abstract see ChemInform Abstract in Full Text.
Empirical polarity parameters for various macromolecular and related materials (2000)

Empirical polarity parameters are recommended as useful characteristics for describing the internal and external surface properties of various solid materials, e. g. synthetic polymers, native polymers, inorganic oxides, sol-gel hybrids, and composites. The polarity properties of a macromolecule have been expressed by three independent terms: the α value (the hydrogen bond donating, HBD, capacity or acidity), the β value (the hydrogen bond accepting, HBA, capacity or basicity), and the π* value (the dipolarity/polarizability). These terms can be defined using the Kamlet-Taft solvents parameter set as the reference system. A complex property, XYZ, of a macromolecular material under study, with reference to a standard system (XYZ)0 (i. e. gas phase or a nonpolar polymer), can then be described by a simplified Kamlet-Taft LSE (linear solvation energy) equation: XYZ = (XYZ)0 + sπ* + aα + bβ. a, b, and s are coefficients reflecting the susceptibility of the polarity terms upon XYZ. Empirical solvatochromic polarity parameters [α, β, π*, ET (30)] for synthetic polymers, copolymers, native polymers, inorganic oxidic materials, functionalized silica particles, hybrids, and composite materials have been determined by means of the following solvatochromic probe dyes: 2,6-diphenyl-(2,4,6-triphenyl-1-pyridinio)-4-phenolate (1 a), Michler's ketone (2), dicyano-bis(1,10-phenanthrolin)iron II (3), and a novel aminobenzodifuranone dye (7). The solvatochromic band shifts of these indicators correlate precisely with the Kamlet-Taft solvent parameters α, β, and π*. The results are compared with each other, with related solvent model compounds, and literature values. The relation of the well established ET (30) solvent polarity scale to the Kamlet-Taft parameters α and π* of solid materials is demonstrated. Hence, a general polarity scale for solid materials is suggested.
26 × 42.8-Gbit/s DQPSK transmission with 0.8-bit/s/Hz spectral efficiency over 4500-km SSMF using optical phase conjugation (2005)

Employing optical phase conjugation with a polarization-diversity periodically-poled lithium-niobate subsystem, we experimentally demonstrate 42.8-Gbit/s RZ-DQPSK DWDM transmission with 0.8-bit/s/Hz spectral efficiency over 4500 km of SSMF without inline dispersion compensation. (2 pages)