gebhart/patrepeval huggingface dataset:
Machine Learning for Accelerated Discovery of Solar Photocatalysts (2019)

Robust screening of materials on the basis of structure–property–activity relationships to discover active photocatalysts is a highly sought out aspect of photocatalysis research. Recent advancements in machine learning offer considerable opportunities to evolve photocatalysts discovery practices. Machine learning has largely facilitated various areas of science and engineering, including heterogeneous catalysis, but adaptation of it in photocatalysis research is still at an elementary stage. The scarcity of consistent training data is a major bottleneck, and we foresee the integration of photocatalysis domain knowledge in mainstream machine learning protocols as a viable solution. Here, we present a holistic framework incorporating machine learning and domain knowledge to set directions toward accelerated discovery of solar photocatalysts. This Perspective begins with a discussion on domain knowledge available in photocatalysis which could potentially be leveraged to liaise with machine learning methods. Subsequently, we present prevalent machine learning practices in heterogeneous catalysis tailored to assist discovery of photocatalysts in a purely data-driven fashion. Lastly, we conceptualize various strategies for complementing data-driven machine learning with photocatalysis domain knowledge. The strategies involve the following: (i) integration of theoretical and prior empirical knowledge during the training of machine learning models; (ii) embedding the knowledge in feature space; and (iii) utilizing existing material databases to constrain machine learning predictions. The aforementioned human-in-loop framework (leveraging both human and machine intelligence) could possibly mitigate the lack of interpretability and reliability associated with data-driven machine learning and reinforce complex model architectures irrespective of data scarcity. The concept could also offer substantial benefits to photocatalysis informatics by promoting a paradigm shift away from the Edisonian approach.
Polyelectrolyte-Coated Colloid Spheres as Templates for Sol−Gel Reactions (2002)

Polyelectrolyte multilayers deposited onto particles are exploited as thin films for localizing sol−gel reactions of inorganic precursors at particle surfaces, yielding core−shell colloids with defined shell thicknesses. The image shows silica colloids coated with a polyelectrolyte/titania shell.
Ode on Working Memory (1999)

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Numerical potential field techniques for robot path planning (1991)

The authors investigate a path planning approach that consists of concurrently building and searching a graph connecting the local minima of a numerical potential field defined over the robot's configuration space. They describe techniques for constructing 'good' potentials and efficient methods for dealing with the local minima of these functions. These techniques have been implemented in fast planners that can deal with single and/or multiple robot systems with few and/or many degrees of freedom. Some experimental results with these planners are described.< <ETX xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">&gt;</ETX>
Altered Antioxidant-Oxidant Status in the Aqueous Humor and Peripheral Blood of Patients with Retinitis Pigmentosa (2013)

Retinitis Pigmentosa is a common form of hereditary retinal degeneration constituting the largest Mendelian genetic cause of blindness in the developed world. It has been widely suggested that oxidative stress possibly contributes to its pathogenesis. We measured the levels of total antioxidant capacity, free nitrotyrosine, thiobarbituric acid reactive substances (TBARS) formation, extracellular superoxide dismutase (SOD3) activity, protein, metabolites of the nitric oxide/cyclic GMP pathway, heme oxygenase-I and inducible nitric oxide synthase expression in aqueous humor or/and peripheral blood from fifty-six patients with retinitis pigmentosa and sixty subjects without systemic or ocular oxidative stress-related disease. Multivariate analysis of covariance revealed that retinitis pigmentosa alters ocular antioxidant defence machinery and the redox status in blood. Patients with retinitis pigmentosa present low total antioxidant capacity including reduced SOD3 activity and protein concentration in aqueous humor. Patients also show reduced SOD3 activity, increased TBARS formation and upregulation of the nitric oxide/cyclic GMP pathway in peripheral blood. Together these findings confirmed the hypothesis that patients with retinitis pigmentosa present reduced ocular antioxidant status. Moreover, these patients show changes in some oxidative-nitrosative markers in the peripheral blood. Further studies are needed to clarify the relationship between these peripheral markers and retinitis pigmentosa.
On-lattice kinetic Monte Carlo simulations of point defect aggregation in entropically influenced crystalline systems (2005)

An on-lattice kinetic Monte Carlo model of vacancy aggregation in crystalline silicon is parametrized using direct regression to evolution data from nonequilibrium molecular dynamics simulations. The approach bypasses the need to manually compute an energy barrier for each possible transition and leads to an excellent, robust representation of the molecular dynamics data. We show that the resulting lattice kinetic Monte Carlo model correctly captures the behavior of the real, continuous space system by properly accounting for continuous space entropic effects, which are often neglected in lattice-based models of atomistic processes. These contributions are particularly important at the high temperatures relevant to many steps in semiconductor materials processing.
3D Head-Position Prediction in First-Person View by Considering Head Pose for Human-Robot Eye Contact (2021)

For a humanoid robot to make eye contact and initiate communication with a person, it is necessary to estimate the person's head position. However, eye contact becomes difficult due to the mechanical delay of the robot when the person is moving. Owing to these issues, it is important to conduct a head-position prediction to mitigate the effect of the delay in the robot motion. Based on the fact that humans turn their heads before changing direction while walking, we hypothesized that the accuracy of three-dimensional (3D) head-position prediction from a first-person view can be improved by considering the head pose. We compared our method with a conventional Kalman filter-based approach, and found our method to be more accurate. The experiment results show that considering the head pose helps improve the accuracy of 3D head-position prediction.
Inkjet-printed Ag tracks sintered at room-temperature on flexible substrate (2016)

In this paper, we presented that, by adding the destabilizing agent of the nitrate to replace the anchoring groups of organic molecules on the AgNP surfaces, the pre-treated inks can be sintered on photo paper or polyethyleneterephthalate flexible substrate at room temperature during simply drying of the printed pattern. The resistivity of the resultant Ag tracks is confirmed to decrease with increasing number of the printing cycles, and the minimum can reach 3.54 μΩ·cm after 15 cycles, which is ~2.2 times larger compared to the bulk Ag. Therefore, the approach of the pre-treated AgNP inks will open new avenues in inject-printing of conductive features in printed devices, especially in flexible electronics.
Comparison of 6lo and SCHC (2000)

6lo and 6lowpan have standardized a stateless IPv6 and UDP compression
method for mesh networks. SCHC proposes a generic compression
mechanism that can be applied to any protocol stack. The lpwan working
group is focusing on star topologies for IPv6, UDP and CoAP header
compression and fragmentation. This document summarizes the
differences between 6lo and SCHC and possible combination of SCHC and
6lo.
Mastitis Control (2009)

Revised! DS-7, a 5-page fact sheet by David R. Bray and Jan K. Shearer, describes ways to combat this complicated and expensive disease affecting dairy cows. Published by the UF Department of Animal Science, December 2008.
Organic structure components within the Argonne premium coal samples (1994)

Several key features are evident from examining the data (desorption electron impact high resolution mass spectrometry) from the Argonne coals. First, the aromatic clusters are not very large. Second, heteroatoms are associated with a majority of the clusters. Finally, we need more quantitative information on the links between clusters.
High‐performance tin‐oxide supercapacitors using hydrazine functionalising assisted by hydrogen plasma treatment (2019)

For the first time, the effects of adding hydrazine solution to tin‐oxide sol–gel to be used as an electrode in high‐performance supercapacitors have been studied. The mixed solution has been spin‐coated on stainless steel foils as substrates followed by exposing to hydrogen plasma treatment. The results show the effectiveness of adding hydrazine to tin‐oxide sol–gel, compared to pure tin‐oxide sol–gel. The electrochemical tests such as cyclic‐voltammetry and charge–discharge characteristics have been conducted, and the findings demonstrate the favourable contribution of adding hydrazine in increasing the capacitance of the supercapacitor. The physical properties of the tin‐oxide material have been analysed by means of FESEM, XRD, TEM, FT‐IR spectroscopy and Raman spectroscopy to have a better understanding of preparation procedure and better insight in material synthesis. The electrochemical tests demonstrate a high capacitance of 18 mF/cm 2 for the sample treated with hydrazine during the sol–gel processing which is around 40% higher than the merely prepared tin‐oxide sample. The measured values for the capacitance versus rate show a rather linear correlation between these parameters, further corroborating an electric‐double layer‐based performance for such devices.
Etodolac, a novel antiinflammatory agent. The syntheses and biological evaluation of its metabolites (1988)

The syntheses of five metabolites of the antiinflammatory drug etodolac (1,8-diethyl-1,3,4,9-tetrahydropyrano-[3,4-b]indole-1-acetic acid) are described, viz. 6-hydroxyetodolac, N-methyletodolac, 4-ureidoetodolac, 8-(1'-hydroxy)etodolac, and 4-oxoetodolac. These syntheses were used to confirm the identities of the metabolites. The metabolites themselves, as well as the previously reported metabolite 7-hydroxyetodolac, were tested in a rat adjuvant edema model and in vitro for their capacity to block prostaglandin production in chondrocyte cells. All either were inactive or possessed only marginal activity. The isolation of N-methyletodolac and 4-oxoetodolac from human and rat urine, respectively, is also described.
A Rat Model of Epilepsy in Women: A Tool to Study Physiological Interactions between Endocrine Systems and Seizures (2009)

Epilepsy in women is influenced by endocrine status and antiepileptic drugs, but without an animal model, the effects of endocrine variables and antiepileptic drugs cannot be easily dissociated from the influence of epilepsy itself. Animal models have had limited utility because experimentally induced seizures typically result in reproductive failure. This study was conducted to develop an improved animal model. The muscarinic convulsant pilocarpine was used to elicit status epilepticus (SE) in adult female Sprague Dawley rats. The selective estrogen receptor modulator raloxifene was administered 30 min before pilocarpine. An anticonvulsant barbiturate, pentobarbital, was injected 5-10 min after the onset of SE and at least once thereafter to minimize acute convulsions. Mortality, morbidity, estrous cyclicity, and the ultimate success of the procedure (i.e. induction of recurrent, spontaneous seizures) were monitored. The combination of raloxifene and pentobarbital led to significantly improved estrous cyclicity compared with previous methods. Animals treated with raloxifene and pentobarbital became epileptic, as defined by the recurrence of spontaneous convulsions in the weeks after SE. The results of this study provide an improved animal model to examine the interactions between seizures and ovarian hormone secretion. The results also suggest that treatment of SE with raloxifene may benefit women with SE.
A novel synthesis of the indole ring system (1985)

Intramolecular acid catalysed cyclisation of the ketene dithioacetal S-oxide (3) from the o-toluenesulphonamidobenzaldehyde (2) leads to two indole derivatives (5) and (6), the structure (6) being confirmed by X-ray crystallography.
Stable Borate-Bridged ansa-Zirconocene Complexes. Preparation and X-ray Crystallographic Characterization of [Cp*2Al]+[Me(Ph)B(η5-C5H4)2ZrCl2]- and [PPN]+[Cl(Ph)B(η5-C5H4)2ZrCl2]- (1999)

The title complexes are stable, borate-bridged ansa-zirconocene species which have been prepared by reacting [{Ph(SMe2)B(η5-C5H4)2}ZrCl2] (1) with Cp*2AlMe and [PPN]Cl. Their molecular structures were determined by X-ray diffraction. Noteworthy are the stabilities of the borate−cyclopentadienyl linkages and the enhanced Lewis acidity of the boron within its strained ansa position.
Weyl semimetals as catalysts (2016)

The search for highly efficient and low-cost catalysts is one of the main driving forces in catalytic chemistry. Current strategies for the catalyst design focus on increasing the number and activity of local catalytic sites, such as the edge-sites of molybdenum disulfides in the hydrogen evolution reaction (HER). Here, we propose and demonstrate a different principle that goes beyond local site optimization by utilizing topological electronic states, a global property of the material, to spur catalytic activity. For HER, we have found excellent catalysts among the transition-metal monopnictides - NbP, TaP, NbAs, and TaAs - which were recently discovered to be topological Weyl semimetals. In addition to the free energy considerations we explore the role of metallicity, carrier mobility and topological electronic states for remarkable HER performance of these materials. The combination of robust topological surface states and large room temperature carrier mobility both of which originate from bulk Dirac bands of the Weyl semimetal appears to be the recipe for good HER catalyst. Our work provides a guiding principle for the discovery of novel catalysts from the emerging field of topological materials.
Photoresist Absorption Measurement at Extreme Ultraviolet (EUV) Wavelength by Thin Film Transmission Method (2019)

A methodology to measure photoresist absorption under soft X-ray radiation is presented in this work. The high photoresist sensitivity required for the extreme-ultraviolet lithography (EUVL) technology can be achieved by increasing the EUV photon absorption of photoresist material, hence high extinction coefficient is preferred. To determine the extinction coefficient of a photoresist, a small-scale manufacturing process has been developed to obtain free standing thin silicon nitride (SiN) membranes and use it as sample holder for photoresist thin film characterization. The SiN membrane has been characterized in terms of film thickness, composition and density. Transmission measurements through the thin films of SiN and photoresist have been carried out in the energy range between 90.6 eV and 92.6 eV by using X-ray Absorption Spectroscopy (XAS) at the BEAR beamline Elettra synchrotron research facility, in Italy. The method permits an experimental measurement of the absorption coefficient of thin films, with an accuracy of 3 ×10−4, providing a tool helpful for EUV photoresist research and development.
New Frequency Conversion Materials For High Power Lasers (1986)

We discuss material properties relevant for high power harmonic conversion and present information about the linear and non-linear optical characteristics of some new classes of materials. We give an assessment of the possible usefulness of 1-arginine phosphate monohydrate (LAP) as a harmonic generator for high power lasers.
Low Pressure Gas Dynamic Spray Forming Near-net Shape Parts (2006)

Abstract Thermal spraying processes are well known in industry for providing relatively dense components. The Gas Dynamic Spray (GDS) technologies are a growing alternative, especially after the great success of certain applications such as plasma and thermal spray formed components. One of the advantages of GDS is the possibility to obtain complex thin-walled shapes of various powder materials and composites. The optional post-spraying processes such as sintering, sizing and little machining may be applied. Using the low pressure radial injection GDS method, some new thin wall components have been formed. The process involves the automatic mechanical removal of sprayed ring components from a mould. Both the structure and properties of powdered material along with the GDS technology itself were studied. The main spraying and mould parameters were found to achieve high durability of moulds, which allowed the realization of a large scale GDS forming technology.
Synthesis and Substitution Reactions of 4(6)-Chlorodihydropyrimidines (2011)

Chlorination of the corresponding ketones with phenylphosphonic dichloride (PhPOCl 2 ) provided ethyl 6(4)-chloro-2-methyl-4(6)-phenyl-1,4(6)dihydropyrimidine-5-carboxylate in good yield.The cross-coupling reactions of organoboronic acids or triethylborane with 1-tert-butyl 5-ethyl 4-chloro-2methyl-6-phenyl-1,6-dihydropyrimidine-1,5-dicarboxylate synthesized by regiospecific alkoxycarbonylation of the chlorinated dihydropyrimidine afforded 1,4(3,4)-dihydropyrimidines having a variety of functional groups at position-6(4) in good to excellent yields.
Effect of pore size on speed of chiral separations using packed capillary column SFC (2000)

β-Cyclodextrin polysiloxane-encapsulated 10-μm silica particles with pore sizes of 80, 300, and 1400 Å were prepared for evaluation in packed capillary column supercritical fluid chromatography with neat carbon dioxide as the mobile phase. The effects of pore size on linear velocity, retention, selectivity, efficiency, resolution, and resolution per unit time were investigated. It was found that at constant pressure, the highest linear velocity was obtained for columns containing particles of 80 Å pores, followed by particles with 1400 Å and then 300 Å pores. The highest column efficiency was achieved using 1400 Å pore particles, indicating that convective mass transfer was generated by a very small portion of mobile phase flowing through the larger pores. The chiral selectivity generally increased as the pore size increased. There was no significant difference between 80 and 1400 Å pore particles in terms of resolution per unit time. Both can be used to achieve rapid separations of small enantiomers, such as (±)-1-phenylalcohol in 3 min. © 2000 John Wiley & Sons, Inc. J Micro Sep 12: 475–481, 2000
Response Time of a Fixed-Head Disk to Transfers of Variable Length (1975)

Due to the practical complexity of addressing variable length records placed in arbitrary locations of a fixed-head disk (or drum), and because of difficulty of managing secondary memory space in such cases, variable length records are often stored with their first address at a fixed location of the magnetic support. We present a queuing model of such a scheme, assuming a Poisson arrival stream and arbitrary distributed record lengths. The stationary probability distribution of the number of transfer requests in queue and the expected response time are obtained. Numerical examples illustrating the results are presented.
G Protein-coupled Receptor Kinases of the GRK4 Protein Subfamily Phosphorylate Inactive G Protein-coupled Receptors (GPCRs) (2015)

G protein-coupled receptor (GPCR) kinases (GRKs) play a key role in homologous desensitization of GPCRs. It is widely assumed that most GRKs selectively phosphorylate only active GPCRs. Here, we show that although this seems to be the case for the GRK2/3 subfamily, GRK5/6 effectively phosphorylate inactive forms of several GPCRs, including β2-adrenergic and M2 muscarinic receptors, which are commonly used as representative models for GPCRs. Agonist-independent GPCR phosphorylation cannot be explained by constitutive activity of the receptor or membrane association of the GRK, suggesting that it is an inherent ability of GRK5/6. Importantly, phosphorylation of the inactive β2-adrenergic receptor enhanced its interactions with arrestins. Arrestin-3 was able to discriminate between phosphorylation of the same receptor by GRK2 and GRK5, demonstrating preference for the latter. Arrestin recruitment to inactive phosphorylated GPCRs suggests that not only agonist activation but also the complement of GRKs in the cell regulate formation of the arrestin-receptor complex and thereby G protein-independent signaling.
Sensors Based on Metal Nanoclusters Stabilized on Designed Proteins (2018)

Among all new nanomaterials, metal nanoclusters (NCs) have attracted special attention due to their interesting optical properties, among others. Metal NCs have been recently studied and used as sensors for different analytes. However, there is a need to explore the potential of these new sensors in a systematic manner and to develop new systems to broaden the possibilities that sensing offers to the industry. In this work, we show the potential use of repeat protein scaffolds as versatile templates for the synthesis and stabilization of various metal NCs, specifically Au, Ag, and CuNCs. The resulting protein-metal NCs hybrids are evaluated as sensors for different stimuli such as temperature, ions, or reactive oxygen species (ROS). Among the three protein-metal NCs, all performed nicely as temperature sensors, AuNCs responded to metal ions, and AgNCs were able to detect ROS.
Decreased protein kinase C activity in fatty liver from cattle (1989)

Protein kinase (PK) C activity in the liver of cattle with fatty liver syndrome was evaluated and compared with that in liver of healthy cattle. The PKC activities in cytosolic and particulate fractions were reduced in fatty livers, compared with those in livers from healthy cattle. The decrease of PKC activity was more distinct in cytosolic (P = 0.0016) than particulate (P = 0.069) fractions. Protein kinase activities other than PKC were not substantially changed. Seemingly, PKC was involved in the pathogenesis of fatty liver syndrome in cattle.
Synthesis and Biological Evaluation of (‐)‐16‐Normethyldictyostatin: A Potent Analogue of (‐)‐Dictyostatin. (2005)

Abstract For Abstract see ChemInform Abstract in Full Text.
ChemInform Abstract: Selective Dehydration of Alkanediols into Unsaturated Alcohols over Rare Earth Oxide Catalysts (2013)

Abstract Review: 82 refs.
KCNQ1OT1 hypomethylation: A Novel disguised genetic predisposition in sporadic pediatric adrenocortical tumors? (2011)

Pediatric adrenal tumors, other than neuroblastoma, are rare and can be associated with a genetic predisposition. In this report we describe two patients with an isolated and apparently sporadic adrenocortical tumor; one girl with a carcinoma, the other girl with an adenoma. In both patients genetic screening revealed hypomethylation of the KCNQ1OT1 gene, well-known for its association with the Beckwith-Wiedemann syndrome. This represents a likely novel genetic predisposition in patients with adrenocortical tumors without clear phenotypic features of the Beckwith-Wiedemann syndrome.