gebhart/patrepeval huggingface dataset:
The Optimal Dynamic Treatment Rule SuperLearner: Considerations, Performance, and Application (2021)

The optimal dynamic treatment rule (ODTR) framework offers an approach for understanding which kinds of patients respond best to specific treatments -- in other words, treatment effect heterogeneity. Recently, there has been a proliferation of methods for estimating the ODTR. One such method is an extension of the SuperLearner algorithm -- an ensemble method to optimally combine candidate algorithms extensively used in prediction problems -- to ODTRs. Following the "causal roadmap," we causally and statistically define the ODTR and provide an introduction to estimating it using the ODTR SuperLearner. Additionally, we highlight practical choices when implementing the algorithm, including choice of candidate algorithms, metalearners to combine the candidates, and risk functions to select the best combination of algorithms. Using simulations, we illustrate how estimating the ODTR using this SuperLearner approach can uncover treatment effect heterogeneity more effectively than traditional approaches based on fitting a parametric regression of the outcome on the treatment, covariates and treatment-covariate interactions. We investigate the implications of choices in implementing an ODTR SuperLearner at various sample sizes. Our results show the advantages of: (1) including a combination of both flexible machine learning algorithms and simple parametric estimators in the library of candidate algorithms; (2) using an ensemble metalearner to combine candidates rather than selecting only the best-performing candidate; (3) using the mean outcome under the rule as a risk function. Finally, we apply the ODTR SuperLearner to the "Interventions" study, an ongoing randomized controlled trial, to identify which justice-involved adults with mental illness benefit most from cognitive behavioral therapy (CBT) to reduce criminal re-offending.
Liquid Crystalline Mesophases of Pluronics (L64, P65, and P123) and Transition Metal Nitrate Salts ([M(H2O)6](NO3)2) (2005)

The triblock poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) copolymers, Pluronics (L64, P65, and P123), form liquid crystalline (LC) mesophases with transition metal nitrate salts (TMS), [M(H(2)O)(n)](NO(3))(2), in the presence and absence of free water in the media. In this assembly process, M-OH(2) plays an important role as observed in a TMS:C(n)EO(m) (C(n)EO(m) is oligo(ethylene oxide) nonionic surfactants) system. The structure of the LC mesophases and interactions of the metal ion-nitrate ion and metal ion-Pluronic were investigated using microscopy (POM), diffraction (XRD), and spectroscopy (FTIR and micro-Raman) techniques. The TMS:L64 system requires a shear force for mesophase ordering to be observed using X-ray diffraction. However, TMS:P65 and TMS:P123 form well structured LC mesophases. Depending on the salt/Pluronic mole ratio, hexagonal LC mesophases are observed in the TMS:P65 systems and cubic and tetragonal LC mesophases in the TMS:P123 systems. The LC mesophase in the water/salt/Pluronic system is sensitive to the concentration of free (H(2)O) and coordinated water (M-OH(2)) molecules and demonstrates structural changes. As the free water is evaporated from the H(2)O:TMS:Pluronic LC mesophase (ternary mixture), the nitrate ion remains free in the media. However, complete evaporation of the free water molecules enforces the coordination of the nitrate ion to the metal ion in all TMS:Pluronic systems.
Polyelectrolyte solutions: Excluded-volume considerations (1993)

We provide experimental evidence for the electrostatically related excluded-volume effects on the colligative properties and the single chain behavior of polyelectrolyte solutions in the dilute regime. The data are compared to the theory developed by Fixman, Skolnick, Odijk, and Houwaart. Good agreement between these theoretical considerations and the experimental data is observed.
MM3 parametrization of four‐ and five‐coordinated rhenium complexes by a genetic algorithm—Which factors influence the optimization performance? (2001)

Genetic algorithms (GA) were used to solve one of the multidimensional problems in computational chemistry, the optimization of force field parameters. The correlation between the composition of the GA, its parameters (p(c), p(m)) and the quality of the results were investigated. The composition was studied for all combinations of a Simple GA/Steady State GA with a Roulette Wheel/Tournament Selector using different values each for crossover (0.5, 0.7, 0.9) and mutation rates (0.01, 0.02, 0.05, 0.10, 0.20). The results show that the performance is strongly dependent on the GA scheme, where the Simple GA/Tournament Selector yields the best results. Two new MM3 parameters were introduced for rhenium compounds with coordination number four (204) and coordination number five (205), the formal oxidation states of rhenium ranging from +V to +VII. A manifold of parameters (Re-C, N, O, S) was obtained by using a diverse set of CSD structures. The advantage of the GA vs. UFF calculations is shown by comparison of several examples. The GA optimized parameters were able to reproduce the geometrical data of the X-ray structures.
Chemical shielding tensor of 13C in a carboxyl group (1974)

First Page
Knowledge Driven Enterprise Risk Management (2012)

In this paper we describe a knowledge management approach for addressing enterprise-level risks and present our experiences in piloting its implementation within a large, multi-organizational enterprise. Our approach facilitates cross organizational discussion and enables enterprise-level perspectives in risk identification, analysis and management thereby avoiding the dangerous pitfalls of silo-approach to risk management. Our tool consists of two parts: (1) a knowledge management tool that enables the collection, and visualization, of risk data and collaboration among risk managers of various organizations within an enterprise (2) an Enterprise Risk Management (ERM) risk assessment and analysis workbench that enables risk managers to (a) qualitatively analyze the interrelationships among various risk elements, and their impact on business objectives and (b) quantitatively assess the risk exposure, and the impact of risk mitigation projects. To the best of our knowledge this is the first of its kind of a tool that provides a knowledge management based approach to enterprise risk management.
PAC Generalization via Invariant Representations (2022)

One method for obtaining generalizable solutions to machine learning tasks when presented with diverse training environments is to find \textit{invariant representations} of the data. These are representations of the covariates such that the best model on top of the representation is invariant across training environments. In the context of linear Structural Equation Models (SEMs), invariant representations might allow us to learn models with out-of-distribution guarantees, i.e., models that are robust to interventions in the SEM. To address the invariant representation problem in a {\em finite sample} setting, we consider the notion of $ε$-approximate invariance. We study the following question: If a representation is approximately invariant with respect to a given number of training interventions, will it continue to be approximately invariant on a larger collection of unseen SEMs? This larger collection of SEMs is generated through a parameterized family of interventions. Inspired by PAC learning, we obtain finite-sample out-of-distribution generalization guarantees for approximate invariance that holds \textit{probabilistically} over a family of linear SEMs without faithfulness assumptions. Our results show bounds that do not scale in ambient dimension when intervention sites are restricted to lie in a constant size subset of in-degree bounded nodes. We also show how to extend our results to a linear indirect observation model that incorporates latent variables.
Intraoperative Magnetic Resonance Imaging (2000)

Intraoperative magnetic resonance imaging (MRI) allows neurosurgeons to perform surgery interactively using magnetic resonance (MR) guidance. Low-field and high-field strength MRI has been developed and implemented for multiple neurosurgical procedures, including brain biopsies, craniotomies for resection of mass lesions, cyst drainages, laminectomies, thermal ablations, functional neurosurgery, and a variety of miscellaneous cases. Both technologies have the advantage over frameless neuronavigational systems of being able to perform near real-time imaging, which allows the surgeon to compensate for intraoperative brain shift. Intraoperative functional techniques such as MR spectroscopy, functional MRI, MR angiography and venography, and diffusion-weighted imaging, which have become routine at some high-field MR units, can significantly influence surgical decision making. The potential complications associated with intraoperative MR-guided neurosurgery are similar in incidence to those seen in the conventional neurosurgical operating room. However, the immediate recognition of such intraoperative complications with MRI should lead to improved outcomes and decreased medical costs. Untoward events associated with performing surgery in an MR environment are uncommon. Intraoperative MR-guided neurosurgery represents a natural progression from framed and frameless stereotactic techniques. Intraoperative MRI is still in its infancy, and the full capabilities of this technology have yet to be determined or implemented.
ChemInform Abstract: CHEMISCH REDUZIERTE DERIVATE VON NICKEL(II)‐ UND KUPFER(II)‐KOMPLEXEN VON CYCLISCHEN TETRAMEREN SCHIFFSCHEN‐BASEN VON O‐AMINO‐BENZALDEHYD (1972)

Abstract Die Azomethin‐Bindungen des in Methanol gelösten Ni(II)‐Komplexes (I) werden durch Wasserstoff bei relativ niedrigem Druck in Gegenwart von Pt‐dioxid unter Bildung des komplexen Tetrafluoroborats (II) reduziert, das bei Behandlung mit entsprechenden Na‐Salzen die Salze (II) liefert.
Effects of site-specific mutations on biologic activities of recombinant human IL-6 (1991)

To examine structure-activity relationships of human IL-6, we have determined the effects of specific mutations on the biologic activity of a human rIL-6 expressed in bacteria. Three types of mutants were examined: 1) a variant that contains serines in place of the four naturally occurring cysteines; 2) a series of cysteine-containing deletion mutants, each having a single internal 20 amino acid deletion; and 3) a cysteine-free variant containing a single 20 amino acid deletion. The mutants of the second type constitute a set of nonoverlapping, adjacent deletions spanning amino acids 4 through 183 of the 184 amino acids in natural human IL-6. All of the mutants were expressed, along with the full length, cysteine-containing analogue, in Escherichia coli as fusion proteins, joined to beta-galactosidase through a collagen linker. This system allows microgram quantities of the rIL-6 variants to be partially purified from small bacterial cultures without chromatographic or refolding steps. Each of the rIL-6 variants was released from the beta-galactosidase fusion protein with collagenase, and the recovered rIL-6 was quantitated by laser densitometry of Coomassie-stained, SDS polyacrylamide gels. The sp. ac. of each of the rIL-6 variants was determined using four assays: induction of IgM secretion from an EBV transformed human B cell line, induction of fibrinogen secretion from a human hepatoma cell line, induction of fibrinogen secretion from a rat hepatoma cell line, and induction of proliferation of a murine hybridoma cell line. Replacement of cysteines with serines reduced activity relative to cysteine-containing rIL-6 to about 20% in the rat hepatoma assay and about 3% in the mouse hybridoma assay, whereas activity in both of the human cell lines was reduced to less than 0.1%. These data suggest that the murine and rat cell lines are less selective than the human cell lines in their requirements for recognition of biologically active IL-6. Each of the deletions, except that of amino acids 4 through 23, resulted in loss of activity in all four assays. These results suggest that the information necessary for activity is not contained within any one portion of the IL-6 molecule, but rather that multiple segments of the protein are required for each of the biologic activities that we tested.
Pharmacokinetic/Pharmacodynamic Modeling Identifies SN30000 and SN29751 as Tirapazamine Analogues with Improved Tissue Penetration and Hypoxic Cell Killing in Tumors (2010)

SN30000 and SN29751 are improved TPZ analogues with potential for targeting tumor hypoxia in humans. Novel SR-PKPD modeling approaches can be used for lead optimization during anticancer drug development.
Pharmacotherapy in the Elderly. Quality of Life in the Pharmacologically Treated Elderly Patients. (1999)

The quality of life has been shown to decline with advancing age, being affected by health status, physical symptoms due to multiple chronic diseases, and the level of remaining activities of daily living of the elderly. In the pharmacologic treatment of the elderly, attention must be paid to such backgrounds and adverse side effects of drugs must be considered in order to maintain the QOL of the elderly which has already been jeopardized. Therefore, prescriptions should be consist of drugs concerning the effects on the QOL have been established. Physicians and medical personnels treating or caring for the elderly should take into account the balance between the quantity and the quality of their remaining life.
Chitosan Coated Microparticles Enhance Simvastatin Colon Targeting and Pro-Apoptotic Activity (2020)

This work aimed at improving the targeting and cytotoxicity of simvastatin (SMV) against colon cancer cells. SMV was encapsulated in chitosan polymers, followed by eudragit S100 microparticles. The release of SMV double coated microparticles was dependent on time and pH. At pH 7.4 maximum release was observed for 6 h. The efficiency of the double coat to target colonic tissues was confirmed using real-time X-ray radiography of iohexol dye. Entrapment efficiency and particle size were used in the characterization of the formula. Cytotoxicity of SMV microparticles against HCT-116 colon cancer cells was significantly improved as compared to raw SMV. Cell cycle analysis by flow cytomeric technique indicated enhanced accumulation of colon cancer cells in the G2/M phase. Additionally, a significantly higher cell fraction was observed in the pre-G phase, which highlighted enhancement of the proapoptotic activity of SMV prepared in the double coat formula. Assessment of annexin V staining was used for confirmation. Cell fraction in early, late and total cell death were significantly elevated. This was accompanied by a significant elevation of cellular caspase 3 activity. In conclusion, SMV-loaded chitosan coated with eudragit S100 formula exhibited improved colon targeting and enhanced cytotoxicity and proapoptotic activity against HCT-116 colon cancer cells.
Enteroendocrine K Cells Exert Complementary Effects to Control Bone Quality and Mass in Mice (2020)

The involvement of a gut-bone axis in controlling bone physiology has been long suspected, although the exact mechanisms are unclear. We explored whether glucose-dependent insulinotropic polypeptide (GIP)-producing enteroendocrine K cells were involved in this process. The bone phenotype of transgenic mouse models lacking GIP secretion (GIP-GFP-KI) or enteroendocrine K cells (GIP-DT) was investigated. Mice deficient in GIP secretion exhibited lower bone strength, trabecular bone mass, trabecular number, and cortical thickness, notably due to higher bone resorption. Alterations of microstructure, modifications of bone compositional parameters, represented by lower collagen cross-linking, were also apparent. None of these alterations were observed in GIP-DT mice lacking enteroendocrine K cells, suggesting that another K-cell secretory product acts to counteract GIP action. To assess this, stable analogues of the known K-cell peptide hormones, xenin and GIP, were administered to mature NIH Swiss male mice. Both were capable of modulating bone strength mostly by altering bone microstructure, bone gene expression, and bone compositional parameters. However, the two molecules exhibited opposite actions on bone physiology, with evidence that xenin effects are mediated indirectly, possibly via neural networks. Our data highlight a previously unknown interaction between GIP and xenin, which both moderate gut-bone connectivity. © 2020 American Society for Bone and Mineral Research.
Single-trial detection of event-related fields in MEG from the presentation of happy faces: Results of the Biomag 2016 data challenge (2017)

The recognition of brain evoked responses at the single-trial level is a challenging task. Typical non-invasive brain-computer interfaces based on event-related brain responses use eletroencephalograhy. In this study, we consider brain signals recorded with magnetoencephalography (MEG), and we expect to take advantage of the high spatial and temporal resolution for the detection of targets in a series of images. This study was used for the data analysis competition held in the 20th International Conference on Biomagnetism (Biomag) 2016, wherein the goal was to provide a method for single-trial detection of even-related fields corresponding to the presentation of happy faces during the rapid presentation of images of faces with six different facial expressions (anger, disgust, fear, neutrality, sadness, and happiness). The datasets correspond to 204 gradiometers signals obtained from four participants. The best method is based on the combination of several approaches, and mainly based on Riemannian geometry, and it provided an area under the ROC curve of 0.956±0.043. The results show that a high recognition rate of facial expressions can be obtained at the signal-trial level using advanced signal processing and machine learning methodologies.
Single-Crystal Structures, Optical Absorptions, and Electronic Distributions of Thorium Oxychalcogenides ThOQ (Q = S, Se, Te) (2012)

The compounds ThOS, ThOSe, and ThOTe have been synthesized, and their structures have been determined by means of single-crystal X-ray diffraction methods. All three compounds adopt the PbFCl structure type in the tetragonal space group D(4h)(7) - P4/nmm. More precise crystallographic data have been obtained for ThOS and ThOSe, which had previously only been known from X-ray powder diffraction data. ThOS, ThOSe, and ThOTe are yellow-, orange-, and black-colored, respectively. From single-crystal optical absorption measurements the band gaps are 2.22, 1.65, and 1.45 eV, respectively. Optical band gaps, ionic charges, and densities of states were calculated for the three compounds with the use of Density Functional methods.
Film Effectiveness Performance for Coolant Holes Imbedded in Various Shallow Trench and Crater Depressions (2007)

Film cooling adiabatic effectiveness was investigated for various configurations of coolant holes embedded in shallow transverse trenches or circular and elliptical shaped depressions. As a basis of comparison, a shaped hole configuration was also tested. Tests were conducted on the suction side of a simulated vane at a downstream location where pressure gradient and curvature effects were small. For the transverse trench, effects of the trench width with varying depths, the trench wall angle, and the pitch between holes within the trench were investigated with trench depths that ranged from 0.5d to 1d. The crater depressions were tested at a depth of 0.5d. The film effectiveness for the crater depressions was not as good as the best performing trench configuration at that depth, but they all performed better than the baseline configuration of cylindrical holes. The trench configurations were found to have an optimum depth of 0.75d, with little improvement in performance for trench depths greater than this. Comparison of the trench performance with a typical shaped hole configuration showed that film effectiveness for the trench was similar to that of the shaped holes.
Mostra: A Flexible Balancing Framework to Trade-off User, Artist and Platform Objectives for Music Sequencing (2022)

We consider the task of sequencing tracks on music streaming platforms where the goal is to maximise not only user satisfaction, but also artist- and platform-centric objectives, needed to ensure long-term health and sustainability of the platform. Grounding the work across four objectives: Sat, Discovery, Exposure and Boost, we highlight the need and the potential to trade-off performance across these objectives, and propose Mostra, a Set Transformer-based encoder-decoder architecture equipped with submodular multi-objective beam search decoding. The proposed model affords system designers the power to balance multiple goals, and dynamically control the impact on one objective to satisfy other objectives. Through extensive experiments on data from a large-scale music streaming platform, we present insights on the trade-offs that exist across different objectives, and demonstrate that the proposed framework leads to a superior, just-in-time balancing across the various metrics of interest.
Obesity is not associated with hip failure in patients with articular surface replacement of the hip (2019)

Patients with BMI ⩾ 30 kg/m<sup>2</sup> present no increased risk for elevated metal ion levels or development of ALTR.
Highly Diastereoselective anti-Dihydroxylation of 3-N,N-Dibenzylaminocyclohex-1-ene N-Oxide (2009)

Oxidation of 3-N,N-dibenzylaminocyclohex-1-ene N-oxide in the presence of Cl3CCO2H proceeds with high levels of anti-diastereoselectivity (97% de), with no competing side reactions, allowing access to 1,2-anti-2,3-anti-3-aminocyclohexane-1,2-diol after deprotection.
Highly Regioselective Fluorination and Iodination of Alkynyl Enolates (2008)

A simple yet efficient approach to various functionalized quaternary alpha-alkynyl alpha-fluoro esters and gamma-iodoallenoates from readily available allenoates through an alkynyl enolate intermediate generated by LDA is presented. Reaction of this alkynyl enolate with NFSI gives the alpha-product (alpha-alkynyl-alpha-fluoro ester), whereas the reaction of the silyl ether of alkynyl enolate with I(2) gives solely the gamma-product (iodoallenoate).
A Mechanistic Dichotomy Leading to a Ruthenium-Catalyzed cis-Addition for Stereoselective Formation of (Z)-Vinyl Bromides (2000)

Either trans- or cis-haloalkylation is possible through a three-component coupling [Eq. (1)]. The cis-bromoruthenation of an alkyne by lithium bromide and [CpRu(CH3CN)3]PF6, catalyzed by SnBr4, gives (Z)-vinyl bromides with high chemoselectivity. The degree of control over the sterochemistry raises intriguing mechanistic questions as well as offering practical synthetic utility.
Generalised Multiuser Detection in TD-CDMA (2005)

We describe how intercell interference can be mitigated in the uplink of UTRA TDD (TD-CDMA). The intercell interference mitigation technique is based on reusing existing multiuser detector architectures that are derived from linear receivers. Through simulation results we determine the efficiency of the scheme when operating under different channel conditions, with different numbers of users and different levels of intercell interference. Using a simple TD-CDMA uplink capacity equation we demonstrate the potential performance improvement Finally, we present experimental results from a TD-CDMA system that has intercell interference mitigation enabled.