gebhart/patrepeval huggingface dataset:
Fast machine learning models of electronic and energetic properties consistently reach approximation errors better than DFT accuracy (2017)

We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each regressor/representation/property combination is assessed using learning curves which report out-of-sample errors as a function of training set size with up to $\sim$117k distinct molecules. Molecular structures and properties at hybrid density functional theory (DFT) level of theory used for training and testing come from the QM9 database [Ramakrishnan et al, {\em Scientific Data} {\bf 1} 140022 (2014)] and include dipole moment, polarizability, HOMO/LUMO energies and gap, electronic spatial extent, zero point vibrational energy, enthalpies and free energies of atomization, heat capacity and the highest fundamental vibrational frequency. Various representations from the literature have been studied (Coulomb matrix, bag of bonds, BAML and ECFP4, molecular graphs (MG)), as well as newly developed distribution based variants including histograms of distances (HD), and angles (HDA/MARAD), and dihedrals (HDAD). Regressors include linear models (Bayesian ridge regression (BR) and linear regression with elastic net regularization (EN)), random forest (RF), kernel ridge regression (KRR) and two types of neural net works, graph convolutions (GC) and gated graph networks (GG). We present numerical evidence that ML model predictions deviate from DFT less than DFT deviates from experiment for all properties. Furthermore, our out-of-sample prediction errors with respect to hybrid DFT reference are on par with, or close to, chemical accuracy. Our findings suggest that ML models could be more accurate than hybrid DFT if explicitly electron correlated quantum (or experimental) data was available.
Controlled Halogen-Bond-Involving Assembly of Double-σ-Hole-Donating Diaryliodonium Cations and Ditopic Arene Sulfonates (2022)

The supramolecular dimensionality of halogen bonded architectures formed in the solid state by diaryliodonium salts is greater when the anion is a disulfonate rather than a monosulfonate. Specifically, diaryliodonium cations conventionally function as double-σ-hole halogen bond (XB) donors and form 0D-heterotetrameric motifs when paired with monosulfonate anions. Here it is reported that when 1,5- and 2,6-naphthalenedisulfonate anions are used as ditopic XB acceptors, their assemblies with diaryliodonium cations provide architectures of higher dimensionality. 1,5-Naphthalenedisulfonate leads to the occurrence of 1D chains, while the longer and less sterically encumbered 2,6-naphthalenedisulfonate produces either 1D chains or 2D layers. The two-center I···OSO supramolecular synthon is observed most frequently, and the three-center I···OSO linkage was identified in some assemblies based on 2,6-naphthalenedisulfonate.
Silica‐PMMA hairy nanoparticles prepared via phase transfer‐assisted aqueous miniemulsion atom transfer radical polymerization (2020)

Abstract Hairy nanoparticles (HNPs) constitute a class of hybrid nanocomposites that are resistant to aggregation and agglomeration, although the green, large‐scale synthesis of HNPs remains a challenge. In this work, 25 nm‐diameter silica‐core HNPs with a poly(methyl methacrylate) (PMMA) shell were synthesized using a graft‐from approach in aqueous miniemulsion, employing atom transfer radical polymerization with activators regenerated by electron transfer (ARGET‐ATRP). In particular, this work used tetrabutylammonium bromide (TBAB)‐assisted phase transfer of monomer, markedly improving upon earlier methods by showing that phase transfer could take place in the absence of organic solvents. Furthermore, syntheses with selected monomer addition rates produced HNP graft densities ranging from 0.011 to 0.017 chains/nm 2 and shell thicknesses ranging from 2.5 to 11 nm. Finally, analysis of reaction kinetics revealed that shell growth reached completion in as little as 2 hr, confirmed by the synthesis of &gt;1 g of PMMA‐shell HNPs in a reduced timeframe.
Multiple Circulating Infections Can Mimic the Early Stages of Viral Hemorrhagic Fevers and Possible Human Exposure to Filoviruses in Sierra Leone Prior to the 2014 Outbreak (2014)

Lassa fever (LF) is a severe viral hemorrhagic fever caused by Lassa virus (LASV). The LF program at the Kenema Government Hospital (KGH) in Eastern Sierra Leone currently provides diagnostic services and clinical care for more than 500 suspected LF cases per year. Nearly two-thirds of suspected LF patients presenting to the LF Ward test negative for either LASV antigen or anti-LASV immunoglobulin M (IgM), and therefore are considered to have a non-Lassa febrile illness (NLFI). The NLFI patients in this study were generally severely ill, which accounts for their high case fatality rate of 36%. The current studies were aimed at determining possible causes of severe febrile illnesses in non-LF cases presenting to the KGH, including possible involvement of filoviruses. A seroprevalence survey employing commercial enzyme-linked immunosorbent assay tests revealed significant IgM and IgG reactivity against dengue virus, chikungunya virus, West Nile virus (WNV), Leptospira, and typhus. A polymerase chain reaction-based survey using sera from subjects with acute LF, evidence of prior LASV exposure, or NLFI revealed widespread infection with Plasmodium falciparum malaria in febrile patients. WNV RNA was detected in a subset of patients, and a 419 nt amplicon specific to filoviral L segment RNA was detected at low levels in a single patient. However, 22% of the patients presenting at the KGH between 2011 and 2014 who were included in this survey registered anti-Ebola virus (EBOV) IgG or IgM, suggesting prior exposure to this agent. The 2014 Ebola virus disease (EVD) outbreak is already the deadliest and most widely dispersed outbreak of its kind on record. Serological evidence reported here for possible human exposure to filoviruses in Sierra Leone prior to the current EVD outbreak supports genetic analysis that EBOV may have been present in West Africa for some time prior to the 2014 outbreak.
Experimental Demonstration of a SDM Node with Low Power Consumption MC-EDFA and SPOC-Based WSS Arrays (2019)

We demonstrate experimentally SDM node using low power consumption MC-EDFA and 6×6WXC using WSS arrays. MC-EDFA reduced power consumption by 16.4% and WSS arrays switched signals of all cores, revealing potential high-capacity scalable SDM node.
Essential Oils from Bolivia. XV. Herzogole, an Original Monoterpene Benzodioxole from an Essential Oil from Pentacalia herzogii (Cabrera) Cuatrec (2021)

Over 15 years, with the support of a Canadian funding agency, the Universidad Mayor de San Simón, in Bolivia, undertook a large survey of aromatic plants of the South American country. More than a hundred species were studied under various aspects, including the production and characterization of essential oils. As part of this survey, the chemical composition of an essential oil sample obtained from <i>Pentacalia herzogii</i> (Asteraceae) growing wild in the High Valley region of the department of Cochabamba was determined by a combination of GC and GC-MS measurements. α-Pinene was the main constituent of this essential oil (34%), accompanied by limonene (22%) and germacrene D (7.5%) as well as an important fraction of methoxylated monoterpenoids. They were mainly isomers of thymol methyl ether, accounting for 13% of the chromatogram. A new quantitatively important compound (9%) was identified through NMR and chemical synthesis as 4-isopropyl-6-methylbenzo[<i>d</i>][1,3]dioxole, and designated herzogole, alongside the minor related compound 1-isopropyl-2,3-dimethoxy-5-methylbenzene. The monoterpene benzodioxole featured a distinctive green-phenolic aroma which could raise interest for fragrance use. Since these compounds were not known naturally, a biosynthetic mechanism of their formation was proposed and put in perspective to illustrate the metabolic originality of <i>P. herzogii</i>.
Efficiency enhancement of high power vacuum BWO's using nonuniform slow wave structures (1994)

The Sinus-6, a high-power relativistic repetitively-pulsed electron beam accelerator, is used to drive various slow wave structures in a BWO configuration in vacuum. Peak output power of about 550 MW at 9.45 GHz was radiated in an 8-ns pulse. We describe experiments which study the relative efficiencies of microwave generation from a two-stage nonuniform amplitude slow wave structure and its variations without an initial stage. Experimental results are compared with 2.5 D particle-in-cell computer simulations. Our results suggest that prebunching the electron beam in the initial section of the nonuniform BWO results in increased microwave generation efficiency, Furthermore, simulations reveal that, in addition to the backward propagating surface harmonic of the TM/sub 01/ mode, backward and forward propagating volume harmonics with phase velocity twice that of the surface harmonic play an important role in high-power microwave generation and radiation.< <ETX xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">&gt;</ETX>
ChemInform Abstract: Titanium Nitridation on Copper Surfaces. (1996)

Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Co-evolving algorithm-to-hardware gateway system design in manageable IP networks (2006)

We address a co-evolving algorithm-to-hardware design and implementation where multiple evolvable units (hardware and software) can be realized in a single embedded traffic manager in a gateway system for manageable IP networks (Jun Kyun Choi et al., ITU-T Recommendation in Progress, Y.NGN-CMIP, 2004). Our proposal eliminates the necessity of providing physical and dedicated memory resources and switching fabrics for data-intensive processing and suggests a self-triggered and self-adaptive mechanism for handling multiple real-time service provisioning, the key feature of manageable IP networks. We define a structure called the generative virtual algorithm data structure (GVA DS) that makes up the soft memory design for fast processing in a traffic manager for the implementation of our algorithm-to-hardware system. Soft memory design is a new concept that utilizes existing physical memory to map large scale data-driven processing to pipelined architectures. The soft memory system executes transforms as the core computational units where algorithms for handling the entire data vector are processed. A scheme for soft memory design for flow-based lookups in a co-evolving component based traffic manager is shown in the context of generating the processing block in-situ from the processed data on the fly. Our design shows a practical genre for implementing co-evolving component based design in gateway architectures for the next generation network (NGN)
Abstract WP437: Where Are We Located Now With Artificial Neural Network? Application of Deep Learning for the Development of Culturally Sensitive Social Support Interventions for Dementia Caregivers (2020)

Introduction: Little is known about culturally sensitive interventions for Hispanic and African American family caregivers for persons living with vascular dementia. Applications of deep-learning neural networks have expanded rapidly in recent years, from the first uses in character recognition (1989) to the high-profile AlphaGo (2016) from Google DeepMind. The purpose of this study is to visualize topics from health literature that use deep learning, exploring the techniques’ ability to provide a foundation for developing culturally sensitive Twitter-based social support interventions for Hispanic and African American dementia caregivers. Methods: The corpus of deep learning literature was extracted from 506 studies mentioning deep learning from PubMed library. Text mining was conducted using AutoMap to identify topics and semantic relations from the corpus. Results were visualized as network clusters of frequently applied topics and isolated topics. Results: Literature applying deep learning are limited to 1) imaging and radiology, 2) genomics, 3) cancer (N=506 studies). Topics on dementia and drug discovery were identified as an emerging area for the adaptation of deep learning techniques (Figure 1). Only seven journals in the PubMed library were identified as having published more than 10 studies applying deep learning methods. Conclusion: Despite its popularity in art and science research, deep learning is at an early stage of adoption in health science, largely focused on limited topics, e.g., imaging and disease diagnosis. Applying deep learning methods may provide insights for developing culturally sensitive Twitter-based interventions for Hispanic and African American dementia caregivers. Implementing education on applying deep learning to imaging and vascular-dementia prediction may be a good start to adapt, deepen and broaden the scope of health analytics to improve vascular dementia patients’ health outcomes.
Path Planning Under Uncertainty to Localize mmWave Sources (2023)

In this paper, we study a navigation problem where a mobile robot needs to locate a mmWave wireless signal. Using the directionality properties of the signal, we propose an estimation and path planning algorithm that can efficiently navigate in cluttered indoor environments. We formulate Extended Kalman filters for emitter location estimation in cases where the signal is received in line-of-sight or after reflections. We then propose to plan motion trajectories based on belief-space dynamics in order to minimize the uncertainty of the position estimates. The associated non-linear optimization problem is solved by a state-of-the-art constrained iLQR solver. In particular, we propose a method that can handle a large number of obstacles (∼ 300) with reasonable computation times. We validate the approach in an extensive set of simulations. We show that our estimators can help increase navigation success rate and that planning to reduce estimation uncertainty can improve the overall task completion speed.
Dynamic Data Reproduction of Contact Environment with State Transition (2012)

Nowadays, fields that employ advanced techniques require a new type of education system that can reproduce a haptic sensation repeatedly. The environment-copying system has been developed for such an education system. The system is based on the bilateral control and can store and reproduce haptic data so that an operator can feel haptic sensation at any time and anywhere. Conventional environment-copying systems only treat the environment that has elastic characteristic. To solve this problem, two systems are proposed in this paper. One is the environment-identification system, wherein the saved force is divided into the force affected by the stiffness and the momentum of damper, using the Fourier transform to represent the environment with the identified mechanical impedance. The other is the state-to-state transition system, wherein the condition of the environment is considered from the view point of system connection. By using this system, dynamic environments such as these with nonlinear behavior can be expressed. The validity of the proposal is confirmed through experiments, and the experimental results show that the proposed system can satisfactorily store and reproduce the environment.
Antibody and/or cell-mediated immunity, protective mechanisms in fungal disease: an ongoing dilemma or an unnecessary dispute? (1998)

Historically there has been controversy on the relative importance of antibody- and cell-mediated immune responses in the protection against fungal pathogens. The controversy was fuelled by the difficulties encountered in obtaining consistent results with polyclonal antibody experiments and I inducing long-lasting immune protection by vaccinations with induce stron cell-mediated responses. Recent studies indicate that both antibody- and cell-mediated immune responses can contribute to host protection against Candida albicans and C. neoformans. At the present time the major issue is not the relative importance of antibody- and cell-mediated immune responses but rather, the mechanisms by which the two arms of the immune system function and cooperate.
Elasticity-Mediated Self-Organization and Colloidal Interactions of Solid Spheres with Tangential Anchoring in a Nematic Liquid Crystal (2005)

Using laser tweezers, we study colloidal interactions of solid microspheres in the nematic bulk caused by elastic distortions around the particles with tangential surface anchoring. The interactions overcome the Brownian motion when the interparticle separation r-->p is less than 3 particle diameters. The particles attract when the angle theta between r-->p and the uniform far-field director n0 is between 0 degrees and approximately 70 degrees and repel when 75 degrees <or approximately theta<or=90 degrees. The particles aggregate in chains directed at approximately 30 degrees to n0 and, at higher concentrations, form complex kinetically trapped structures.
Surface cues and the perception of pictures (2010)

A picture of a scene creates the same retinal image as the scene itself when the picture is viewed from the correct station point. Thus, it is not surprising that people perceive the scene's 3d layout accurately when viewing the picture from that point. Viewing from another position changes the retinal image such that the image is no longer consistent with the simulated scene. Yet with normal binocular viewing, there is surprisingly little effect on perceived layout. This phenomenon has led researchers to hypothesize that the visual system compensates for changes in azimuth and distance from the correct station point. How is this accomplished? We examined the role of cues from the picture's surface (paper or CRT) in the compensation. In one experiment, observers adjusted the slant of a picture until they felt they were at the correct point. The actual station point varied by −30 to 30 deg from the surface normal. When cues to the slant of the picture's surface were minimized (monocular viewing through a pinhole), observers located the correct station point reliably. With minimal information from surface cues, they presumably were unable to compensate and thus perceived the resulting distortions in the retinal image and then found the correct station point by minimizing the distortions. When cues to surface slant were maximized (binocular viewing), observers were less able to locate the correct station point, because they were now able to compensate for obliqueness of view. In a second experiment, observers adjusted the aspect ratio of a simulated ellipsoid viewed obliquely on a CRT until they perceived it as a sphere. They were better able to perform the task when cues to the CRT's surface were minimized which again reflects increased sensitivity to distortions in the retinal image when cues to surface slant are minimized. In conclusion, we found that slant cues from the surface of a picture or CRT influence the perception of simulated scenes.
Observation of the Fracture Behavior in A1050-ADC12 Functionally Graded Porous Aluminum under Impact Compression (2013)

Porous aluminum is a lightweight material with high energy absorption properties. In this study, impact test of A1050-ADC12 functionally graded porous aluminum fabricated by friction stir processing (FSP) route was carried out. It was shown that deformation began from low strength A1050 layer and thereafter high strength ADC12 layer deformed. This result is consistent with the result of static compression test of A1050-ADC12 functionally graded porous aluminum. Consequently, it was shown that A1050-ADC12 functionally graded porous aluminum has the potential for its location of deformation to be controlled.
Downlink Spectral Efficiency of Cell-Free Massive MIMO with Full-Pilot Zero-Forcing (2018)

Cell-free Massive multiple-input multiple-output (MIMO) ensures ubiquitous communication at high spectral efficiency (SE) thanks to increased macro-diversity as compared cellular communications. However, system scalability and performance are limited by fronthauling traffic and interference. Unlike conventional precoding schemes that only suppress intra-cell interference, full-pilot zero-forcing (fpZF), introduced in [1], actively suppresses also inter-cell interference, without sharing channel state information (CSI) among the access points (APs). In this study, we derive a new closed-form expression for the downlink (DL) SE of a cell-free Massive MIMO system with multi-antenna APs and fpZF precoding, under imperfect CSI and pilot contamination. The analysis also includes max-min fairness DL power optimization. Numerical results show that fpZF significantly outperforms maximum ratio transmission scheme, without increasing the fronthauling overhead, as long as the system is sufficiently distributed.
Radiation‐induced lymphoid tumors and radiation lethality are inhibited by combined treatment with small doses of zinc aspartate and wr 2721 (1992)

Combined small doses of zinc aspartate and WR 2721 provided additive protection against radiation lethality in mice. Survival obtained with a small dose of WR 2721 which was ineffective alone could be enhanced to 83% by combining the drug with zinc aspartate, which on its own also displayed no effect. The survival of 25% provided by a higher dose of WR 2721 was increased significantly by adding zinc aspartate. Additivity was also tested in a model of radiation carcinogenesis. For this purpose, lethality and occurrence of lymphoid tumors induced by fractionated total-body irradiation were studied in C57B1/6 mice treated with zinc aspartate and WR 2721. In order to reveal additive effects, both agents were used at sub-optimal dosages. In mice subjected to 5 daily exposures of 1.9 Gy, the combination of zinc aspartate and WR 2721 was effective and enhanced the survival to 83% as compared with 25% afforded by WR 2721 alone (p < 0.005). Similarly, histological assessment of organ involvement with lymphoma revealed that zinc aspartate and WR 2721 alone did not bring about a significant reduction of lymphoma incidence. On the other hand, the combined agents diminished organ involvement with lymphoma to 9.1% as against 90% in the controls (p < 0.0005) and 62.5% with WR 2721 alone (p < 0.025). Thus, combined treatment with zinc aspartate and WR 2721 also inhibited radiation-induced lymphoid tumors.
Squeezing THz waves below &#x03BB;/250 using plasmonic parallel-plate waveguides (2010)

By adiabatically tapering the width and the plate separation of a parallel-plate waveguide, we experimentally demonstrate THz confinement down to a spot-size of 10 μm (≈λ/260) by 18 μm (≈λ/145), which corresponds to a mode area of only 2.6×10 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-5</sup> λ <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sup> .