Fast, accurate, and transferable many-body interatomic potentials by symbolic regression

The length and time scales of atomistic simulations are limited by the computational cost of the methods used to predict material properties. In recent years there has been great progress in the use of machine learning algorithms to develop fast and accurate interatomic potential models, but it remains a challenge to develop models that generalize well and are fast enough to be used at extreme time and length scales. To address this challenge, we have developed a machine learning algorithm based on symbolic regression in the form of genetic programming that is capable of discovering accurate, computationally efficient manybody potential models. The key to our approach is to explore a hypothesis space of models based on fundamental physical principles and select models within this hypothesis space based on their accuracy, speed, and simplicity. The focus on simplicity reduces the risk of overfitting the training data and increases the chances of discovering a model that generalizes well. Our algorithm was validated by rediscovering an exact Lennard-Jones potential and a Sutton Chen embedded atom method potential from training data generated using these models. By using training data generated from density functional theory calculations, we found potential models for elemental copper that are simple, as fast as embedded atom models, and capable of accurately predicting properties outside of their training set. Our approach requires relatively small sets of training data, making it possible to generate training data using highly accurate methods at a reasonable computational cost. We present our approach, the forms of the discovered models, and assessments of their transferability, accuracy and speed

Dynamin- and Rab5-Dependent Endocytosis of a Ca²⁺-Activated K⁺ Channel, KCa2.3

Regulation of the number of ion channels at the plasma membrane is a critical component of the physiological response. We recently demonstrated that the Ca2+-activated K+ channel, KCa2.3 is rapidly endocytosed and enters a Rab35- and EPI64C-dependent recycling compartment. Herein, we addressed the early endocytic steps of KCa2.3 using a combination of fluorescence and biotinylation techniques. We demonstrate that KCa2.3 is localized to caveolin-rich domains of the plasma membrane using fluorescence co-localization, transmission electron microscopy and co-immunoprecipitation (co-IP). Further, in cells lacking caveolin-1, we observed an accumulation of KCa2.3 at the plasma membrane as well as a decreased rate of endocytosis, as assessed by biotinylation. We also demonstrate that KCa2.3 and dynamin II are co-localized following endocytosis as well as demonstrating they are associated by co-IP. Further, expression of K44A dynamin II resulted in a 2-fold increase in plasma membrane KCa2.3 as well as a 3-fold inhibition of endocytosis. Finally, we evaluated the role of Rab5 in the endocytosis of KCa2.3. We demonstrate that expression of a dominant active Rab5 (Q79L) results in the accumulation of newly endocytosed KCa2.3 on to the membrane of the Rab5-induced vacuoles. We confirmed this co-localization by co-IP; demonstrating that KCa2.3 and Rab5 are associated. As expected, if Rab5 is required for the endocytosis of KCa2.3, expression of a dominant negative Rab5 (S34N) resulted in an approximate 2-fold accumulation of KCa2.3 at the plasma membrane. This was confirmed by siRNA-mediated knockdown of Rab5. Expression of the dominant negative Rab5 also resulted in a decreased rate of KCa2.3 endocytosis. These results demonstrate that KCa2.3 is localized to a caveolin-rich domain within the plasma membrane and is endocytosed in a dynamin- and Rab5-dependent manner prior to entering the Rab35/EPI64C recycling compartment and returning to the plasma membrane. © 2012 Gao et al

The Hot R Coronae Borealis Star DY Centauri is a Binary

The remarkable hot R Coronae Borealis (RCB) star DY Cen is revealed to be the first and only binary system to be found among the RCB stars and their likely relatives, including the extreme helium stars and the hydrogen-deficient carbon stars. Radial velocity determinations from 1982 to 2010 have shown that DY Cen is a single-lined spectroscopic binary in an eccentric orbit with a period of 39.67 days. It is also one of the hottest and most H-rich member of the class of RCB stars. The system may have evolved from a common envelope to its current form.Spanish Ministry of Economy and Competitiveness AYA-2011-27754McDonald Observator

Non-Myopic Sensor Control for Target Search and Track Using a Sample-Based GOSPA Implementation

This paper is concerned with sensor management for target search and track using the generalised optimal subpattern assignment (GOSPA) metric. Utilising the GOSPA metric to predict future system performance is computationally challenging, because of the need to account for uncertainties within the scenario, notably the number of targets, the locations of targets, and the measurements generated by the targets subsequent to performing sensing actions. In this paper, efficient sample-based techniques are developed to calculate the predicted mean square GOSPA metric. These techniques allow for missed detections and false alarms, and thereby enable the metric to be exploited in scenarios more complex than those previously considered. Furthermore, the GOSPA methodology is extended to perform non-myopic (i.e. multi-step) sensor management via the development of a Bellman-type recursion that optimises a conditional GOSPA-based metric. Simulations for scenarios with missed detections, false alarms, and planning horizons of up to three time steps demonstrate the approach, in particular showing that optimal plans align with an intuitive understanding of how taking into account the opportunity to make future observations should influence the current action. It is concluded that the GOSPA-based, non-myopic search and track algorithm offers a powerful mechanism for sensor management.Comment: The paper has been submitted for publication in IEEE Transactions on Aerospace and Electronic Systems and is currently in revie

Calculating the Upper Bounds for Multi-Document Summarization using Genetic Algorithms

Over the last years, several Multi-Document Summarization (MDS) methods have been presented in Document Understanding Conference (DUC), workshops. Since DUC01, several methods have been presented in approximately 268 publications of the stateof-the-art, that have allowed the continuous improvement of MDS, however in most works the upper bounds were unknowns. Recently, some works have been focused to calculate the best sentence combinations of a set of documents and in previous works we have been calculated the significance for single-document summarization task in DUC01 and DUC02 datasets. However, for MDS task has not performed an analysis of significance to rank the best multi-document summarization methods. In this paper, we describe a Genetic Algorithm-based method for calculating the best sentence combinations of DUC01 and DUC02 datasets in MDS through a Meta-document representation. Moreover, we have calculated three heuristics mentioned in several works of state-of-the-art to rank the most recent MDS methods, through the calculus of upper bounds and lower bounds

Calculating the Upper Bounds for Portuguese Automatic Text Summarization Using Genetic Algorithm

Over the last years, Automatic Text Summarization (ATS) has been considered as one of the main tasks in Natural Language Processing (NLP) that generates summaries in several languages (e.g., English, Portuguese, Spanish, etc.). One of the most significant advances in ATS is developed for Portuguese reflected with the proposals of various state-of-art methods. It is essential to know the performance of different state-of-the-art methods with respect to the upper bounds (Topline), lower bounds (Baseline-random), and other heuristics (Base-line-first). In recent works, the significance and upper bounds for Single-Docu-ment Summarization (SDS) and Multi-Document Summarization (MDS) using corpora from Document Understanding Conferences (DUC) were calculated. In this paper, a calculus of upper bounds for SDS in Portuguese using Genetic Al-gorithms (GA) is performed. Moreover, we present a comparison of some state-of-the-art methods with respect to the upper bounds, lower bounds, and heuristics to determinate their level of significance

Diseño e implementación de combinadores de potencia para amplificador LINC @ 868MHz

The ISM is a free band generally used in the environmental scientific and medical study. The regulation depends on the government of each country. This study is focused on the European¡¯s level frequency of 868 MHz, this frequency does not require standards or permissions, as long as they do not exceed the regulations. The project was based on the realization of a LINC transmitter with class E amplifiers made of passive matching networks. Also, the design and production of three combiners: Hybrid 90¨¬, Wilkinson and Chireix. In this project we have seen the different existing types of amplifiers (Class A, Class B ...) and the two main transistors that we can find in the market (BJT and FET). The amplifier¡¯s design was done using the ADS program from Agilent, and to characterize matching networks we have used the Smith Chart and ADS LineCalc. The first thing was find the polarization voltages, to characterize the S parameters of the transistor. The stability calculations have been made as theoretical as graphically (ADS). Matching networks are realized with passive elements such as coils and capacitors, that has been the difference of previous studies. At this point of the project the tunning tool was used to refine the results. The Bias Network were designed with shock coils and decoupling capacitors. The last step was the design of the layout with ADS software and then assembled. The other branch of the study has been the design and implementation of three combiners, for the simulation of both the ADS program was also used and finally took the design to a board. The results obtained for the amplifier with matching networks made of passive elements were good only for one channel. For this reason we have had to continue the combiners study with a project implemented earlier by another student, made with ¥ë / 4 lines. As we have seen in the laboratory, the Chireix combiner is positioned as the most efficient and which allows the maximum gain. Future studies may try to improve the performance of a class E type LINC amplifier with stable matching networks made of passive elements, as well as, improve the efficiency of the Chireix combiner and open new ways of study.La banda ISM es una banda libre que generalmente se usa en el estudio medioambiental, científico y médico. La normativa depende del gobierno de cada territorio. Este estudio se ha centrado en el ámbito europeo a la frecuencia de 868 MHz. Esta frecuencia no requiere de estándares ni permisos siempre que no supere la normativa

Analysis of the clinical relevance of histological classification of benign epithelial salivary gland tumours

IntroductionA vast increase in knowledge of numerous aspects of malignant salivary gland tumours has emerged during the last decade and, forseveral reasons, thishas not been the case in benign epithelial salivary gland tumours. We have performed a literature review to investigate whether an accurate histological diagnosis of the 11 different types of benign epithelial salivary gland tumours is correlated to any differences in their clinical behaviour.MethodsA search was performed for histological classifications, recurrence rates and risks for malignant transformation, treatment modalities, and prognosis of these tumours. The search was performed primarily through PubMed, Google Scholar, and all versions of WHO classifications since 1972, as well as numerous textbooks on salivary gland tumours/head and neck/pathology/oncology. A large number of archival salivary tumours were also reviewed histologically.ResultsPleomorphic adenomas carry a considerable risk (5-15%) for malignant transformation but, albeit to a much lesser degree, so do basal cell adenomas and Warthin tumours, while the other eight types virtually never develop into malignancy. Pleomorphic adenoma has a rather high risk for recurrence while recurrence occurs only occasionally in sialadenoma papilliferum, oncocytoma, canalicular adenoma, myoepithelioma and the membranous type of basal cell adenoma. Papillomas, lymphadenoma, sebaceous adenoma, cystadenoma, basal cell adenoma (solid, trabecular and tubular subtypes) very rarely, if ever, recur.ConclusionsA correct histopathological diagnosis of these tumours is necessary due to (1) preventing confusion with malignant salivary gland tumours; (2) only one (pleomorphic adenoma) has a considerable risk for malignant transformation, but all four histological types ofbasal cell adenoma canoccasionally develop into malignancy, as does Warthin tumour; (3) sialadenoma papilliferum, oncocytoma, canalicular adenoma, myoepithelioma and Warthin tumour only occasionally recur; while (4) intraductal and inverted papilloma, lymphadenoma, sebaceous adenoma, cystadenoma, basal cell adenoma (apart from the membranous type) virtually never recur. No biomarker was found to be relevant for predicting recurrence or potential malignant development. Guidelines for appropriate treatment strategies are given.info:eu-repo/semantics/publishedVersio

In-line evanescent-field-coupled THz bandpass mux/demux fabricated by additive layer manufacturing technology

In this research, we present the design, fabrication, and experimental validation of 3D printed bandpass filters and mux/demux elements for terahertz frequencies. The filters consist of a set of in-line polystyrene (PS) rectangular waveguides, separated by 100 µm, 200 µm, and 400 µm air gaps. The principle of operation for the proposed filters resides in coupled-mode theory. Q-factors of up to 3.4 are observed, and additionally, the experimental evidence demonstrates that the Q-factor of the filters can be improved by adding fiber elements to the design. Finally, using two independent THz broadband channels, we demonstrate the first mux/demux device based on 3D printed in-line filters for the THz range. This approach represents a fast, robust, and low-cost solution for the next generation of THz devices for communications

Probabilistic distributions of M/LM/L values for ultra-faint dwarf spheroidal galaxies: stochastic samplings of the IMF

As the total mass of stellar populations of fixed IMF, age and metallicity tends to infinity, resulting intrinsic $M/L$ values quickly converge to fixed numbers associated to the particulars of the stars in question. When going to very small stellar populations, the stochastic sampling of the IMF will yield an inherent spread for the $M/L$ values, which will become probabilistic quantities. For the recently discovered ultra-faint dwarf spheroidal galaxies, with total luminosities dropping below 10^3 L_V/L_o, it is important to asses the amplitude of the probabilistic spread in inherent $M/L$ values. The total baryonic masses of these systems are usually estimated from their luminosities, assuming fixed, deterministic $M/L$ values, suitable for the infinite population limit. These total baryonic masses are crucial for the testing of structure formation scenarios, as the local ultra-faint dwarf spheroidals represent the most extreme galactic scales known. Also subject to reliable $M/L$ values, is the use of these systems as possible discriminants between dark matter and modified gravity theories. By simulating large collections of stellar populations, each consisting of a particular collection of individual stars, we compute statistical distributions for the resulting $M/L$ values. For total numbers of stars in the range of what is observed for the ultra-faint dwarf spheroidals, inherent $M/L$ values of stellar populations can be expected to vary by factors of upwards of 3, interestingly, systematically skewed towards higher values than what corresponds to the infinite population limit. This can explain part of the spread in reported baryonic masses for these systems, which also appear as shifted systematically towards high dark to baryonic mass ratios at fixed stellar velocity dispersions.Comment: 6 pages, 4 figures, accepted in MNRA