Symmetry-invariant quantum machine learning force fields

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational quantum learning models to predict potential energy surfaces and atomic forces from ab initio training data. However, the trainability and scalability of such models are still limited, due to both theoretical and practical barriers. Inspired by recent developments in geometric classical and quantum machine learning, here we design quantum neural networks that explicitly incorporate, as a data-inspired prior, an extensive set of physically relevant symmetries. We find that our invariant quantum learning models outperform their more generic counterparts on individual molecules of growing complexity. Furthermore, we study a water dimer as a minimal example of a system with multiple components, showcasing the versatility of our proposed approach and opening the way towards larger simulations. Our results suggest that molecular force fields generation can significantly profit from leveraging the framework of geometric quantum machine learning, and that chemical systems represent, in fact, an interesting and rich playground for the development and application of advanced quantum machine learning tools.Comment: 12 pages, 8 figure

Population Pharmacokinetic and Pharmacodynamic Modeling for Assessing Risk of Bisphosphonate-related Osteonecrosis of the Jaw

Objective: We hypothesized that patients with bisphosphonate (BP)-related osteonecrosis of the jaw (BRONJ) accumulate higher levels of BP in bone than those without BRONJ. Study Design: Using the Pmetrics package and published data, we designed a population pharmacokinetic model of pamidronate concentration in plasma and bone and derived a toxic bone BP threshold of 0.2 mmol/L. With the model, and using patient individual BP duration and bone mineral content estimated from lean body weight, we calculated bone BP levels in 153 subjects. Results: Mean bone BP in 69 BRONJ cases was higher than in 84 controls (0.20 vs 0.10 mmol/L, P \u3c 0.001), consistent with the toxic bone threshold of 0.2 mmol/L. BRONJ was also associated with longer duration BP therapy (5.3 vs 2.7 years, P \u3c 0.001), older age (76 vs 70 years, P \u3c 0.001), and Asian race (49% vs 14%, P \u3c 0.001). Conclusions: Our model accurately discriminated BRONJ cases from controls among patients on BP therapy. © 2013 Elsevier Inc

Trans-Neptunian objects and Centaurs at thermal wavelengths

The thermal emission of transneptunian objects (TNO) and Centaurs has been observed at mid- and far-infrared wavelengths - with the biggest contributions coming from the Spitzer and Herschel space observatories-, and the brightest ones also at sub-millimeter and millimeter wavelengths. These measurements allowed to determine the sizes and albedos for almost 180 objects, and densities for about 25 multiple systems. The derived very low thermal inertias show evidence for a decrease at large heliocentric distances and for high-albedo objects, which indicates porous and low-conductivity surfaces. The radio emissivity was found to be low ($\epsilon_r$=0.70$\pm$0.13) with possible spectral variations in a few cases. The general increase of density with object size points to different formation locations or times. The mean albedos increase from about 5-6% (Centaurs, Scattered-Disk Objects) to 15% for the Detached objects, with distinct cumulative albedo distributions for hot and cold classicals. The color-albedo separation in our sample is evidence for a compositional discontinuity in the young Solar System. The median albedo of the sample (excluding dwarf planets and the Haumea family) is 0.08, the albedo of Haumea family members is close to 0.5, best explained by the presence of water ice. The existing thermal measurements remain a treasure trove at times where the far-infrared regime is observationally not accessible.Comment: Review chapter in "The Trans-Neptunian Solar System" (D. Prialnik, M.A. Barucci and L. Young, eds.), accepted for publication in January 2019, 3 Tables, 2 Figures, 27 Page

The mass-loss rates of red supergiants and the de Jager prescription

Mass loss of red supergiants (RSG) is important for the evolution of massive stars, but is not fully explained. Several empirical prescriptions have been proposed, trying to express the mass-loss rate (Mdot) as a function of fundamental stellar parameters (mass, luminosity, effective temperature). Our goal is to test whether the de Jager et al. (1988) prescription, used in some stellar evolution models, is still valid in view of more recent mass-loss determinations. By considering 40 Galactic RSGs presenting an infrared excess and an IRAS 60-mu flux larger than 2 Jy, and assuming a gas-to-dust mass ratio of 200, it is found that the de Jager rate agrees within a factor 4 with most Mdot estimates based on the 60-mu signal. It is also in agreement with 6 of the only 8 Galactic RSGs for which Mdot can be measured more directly through observations of the circumstellar gas. The two objects that do not follow the de Jager prescription (by an order of magnitude) are mu Cep and NML Cyg. We have also considered the RSGs of the Magellanic Clouds. Thanks to the works of Groenewegen et al. (2009) and Bonanos et al. (2010), we find that the RSGs of the SMC have Mdots consistent with the de Jager rate scaled by (Z/Zsun)**(alpha), where Z is the metallicity and alpha is 0.7. The situation is less clear for the LMC RSGs. In particular, for luminosties larger than 1.6E+05 Lsun, one finds numerous RSGs (except WOH-G64) having Mdot significantly smaller than the de Jager rate, and indicating that Mdot would no longer increase with L. Before this odd situation is confirmed through further analysis of LMC RSGs, we suggest to keep the de Jager prescription unchanged at solar metallicity in the stellar evolutionary models and to apply a (Z/Zsun)**0.7 dependence.Comment: 13 pages, 9 figures. Accepted by Astronomy and Astrophysic

Stratified dispersal and increasing genetic variation during the invasion of Central Europe by the western corn rootworm, Diabrotica virgifera virgifera

Invasive species provide opportunities for investigating evolutionary aspects of colonization processes, including initial foundations of populations and geographic expansion. Using microsatellite markers and historical information, we characterized the genetic patterns of the invasion of the western corn rootworm (WCR), a pest of corn crops, in its largest area of expansion in Europe: Central and South-Eastern (CSE) Europe. We found that the invaded area probably corresponds to a single expanding population resulting from a single introduction of WCR and that gene flow is geographically limited within the population. In contrast to what is expected in classical colonization processes, an increase in genetic variation was observed from the center to the edge of the outbreak. Control measures against WCR at the center of the outbreak may have decreased effective population size in this area which could explain this observed pattern of genetic variation. We also found that small remote outbreaks in southern Germany and north-eastern Italy most likely originated from long-distance dispersal events from CSE Europe. We conclude that the large European outbreak is expanding by stratified dispersal, involving both continuous diffusion and discontinuous long-distance dispersal. This latter mode of dispersal may accelerate the expansion of WCR in Europe in the future

Entrepreneurship and Strategy in Emerging Economies

The goals of the special issue are to: (1) publish work that builds knowledge about the nature of strategic and entrepreneurial activities in emerging economies, as well as their antecedents and consequences; and (2) develop a theoretical foundation for future research. In this introduction to the special issue, we initially review the existing literature and the major definitions used to date for emerging economies. We then develop a framework for the analysis of where strategic entrepreneurship in emerging economies now stands that, in turn, allows us to develop an understanding of where the field needs to move in the future. We subsequently identify how each article in this special issue informs our research questions as we develop an agenda for future research

The Science Case for PILOT I: Summary and Overview

Original article can be found at: http://www.publish.csiro.au/?nid=139&aid=108 DOI: 10.1071/AS08048 [Open access article]PILOT (the Pathfinder for an International Large Optical Telescope) is a proposed 2.5-m optical/infrared telescope to be located at Dome C on the Antarctic plateau. Conditions at Dome C are known to be exceptional for astronomy. The seeing (above ∼30 m height), coherence time, and isoplanatic angle are all twice as good as at typical mid-latitude sites, while the water-vapour column, and the atmosphere and telescope thermal emission are all an order of magnitude better. These conditions enable a unique scientific capability for PILOT, which is addressed in this series of papers. The current paper presents an overview of the optical and instrumentation suite for PILOT and its expected performance, a summary of the key science goals and observational approach for the facility, a discussion of the synergies between the science goals for PILOT and other telescopes, and a discussion of the future of Antarctic astronomy. Paper II and Paper III present details of the science projects divided, respectively, between the distant Universe (i.e. studies of first light, and the assembly and evolution of structure) and the nearby Universe (i.e. studies of Local Group galaxies, the Milky Way, and the Solar System).Peer reviewe

PACS Evolutionary Probe (PEP) - A Herschel Key Program

Deep far-infrared photometric surveys studying galaxy evolution and the nature of the cosmic infrared background are a key strength of the Herschel mission. We describe the scientific motivation for the PACS Evolutionary Probe (PEP) guaranteed time key program and its role in the complement of Herschel surveys, and the field selection which includes popular multiwavelength fields such as GOODS, COSMOS, Lockman Hole, ECDFS, EGS. We provide an account of the observing strategies and data reduction methods used. An overview of first science results illustrates the potential of PEP in providing calorimetric star formation rates for high redshift galaxy populations, thus testing and superseeding previous extrapolations from other wavelengths, and enabling a wide range of galaxy evolution studies.Comment: 13 pages, 12 figures, accepted for publication in A&