Interpretable delta-learning of GW quasiparticle energies from GGA-DFT

Accurate prediction of the ionization potential and electron affinity energies of small molecules are important for many applications. Density functional theory (DFT) is computationally inexpensive, but can be very inaccurate for frontier orbital energies or ionization energies. The GW method is sufficiently accurate for many relevant applications, but much more expensive than DFT. Here we study how we can learn to predict orbital energies with GW accuracy using machine learning (ML) on molecular graphs and fingerprints using an interpretable delta-learning approach. ML models presented here can be used to predict quasiparticle energies of small organic molecules even beyond the size of the molecules used for training. We furthermore analyze the learned DFT-to-GW corrections by mapping them to specific localized fragments of the molecules, in order to develop an intuitive interpretation of the learned corrections, and thus to better understand DFT errors

Accurate GW frontier orbital energies of 134 kilo molecules

HOMO and LUMO energies are critical molecular properties that typically require high accuracy computations for practical applicability. Until now, a comprehensive dataset containing sufficiently accurate HOMO and LUMO energies has been unavailable. In this study, we introduce a new dataset of HOMO/LUMO energies for QM9 compounds, calculated using the GW method. The GW method offers adequate HOMO/LUMO prediction accuracy for diverse applications, exhibiting mean unsigned errors of 100 meV in the GW100 benchmark dataset. This database may serve as a benchmark of HOMO/LUMO prediction, delta-learning, and transfer learning, particularly for larger molecules where GW is the most accurate but still numerically feasible method. We anticipate that this dataset will enable the development of more accurate machine learning models for predicting molecular properties

Guía para la implementación de buenas prácticas de manufactura en la producción de carne de cerdo y derivados tendientes a eliminar el riesgo de presencia de Thichinella Spiralis

Fil: Aleu, Gonzalo. Universidad Católica de Córdoba. Facultad de Ciencias Agropecuarias; ArgentinaFil: Sequeira, Gabriel Jorge. Universidad Católica de Córdoba. Facultad de Ciencias Agropecuarias; ArgentinaFil: Milanesio, Romina Cintia. Universidad Católica de Córdoba. Facultad de Ciencias Agropecuarias; ArgentinaFil: Sánchez, Inés Carolina. Universidad Católica de Córdoba. Facultad de Ciencias Agropecuarias; Argentin

The CMS Integration Grid Testbed

The CMS Integration Grid Testbed (IGT) comprises USCMS Tier-1 and Tier-2 hardware at the following sites: the California Institute of Technology, Fermi National Accelerator Laboratory, the University of California at San Diego, and the University of Florida at Gainesville. The IGT runs jobs using the Globus Toolkit with a DAGMan and Condor-G front end. The virtual organization (VO) is managed using VO management scripts from the European Data Grid (EDG). Gridwide monitoring is accomplished using local tools such as Ganglia interfaced into the Globus Metadata Directory Service (MDS) and the agent based Mona Lisa. Domain specific software is packaged and installed using the Distrib ution After Release (DAR) tool of CMS, while middleware under the auspices of the Virtual Data Toolkit (VDT) is distributed using Pacman. During a continuo us two month span in Fall of 2002, over 1 million official CMS GEANT based Monte Carlo events were generated and returned to CERN for analysis while being demonstrated at SC2002. In this paper, we describe the process that led to one of the world's first continuously available, functioning grids.Comment: CHEP 2003 MOCT01

Spring-fall asymmetry in VLF amplitudes recorded in the North Atlantic region: The fall-effect

A spring-fall asymmetry is observed in daytime amplitude values of very low frequency (VLF) radio wave signals propagating over the North Atlantic during 2011-2019. We explore the processes behind this asymmetry by comparing against mesospheric mean temperatures and the semidiurnal solar tide (S2) in mesospheric winds. The solar radiation influence on VLF subionospheric propagation was removed from the daytime VLF amplitude values, isolating the fall-effect. Similarly, the symmetric background level was removed from mesospheric mean temperatures undertaking comparable analysis. During fall, all three analyzed parameters experience significant deviation from their background levels. The VLF amplitude variation during spring is explained by the seasonal variation in solar illumination conditions, while the fall-effect can be interpreted as a mean zonal wind reversal associated with both a S2 enhancement, and temperature reductions. Decreases in temperature can produce decreases in collision frequency, reducing VLF signal absorption, driving the observed VLF asymmetry

Archaeological microgravimetric prospection inside don church (Valencia, Spain)

The microgravimetric surveying technique is applicable to the detection of shallow subsurface structures if a lateral density contrast is presented, and thus, it is a valid technique for archaeological prospection. In this paper, this technique has been revealed to be an efficient tool for archaeological studies, such as those performed inside Don Church (18th century), located in the urban area of Alfafar town, Valencia (Spain), where a buried crypt, suggested by different boreholes drilled during the second restoration process in 1993, is expected. Details of the site’s characteristics, topographic survey procedures, microgravimetric field operations, data collection and gravity reduction operations (where the inner building effect of walls, pillars and the altar is confirmed as one of the most important) are also presented. Finally, the results confirm the buried crypt.Padin Devesa, J.; Martín Furones, ÁE.; Anquela Julián, AB. (2012). Archaeological microgravimetric prospection inside don church (Valencia, Spain). Journal of Archaeological Science. 39(2):547-554. doi:10.1016/j.jas.2011.10.012S54755439

Severe Acute Respiratory Syndrome (SARS) in Singapore: Clinical Features of Index Patient and Initial Contacts

Severe acute respiratory syndrome (SARS) is an emerging viral infectious disease. One of the largest outbreaks of SARS to date began in Singapore in March 2003. We describe the clinical, laboratory, and radiologic features of the index patient and the patient’s initial contacts affected with probable SARS

Fin whale (Balaenoptera physalus) mitogenomics: A cautionary tale of defining sub-species from mitochondrial sequence monophyly

The advent of massive parallel sequencing technologies has resulted in an increase of studies based upon complete mitochondrial genome DNA sequences that revisit the taxonomic status within and among species. Spatially distinct monophyly in such mitogenomic genealogies, i.e., the sharing of a recent common ancestor among con-specific samples collected in the same region has been viewed as evidence for subspecies. Several recent studies in cetaceans have employed this criterion to suggest subsequent intraspecific taxonomic revisions. We reason that employing intra-specific, spatially distinct monophyly at non-recombining, clonally inherited genomes is an unsatisfactory criterion for defining subspecies based upon theoretical (genetic drift) and practical (sampling effort) arguments. This point was illustrated by a re-analysis of a global mitogenomic assessment of fin whales, Balaenoptera physalus spp., published by Archer et al. (2013), which proposed to further subdivide the Northern Hemisphere fin whale subspecies, B. p. physalus. The proposed revision was based upon the detection of spatially distinct monophyly among North Atlantic and North Pacific fin whales in a genealogy based upon complete mitochondrial genome DNA sequences. The extended analysis conducted in this study (1676 mitochondrial control region, 162 complete mitochondrial genome DNA sequences and 20 microsatellite loci genotyped in 380 samples) revealed that the apparent monophyly among North Atlantic fin whales reported by Archer et al. (2013) to be due to low sample sizes. In conclusion, defining sub-species from monophyly (i.e., the absence of para- or polyphyly) can lead to erroneous conclusions due to relatively 'trivial' aspects, such as sampling. Basic population genetic processes (i.e., genetic drift and migration) also affect the time to the most recent common ancestor and hence the probability that individuals in a sample are monophyletic