1,720,976 research outputs found
The Anatomy of a Grid portal
Full text linkIn this paper we introduce a new way to deal with Grid portals referring to our implementation L-GRID is a light portal to access the EGEE/EGI Grid infrastructure via Web allowing users to submit their jobs from a common Web browser in a few minutes without any knowledge about the Grid infrastructure It provides the control over the complete lifecycle of a Grid Job from its submission and status monitoring to the output retrieval The system implemented as client-server architecture is based on the Globus Grid middleware The client side application is based on a java applet; the server relies on a Globus User Interface There is no need of user registration on the server side and the user needs only his own X509 personal certificate The system is user-friendly secure (it uses SSL protocol mechanism for dynamic delegation and identity creation in public key infrastructures) highly customizable open source and easy to install The X509 personal certificate does not get out from the local machine It allows to reduce the time spent for the job submission granting at the same time a higher efficiency and a better security level in proxy delegation and managemen
Proxy dynamic delegation in grid gateway
Full text linkNowadays one of the main obstacles the research comes up against is the difficulty in accessing the required computational resources. Grid is able to offer the user a wide set of resources, even if they are often too hard to exploit for non expert end user. Use simplification has today become a common practice in the access and utilization of Cloud, Grid, and data center resources. With the launch of L-GRID gateway, we introduced a new way to deal with Grid portals. L-GRID is an extremely light portal developed in order to access the EGI Grid infrastructure via Web, allowing users to submit their jobs from whatever Web browser in a few minutes, without any knowledge about the underlying Grid infrastructure
ITALIAN-LEGAL-BERT models for improving natural language processing tasks in the Italian legal domain
No full textLegal-BERT models are based on the BERT architecture (or its variants) and have been developed specifically for the legal domain. They have reached the state of the art in complex legal tasks such as legal research, document synthesis, contract analysis, argument extraction, and legal prediction. In this paper, we proposed four versions of Legal-BERT models pre-trained on the Italian legal domain. They aim to improve NLP applications in the Italian legal context. We have shown that they outperforms the Italian "generalpurpose" BERT in several domain-specific tasks, such as named entity recognition, sentence classification, semantic similarity with Bi-encoders, and document classification
Overcoming Reductionist CSR: Empirical Evidence on the Formative Movement from CSR Talk to CSR Walk
No full textEnvironmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin–Mg(ii)/Al(iii) complexes
No full textOn the gap between CSR Talk and CSR Walk: Linguistic-based evidences of a formative and iterative process
No full textA Modular Implementation for the Simulation of 1D and 2D Solid-State NMR Spectra of Quadrupolar Nuclei in the Virtual Multifrequency Spectrometer-Draw Graphical Interface
No full textWe present the implementation of the solid state (SoS)NMR module for the simulation of several 1D and 2D NMR spectra of all the elements in the periodic table in the virtual multifrequency spectrometer (VMS). This module is fully integrated with the graphical user interface of VMS (VMS-Draw) [Licari et al., J. Comput. Chem. 36, 2015, 321-334], a freeware tool which allows a user-friendly handling of structures and analyses of advanced spectroscopical properties of chemical compounds-from model systems to real-world applications. Besides the numerous modules already available in VMS for the study of electronic, optical, vibrational, vibronic, and EPR properties, here the simulation of NMR spectra is presented with a particular emphasis on those techniques usually employed to investigate solid state systems. The SoSNMR module benefits from its ability to work under both periodic and nonperiodic conditions, such that small molecules/molecular clusters can be treated, as well as extended three-dimensional systems enforcing (or not) translational periodicity. These features allow VMS to simulate spectra resulting from NMR calculations by some popular quantum chemistry codes, namely Gaussian09/16, Castep, and Quantum Espresso. The effectiveness of the SoSNMR module of VMS is examined throughout the manuscript, and applied to simulate 1D static, MAS, and VAS NMR spectra as well as 2D correlation (90°, MAS) and MQMAS spectra of active NMR nuclei embedded in different amorphous and crystalline systems of actual interest in chemistry and material science. Finally, the program is able to simulate the spectra of both the total ensemble of spin-active nuclei present in the system and of subensembles differentiated depending on the chemical environment of the first and second coordination sphere in a very general way applicable to any kind of systems
Development and Implementation of Advanced Fitting Methods for the Calculation of Accurate Molecular Structures
No full textThe determination of accurate equilibrium molecular structures plays a fundamental role for understanding many physical-chemical properties of molecules, ranging from the precise evaluation of the electronic structure to the analysis of dynamical and environmental effects in tuning their overall behavior. For this purpose the so-called semiexperimental approach, based on a nonlinear least-squares fit of the moments of inertia associated with a set of available isotopologues, allows one to obtain very accurate results, without the unfavorable computational cost characterizing high-level quantum chemical methods. In the present work the MSR (Molecular Structure Refinement) software for the determination of equilibrium structures by means of the semiexperimental approach is presented, and its implementation is discussed in some detail. The software, which is interfaced with a powerful graphical user interface, includes different optimization algorithms, an extended error analysis, and a number of advanced features, the most remarkable ones concerning the choice of internal coordinates and the method of predicate observations. In particular, a new black-box scheme for defining automatically a suitable set of nonredundant internal coordinates of A1 symmetry in place of the customary Z-matrix has been designed and tested. Finally, the implementation of the method of the predicate observations is discussed and validated for a set of test molecules. As an original application, the method is employed for the determination of the semiexperimental structure for the most stable conformer of glycine
From human-in-the-loop to LLM-in-the-loop for high quality legal dataset
Full text linkAnnotating legal documents with rhetorical structures is difficult and time-consuming, especially if done completely manually. This paper explores two methodologies for optimal results: first, a human-in-the-loop approach based on a multi-step annotation process with domain experts reviewing and revising datasets iteratively. To enhance interpretability, eXplainable Artificial Intelligence (XAI) models are incorporated, aiding in understanding decision-making processes. Second, an LLM-in-the-loop method has humans leveraging generative large language models (LLMs) to assist experts by automating repetitive annotation tasks under supervision. Further research is proposed to develop interaction models that effectively balance automation with human guidance and accountability.Annotare documenti legali con strutture retoriche è difficile e richiede molto tempo, soprattutto se fatto completamente manualmente. Questo documento esplora due metodologie per risultati ottimali: in primo luogo, un approccio human-in-the-loop basato su un processo di annotazione in più fasi con esperti di dominio che esaminano e revisionano i set di dati in modo iterativo. Per migliorare la interpretabilità, vengono incorporati modelli di intelligenza artificiale spiegabile (XAI), che aiutano a comprendere i processi decisionali. In secondo luogo, un metodo LLM-in-the-loop prevede che gli esseri umani sfruttano modelli linguistici generativi di grandi dimensioni (LLM) per assistere gli esperti automatizzando attività di annotazione ripetitive sotto supervisione. Sono proposte ulteriori ricerche per sviluppare modelli di interazione che bilancino efficacemente l'automazione con la guida e la responsabilità umane
Computational tools for the interpretation of electron spin resonance spectra in solution
No full textSpectroscopic observables can be used for monitoring relaxation processes of molecules. In particular, electron spin resonance
of stable multi-radicals is sensitive to the details of the rotational and internal dynamics in rigid and flexible molecules.
Integration with advanced theoretical/computational methods proves to be particularly effective to acquire direct information
on long-range relaxation processes, based on molecular dynamics, multi-scale approaches and coarse-graining treatments.
Together, experimental data and computational interpretation provide a way to understand the effect of chemical changes
on specific systems. In this paper we review computational tools aimed at the characterisation of dynamical properties of
molecules gathered from electron spin resonance measurements. Stochastic models are employed, based on a number of
structural parameters that are calculated at atomistic and/or mesoscopic level depending on their nature. Open source software
tools built as user-friendly ‘virtual spectroscopes’ targeted for use by experimentalists are provided as a kind of extension of
the laboratory equipment. An overview of their range of applicability is provided
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