Reasoning in the real world is not divorced from situations. How to capture the present knowledge from surrounding situations and perform reasoning accordingly is crucial and challenging for machine intelligence. This...
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Current theories of procrastination argue that people put things off into the future with the expectation that they will be better able to do them later. In this paper, we rationalize such expectations within the fram...
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Drag is a design parameter of primary interest in aerodynamics performance evaluation. Its accurate prediction and phenomenological decomposition can provide a valuable physical insight into its origins, and also give...
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Wrapped phase extraction is an essential process for the retrieval of absolute phase and even the computation of object height information in fringe projection profilometry. Over the past few decades, tremendous effor...
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Rethinking the classics for thinking the future. This could be the compendium of the present article, in which we propose a revision of the immediate future of education based on the classic project of the Trivium. We...
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Curiosity is a fundamental driver of human behavior, and yet because of its open-ended nature and the wide variety of behaviors it inspires in different contexts, it is remarkably difficult to study in a laboratory co...
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Most of the computing circuits require multiply-accumulate (MAC) operation which involves the computation of product of the input data bits and subsequent addition or subtraction of that product to the accumulator. As...
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This review focuses on the computational aspects of Si-29 NMR chemical shifts and spin +/- spin coupling constants involving the Si-29 nucleus. It concentrates on the electronic and stereochemical effects manifesting ...
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This review focuses on the computational aspects of Si-29 NMR chemical shifts and spin +/- spin coupling constants involving the Si-29 nucleus. It concentrates on the electronic and stereochemical effects manifesting in these parameters, calculated at different levels of theory with a special emphasis on their practical applications. For (29)SiNMRchemical shifts, a good deal of interest is focused on the less common solid state studies, in addition to more popular liquid state data. For spin +/- spin coupling constants, the main interest is concentrated on the mostly common Si-29 +/- 1H and Si-29 +/- C-13 couplings. The review is written in memory of the Full Member of the Russian Academy of Sciences, Professor Mikhail G. Voronkov in view of his invaluable contribution to the field of organosilicon chemistry and Si-29 NMR. The bibliography includes 93 references.
A coupled thermal-hydraulics and reactor physics code system is being developed at the Institute of Nuclear Techniques of the Budapest University of Technology and Economics based on a higher-order transport approxima...
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A coupled thermal-hydraulics and reactor physics code system is being developed at the Institute of Nuclear Techniques of the Budapest University of Technology and Economics based on a higher-order transport approximation, the simplified spherical harmonics theory. The advantage of this method is that with a small increase in computational demand, it provides additional accuracy compared to diffusion theory. Besides due to the fact that the multi-group SP3 and diffusion equations have a mathematically similar form - it requires minimal effort to implement an SP3 solution algorithm to an existing diffusion code. This paper focuses on an algorithm developed by the authors which applies Galerkin weighted residual method for spatial and theta method for time discretization. Results of two-group kinetic SP3 calculations performed with the SPNDYN code are also presented for various one-dimensional perturbations taking into account the delayed neutron precursor balance equations as well. The flexible nature of the SP3 equations makes the developed code a good starting point for more realistic dynamic calculations in the future.
We present an end-to-end computational system for autonomous materials discovery. The system aims for cost-effective optimization in large, high-dimensional search spaces of materials by adopting a sequential, agent-b...
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We present an end-to-end computational system for autonomous materials discovery. The system aims for cost-effective optimization in large, high-dimensional search spaces of materials by adopting a sequential, agent-based approach to deciding which experiments to carry out. In choosing next experiments, agents can make use of past knowledge, surrogate models, logic, thermodynamic or other physical constructs, heuristic rules, and different exploration-exploitation strategies. We show a series of examples for (i) how the discovery campaigns for finding materials satisfying a relative stability objective can be simulated to design new agents, and (ii) how those agents can be deployed in real discovery campaigns to control experiments run externally, such as the cloud-based density functional theory simulations in this work. In a sample set of 16 campaigns covering a range of binary and ternary chemistries including metal oxides, phosphides, sulfides and alloys, this autonomous platform found 383 new stable or nearly stable materials with no intervention by the researchers.
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