Zobrazeno 1 - 10
of 543
pro vyhledávání: '"Vladyka AS"'
Encoder--decoder neural networks (EDNN) condense information most relevant to the output of the feedforward network to activation values at a bottleneck layer. We study the use of this architecture in emulation and interpretation of simulated X-ray s
Externí odkaz:
http://arxiv.org/abs/2406.14044
Structural Descriptors and Information Extraction from X-ray Emission Spectra: Aqueous Sulfuric Acid
Machine learning can reveal new insights into X-ray spectroscopy of liquids when the local atomistic environment is presented to the model in a suitable way. Many unique structural descriptor families have been developed for this purpose. We benchmar
Externí odkaz:
http://arxiv.org/abs/2402.08355
We present a PyTorch-powered implementation of the emulator-based component analysis used for ill-posed numerical non-linear inverse problems, where an approximate emulator for the forward problem is known. This emulator may be a numerical model, an
Externí odkaz:
http://arxiv.org/abs/2312.12967
Publikováno v:
Journal of Physics Communications 8 (2024) 025001
We apply a recently developed technique utilizing machine learning for statistical analysis of computational nitrogen K-edge spectra of aqueous triglycine. This method, the emulator-based component analysis, identifies spectrally relevant structural
Externí odkaz:
http://arxiv.org/abs/2306.08512
We report a statistical analysis of Ge K-edge X-ray emission spectra simulated for amorphous GeO$_2$ at elevated pressures. We find that employing machine learning approaches we can reliably predict the statistical moments of the K$\beta''$ and K$\be
Externí odkaz:
http://arxiv.org/abs/2210.13909
Publikováno v:
Royal Society Open Science 9 220093 (2022)
We explore the sensitivity of several core-level spectroscopic methods to the underlying atomistic structure by using the water molecule as our test system. We first define a metric that measures the magnitude of spectral change as a function of the
Externí odkaz:
http://arxiv.org/abs/2110.11105
Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure and spectrum
Externí odkaz:
http://arxiv.org/abs/2104.02374
Autor:
Vladyka, Anton, Albrecht, Tim
Datasets from single-molecule experiments often reflect a large variety of molecular behaviour. The exploration of such datasets can be challenging, especially if knowledge about the data is limited and a priori assumptions about expected data charac
Externí odkaz:
http://arxiv.org/abs/2004.01239
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