16 citations · 39 across the 7 of their papers we have counts for
7 papers
Encoder-Decoder Neural Networks in Interpretation of X-ray Spectra
Jalmari Passilahti, Anton Vladyka, Johannes Niskanen
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…
Structural Descriptors and Information Extraction from X-ray Emission Spectra: Aqueous Sulfuric Acid
E. A. Eronen, A. Vladyka, Ch. J. Sahle +1
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…
Implementation of the Emulator-based Component Analysis
Anton Vladyka, Eemeli A. Eronen, Johannes Niskanen
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…
Information Bottleneck in Peptide Conformation Determination by X-ray Absorption Spectroscopy
Eemeli A. Eronen, Anton Vladyka, Florent Gerbon +2
We apply a recently developed technique utilizing machine learning for statistical analysis of computational nitrogen K-edge spectra of aqueous triglycine. This method, the emulato…
Towards Structural Reconstruction from X-Ray Spectra
Anton Vladyka, Christoph J. Sahle, Johannes Niskanen
We report a statistical analysis of Ge K-edge X-ray emission spectra simulated for amorphous GeO at elevated pressures. We find that employing machine learning approaches we ca…
Machine learning in interpretation of electronic core-level spectra
Johannes Niskanen, Anton Vladyka, J. Antti Kettunen +1
Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although fo…
Unsupervised Classification of Single-Molecule Data with Autoencoders and Transfer Learning
Anton Vladyka, Tim Albrecht
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 t…