3 papers
cond-mat.soft2026
Structural Decomposition of UV--Visible Spectral Variation: Azobenzene in Ethanol Solution
Eemeli A. Eronen, Johannes Niskanen
We present a structural interpretation of statistical variability in simulated liquid-phase UV--visible absorption spectra. We analyze the significant variation of the spectral res…
physics.chem-ph2024
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…
math.NA2024
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…