PyTorch implementation of Emulator-based Component Analysis

<p>This repository includes:</p> <ol> <li>PyTorch implementation of the Emulator-based Component Analysis (ECA).</li> <li>Supporting scripts to convert a trained sklearn-based neural network (MLPRegressor) into an equivalent PyTorch implementation for use with ECA.</li> <li>README file for the class.</li> <li>Scripts for an example presented in the manuscript.</li> <li>Readme file for the example scripts.</li> </ol&gt

Data for Submission: Information Bottleneck in Peptide Conformation Determination by X-ray Absorption Spectroscopy

<p>Data and scripts for the submission titled Information Bottleneck in Peptide Conformation Determination by X-ray Absorption Spectroscopy.</p> <p>Preprint available at arXiv:2306.08512</p> <p> </p&gt