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Register a new userMachine Learning of Two-Dimensional Spectroscopic Data
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Two-dimensional electronic spectroscopy has become one of the main experimental tools for analyzing the dynamics of excitonic energy transfer in large molecular complexes. Simplified theoretical models are usually employed to extract model parameters from the experimental spectral data. Here we show that computationally expensive but exact theoretical methods encoded into a neural network can be used to extract model parameters and infer structural information such as dipole orientation from two dimensional electronic spectra (2DES) or reversely, to produce 2DES from model parameters. We propose to use machine learning as a tool to predict unknown parameters in the models underlying recorded spectra and as a way to encode computationally expensive numerical methods into efficient prediction tools. We showcase the use of a trained neural network to efficiently compute disordered averaged spectra and demonstrate that disorder averaging has non-trivial effects for polarization controlled 2DES.
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We present the data reduction software and the distribution of Level 1 and Level 2 products of the Stratospheric Terahertz Observatory 2 (STO2). STO2, a balloon-borne Terahertz telescope, surveyed star-forming regions and the Galactic plane and produced approximately 300,000 spectra. The data are largely similar to spectra typically produced by single-dish radio telescopes. However, a fraction of the data contained rapidly varying fringe/baseline features and drift noise, which could not be adequately corrected using conventional data reduction software. To process the entire science data of the STO2 mission, we have adopted a new method to find proper off-source spectra to reduce large-amplitude fringes and new algorithms including Asymmetric Least Square (ALS), Independent Component Analysis (ICA), and Density-based spatial clustering of applications with noise (DBSCAN). The STO2 data reduction software efficiently reduced the amplitude of fringes from a few hundred to 10 K and resulted in baselines of amplitude down to a few K. The Level 1 products typically have the noise of a few K in [CII] spectra and ~1 K in [NII] spectra. Using a regridding algorithm, we made spectral maps of star-forming regions and the Galactic plane survey using an algorithm employing a Bessel-Gaussian kernel. Level 1 and 2 products are available to the astronomical community through the STO2 data server and the DataVerse. The software is also accessible to the public through Github. The detailed addresses are given in Section 4 of the paper on data distribution.
We present a quantum kernel method for high-dimensional data analysis using Googles universal quantum processor, Sycamore. This method is successfully applied to the cosmological benchmark of supernova classification using real spectral features with no dimensionality reduction and without vanishing kernel elements. Instead of using a synthetic dataset of low dimension or pre-processing the data with a classical machine learning algorithm to reduce the data dimension, this experiment demonstrates that machine learning with real, high dimensional data is possible using a quantum processor; but it requires careful attention to shot statistics and mean kernel element size when constructing a circuit ansatz. Our experiment utilizes 17 qubits to classify 67 dimensional data - significantly higher dimensionality than the largest prior quantum kernel experiments - resulting in classification accuracy that is competitive with noiseless simulation and comparable classical techniques.
Machine Learning techniques can be used to represent high-dimensional potential energy surfaces for reactive chemical systems. Two such methods are based on a reproducing kernel Hilbert space representation or on deep neural networks. They can achieve a sub-1 kcal/mol accuracy with respect to reference data and can be used in studies of chemical dynamics. Their construction and a few typical examples are briefly summarized in the present contribution.
Principles of machine learning are applied to models that support skyrmion phases in two dimensions. Successful feature predictions on various phases of the skyrmion model were possible with several layers of convolutional neural network inserted together with several neural network layers. A new training scheme based on features of the input configuration such as magnetization and spin chirality is introduced. It proved possible to further train external parameters such as the magnetic field and temperature and make reliable predictions on them. Algorithms trained on only the z-component or the xy-components of the spin gave equally reliable predictions. The predictive capacity of the algorithm extended to configurations not generated by the original model, but related ones. A procedure for integrating the machine learning algorithm into the interpretation of experimental data is given.
The IMPRESSION (Intelligent Machine PREdiction of Shift and Scalar Information Of Nuclei) machine learning system provides an efficient and accurate route to the prediction of NMR parameters from 3-dimensional chemical structures. Here we demonstrate that machine learning predictions, trained on quantum chemical computed values for NMR parameters, are essentially as accurate but computationally much more efficient (tens of milliseconds per molecule) than quantum chemical calculations (hours/days per molecule). Training the machine learning systems on quantum chemical, rather than experimental, data circumvents the need for existence of large, structurally diverse, error-free experimental databases and makes IMPRESSION applicable to solving 3-dimensional problems such as molecular conformation and isomerism
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