Paper improves gas species identification in complex mixtures using neural networks.
problem Identifying gas species in multi-gas mixtures with high accuracy.
method Multi-label neural networks with optimal thresholding for IR spectroscopy.
result Optimal thresholding improves classification performance over conventional methods.
Currently there is no validated objective measure of pain. Recent neuroimaging studies have explored the feasibility of using functional near-infrared spectroscopy (fNIRS) to measure alterations in brain function in evoked and ongoing pain. In this study, we applied multi-task machine learning methods to derive a pract…
Deep neural networks correct Mie scattering in FTIR spectra of biological samples.
problem Mie scattering obscures biochemically relevant spectral information in FTIR spectra of biological samples.
method Deep neural networks to approximate the preprocessing function that removes Mie scattering.
result The model is faster and more generalizable across different tissue types.
This paper presents a study in task-oriented approach to stroke rehabilitation by controlling a haptic device via near-infrared spectroscopy-based brain-computer interface (BCI). The task is to command the haptic device to move in opposing directions of leftward and rightward movement. Our study consists of data acquis…
New method speeds up NIR spectroscopy calibration by 400x.
problem Efficient preprocessing selection in NIR spectroscopy.
method Operator-adaptive PLS and Ridge regression.
result Significant reduction in fitting time with comparable prediction quality.
Develops a Bayesian non-parametric approach for signal separation with varying components.
problem Signal separation with varying components across different input locations.
method Augments Gaussian Process Latent Variable Models with weighted sums of pure component signals and incorporates priors for linear weights.
result Framework allows for non-linear variations in signals and incorporates useful priors for linear weights.
Bayesian model clusters brain activity time series.
problem Heterogeneous multivariate time series in brain imaging.
method Group-based Bayesian mixture of smoothing splines with covariate effects.
result Distinct brain activity patterns identified.
Novel process model for metabolomics data analysis.
problem Analyzing complex metabolomics data.
method Data-driven and hypothesis-driven data mining approaches using various techniques.
result Demonstrated applicability and strengths of MeKDDaM model.
DenSNet learns electron densities for molecular dynamics, enabling accurate spectroscopic predictions.
problem Lack of accurate electronic observables in MLIPs for molecular dynamics.
method DenSNet uses SE(3)-equivariant neural networks to predict electron densities and total energy.
result DenSNet predicts infrared spectra with excellent agreement to experimental data.
CNNs outperform standard chemometric methods for spectral data classification.
problem Reducing the need for pre-processing steps in spectral data analysis.
method Convolutional neural networks (CNNs) compared with SVMs and PLSR for classification and regression of spectral data.
result CNNs outperform standard chemometric methods, especially for classification tasks.
Identifying homogeneous subgroups of variables can be challenging in high dimensional data analysis with highly correlated predictors. We propose a new method called Hexagonal Operator for Regression with Shrinkage and Equality Selection, HORSES for short, that simultaneously selects positively correlated variables and…
Study generates synthetic fNIRS data and applies machine learning for improved neuroimaging.
problem Scarcity of high-quality fNIRS neuroimaging datasets.
method Synthetic data generation using Monte Carlo simulations and machine learning.
result Improved accuracy and efficiency of fNIRS tomography.
Nuclear magnetic resonance (NMR) spectroscopy exploits the magnetic properties of atomic nuclei to discover the structure, reaction state and chemical environment of molecules. We propose a probabilistic generative model and inference procedures for NMR spectroscopy. Specifically, we use a weighted sum of trigonometric…
ML PCA detects phase transitions in muon spectroscopy data.
problem Detecting phase transitions in materials using muon spectroscopy data.
method Unsupervised Machine Learning (PCA) applied to asymmetry functions.
result PCA method effectively detects phase transitions in muon spectroscopy experiments.
We develop the formal analogue of the Morse theory for a pair of commuting gradient-like vector fields. The resulting algebraic formalism turns out to be very similar to the algebra of the infrared of Gaiotto, Moore and Witten (see [GMW], [KKS]): from a manifold M with the pair of gradient-like commuting vector fields,…
AI enhances cancer diagnostics using spectroscopy.
problem Early and accurate cancer diagnosis.
method Combining AI with spectroscopy-based techniques.
result AI improves cancer diagnostics speed and safety.
This work proposes a novel autoencoder for fusing visible and infrared images.
problem Challenging task to combine spatial and spectral information from visible and infrared images.
method Spatially constrained adversarial autoencoder with residual architecture and adversarial regularizer.
result Generates a more realistic fused image with enhanced spatial and spectral information.
Improved spectroscopy classification with deep learning and synthetic data.
problem Identifying chlorinated solvents in Raman spectra.
method Locally-connected neural network (NN) for binary classification, autoencoder-based outlier detection, and synthetic training data.
result The proposed method outperforms existing algorithms in accuracy and robustness.
This work uses neural density estimation to analyze laser-induced breakdown spectroscopy data, enabling accurate predictions and uncertainty quantification.
problem Inference of probability densities in high-dimensional spectral data is often intractable.
method Normalizing flows on structured spectral latent spaces for density estimation and uncertainty quantification.
result The approach enables generation of realistic spectral samples and accurate prediction of state vectors with well-calibrated uncertainties.
Brain signal variability in the measurements obtained from different subjects during different sessions significantly deteriorates the accuracy of most brain-computer interface (BCI) systems. Moreover these variabilities, also known as inter-subject or inter-session variabilities, require lengthy calibration sessions b…
Nuclear magnetic resonance (NMR) spectroscopy is one of the leading techniques for protein studies. The method features a number of properties, allowing to explain macromolecular interactions mechanistically and resolve structures with atomic resolution. However, due to laborious data analysis, a full potential of NMR …
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects -- typically neglected by conventional quan…
High-dimensional spectroscopy data makes ML models achieve near-perfect accuracy, even when chemical distinctions are absent.
problem Why machine learning models achieve near-perfect accuracy in spectroscopic classification tasks without chemically meaningful features.
method Theoretical analysis grounded in the Feldman-Hajek theorem and concentration of measure, combined with specific experiments on synthetic and real fluorescence spectra.
result Infinitesimal distributional differences in high-dimensional spaces can lead to perfect separability, making models achieve near-perfect accuracy in spectroscopy.
We prove that Nelson's massless scalar field model is infrared divergent in three dimensions. In particular, the Nelson Hamiltonian and the Hamiltonian obtained from Euclidean quantization are not unitarily equivalent. In contrast, for dimensions higher than three the Nelson Hamiltonian has a unique ground state in Foc…
Dynamic Time Warping improves regression accuracy on spectroscopy data.
problem Improving regression accuracy on spectroscopy data with DTW when data is across multiple wavelengths.
method Illustrated DTW's effectiveness on spectroscopy time-series data, showing its benefits in improving regression accuracy when only a single wavelength is considered. DTW combined with k-Nearest Neighbour reveals similarities and differences at the time-series level.
result DTW improves regression accuracy on spectroscopy data, especially when considering a single wavelength.
Active learning improves neutron spectroscopy experiments by automating measurement selection.
problem Efficiently searching for signals in neutron scattering experiments with limited beam time.
method Probabilistic active learning using log-Gaussian processes.
result Automated selection of informative measurements improves experimental efficiency.
Unified Bayesian PINN framework for solving inverse problems in infrared image processing.
problem Solving inverse problems in high-dimensional settings with complex physics.
method Bayesian Physics-Informed Neural Networks (BPINN-IP) framework, incorporating physical laws and uncertainties.
result Unified framework for physical constraints, prior knowledge, and data-driven inference with uncertainty quantification.
This work uses Sylvester normalizing flows for more accurate metabolite quantification in MRS.
problem Challenges in accurate metabolite quantification in MRS due to spectral overlap, low SNR, and artifacts.
method Bayesian inference framework with physics-informed Sylvester normalizing flows.
result Accurate metabolite quantification, well-calibrated uncertainties, and insights into parameter correlations and multi-modal distributions.
PCA improves detection of phase transitions in muon spectroscopy data from various materials.
problem Subtle changes in asymmetry function indicate phase transitions, but existing methods require material-specific knowledge.
method Applied unsupervised PCA to muon spectroscopy asymmetry data from multiple materials.
result PCA can recover phase transition indicators and improve detection of material-specific variations.
The spectroscopy measurement is one of main pathways for exploring and understanding the nature. Today, it seems that racing artificial intelligence will remould its styles. The algorithms contained in huge neural networks are capable of substituting many of expensive and complex components of spectrum instruments. In …
Optimizes tensor completion using geodesics on Segre manifolds.
problem Incomplete tensor data in recommender systems and spectroscopy.
method Riemannian conjugate gradient optimization with explicit geodesic expressions.
result Recovery of tensor decomposition from as little as 10% of data.
Classifies compact radio sources in the Galactic plane using machine learning.
problem Challenges in processing large volumes of radio continuum survey data.
method Produced a curated dataset of ~20,000 images, trained two classifiers: gradient-boosted decision trees and convolutional neural networks.
result High classification accuracy (F1-score>90%) for separating Galactic objects from the extragalactic background.
RAMANMETRIX simplifies Raman spectroscopy data analysis.
problem Complexity of Raman spectroscopy data processing.
method User-friendly software with chemometric analysis workflow.
result Facilitates integration of Raman spectroscopy into clinical routines.
Recognizing an object's material can inform a robot on the object's fragility or appropriate use. To estimate an object's material during manipulation, many prior works have explored the use of haptic sensing. In this paper, we explore a technique for robots to estimate the materials of objects using spectroscopy. We d…
Proposes a method for training Bayesian neural networks using synthetic data from Raman and CARS spectra.
problem Limited real observations in Raman and CARS spectroscopy.
method Log-Gaussian Gamma Processes and Bayesian Neural Networks.
result Trained Bayesian neural networks provide accurate estimates of Raman and CARS spectra with uncertainty quantification.
High-dimensional data common in genomics, proteomics, and chemometrics often contains complicated correlation structures. Recently, partial least squares (PLS) and Sparse PLS methods have gained attention in these areas as dimension reduction techniques in the context of supervised data analysis. We introduce a framewo…
We show, using a theorem of Milnor and Margulis, that string theory on compact negatively curved spaces grows new effective dimensions as the space shrinks, generalizing and contextualizing the results in hep-th/0510044. Milnor's theorem relates negative sectional curvature on a compact Riemannian manifold to exponenti…
According to a recent investigation, an estimated 33-50% of the world's coral reefs have undergone degradation, believed to be as a result of climate change. A strong driver of climate change and the subsequent environmental impact are greenhouse gases such as methane. However, the exact relation climate change has to …
MSFA clusters high-dimensional spatial data using spline-based covariance structures.
problem Clustering high-dimensional spatial data with flexible covariance structures.
method Mixture of spatial factor analyzers with spline-based covariance and matrix variate factor analyzers for dimensionality reduction.
result Proposed models accurately infer and differentiate distinct spatial patterns in tensor-variate data.
Unified method for simultaneous denoising and clustering.
problem Clustering noisy signals.
method Sparse convex wavelet clustering with fusion and group-sparse penalties.
result Unified approach that denoises and clusters simultaneously.
Raman spectroscopy's capability to provide meaningful composition predictions is heavily reliant on a pre-processing step to remove insignificant spectral variation. This is crucial in biofluid analysis. Widespread adoption of diagnostics using Raman requires a robust model which can withstand routine spectra discrepan…
The Zone of Avoidance makes it difficult for astronomers to catalogue galaxies at low latitudes to our galactic plane due to high star densities and extinction. However, having a complete sky map of galaxies is important in a number of fields of research in astronomy. There are many unclassified sources of light in the…
Logistic regression with wavelets achieves bacterial infection detection accuracy.
problem Interpreting complex biomedical signal models for high-stakes decisions.
method Wavelet features and knockoff variables for feature selection.
result Logistic regression outperforms neural networks in bacterial infection detection.
CNN identifies AGN host galaxies from Sloan Digital Sky Survey data.
problem Identifying AGN host galaxies using traditional methods is time-consuming.
method Trained a convolutional neural network on 210,000 galaxies.
result CNN can distinguish AGN host galaxies from non-active galaxies.
Paper analyzes GP derivatives for error propagation in geoscience.
problem Error estimation in Gaussian Process models for geoscience applications.
method Derivative of GP model for error propagation analysis.
result Analytical error propagation formula derived from GP derivatives.
Modernizes higher-dimensional supergravity, linking it to flux quantization.
problem Constructing infrared completions of higher-dimensional supergravity.
method Using differential nonabelian cohomology and super-torsion constraints.
result Equivalence of solutions in different dimensions and flux quantization.
This study assesses the reproducibility of 1H-MRS scans across different vendors and sessions.
problem Lack of harmonization in magnetic resonance spectroscopy protocols among vendors.
method Analysis of CV and ICC for within- and between-sessions, and correlation coefficients for across machines.
result Metabolite concentrations are highly reproducible across different vendors and sessions.
Signals are generally modeled as a superposition of exponential functions in spectroscopy of chemistry, biology and medical imaging. For fast data acquisition or other inevitable reasons, however, only a small amount of samples may be acquired and thus how to recover the full signal becomes an active research topic. Bu…