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.
Rapid identification of bacteria is essential to prevent the spread of infectious disease, help combat antimicrobial resistance, and improve patient outcomes. Raman optical spectroscopy promises to combine bacterial detection, identification, and antibiotic susceptibility testing in a single step. However, achieving cl…
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.
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…
Machine learning methods have found many applications in Raman spectroscopy, especially for the identification of chemical species. However, almost all of these methods require non-trivial preprocessing such as baseline correction and/or PCA as an essential step. Here we describe our unified solution for the identifica…
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.
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.
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.
Generative models can still learn from contaminated data, but with limitations.
problem How much contamination can generative models tolerate?
method Characterized robustness under contaminated enumerations, proving generation is achievable for all countable collections if contamination fraction converges to zero.
result Generation under contamination is achievable for all countable collections if contamination fraction converges to zero, but dense generation is strictly less robust.
Study online multiclass classification under bandit feedback, extending previous results.
problem Online multiclass classification with bandit feedback, focusing on label space unboundedness.
method Extend Daniely and Helbertal's results, show necessity and sufficiency of Bandit Littlestone dimension for learnability.
result Sequential uniform convergence is necessary but not sufficient for bandit online learnability.
A deterministic apple tasting learner is developed, confirming a conjecture and providing tight bounds for mistake bounds.
problem Determining the learnability of hypothesis classes in binary online classification with apple tasting feedback.
method Developed a deterministic apple tasting learner and proved tight bounds for mistake bounds.
result Deterministic apple tasting is feasible and provides tight bounds for mistake bounds.
The accurate characterization of the business cycles in the nonlinear dynamic financial and economic systems in the time of globalization represents a formidable research problem. The central banks and other financial institutions make their decisions on the minimum capital requirements, countercyclical capital buffer …
Spatially constrained Gaussian mixture models reduce covariance complexity.
problem High dimensionality in finite mixture models for spatial data.
method Spatial covariance constraint with only four free parameters.
result Improves clustering of multi-way spatial data and inference of spatial patterns.
We propose a novel exponentially-modified Gaussian (EMG) mixture residual model. The EMG mixture is well suited to model residuals that are contaminated by a distribution with positive support. This is in contrast to commonly used robust residual models, like the Huber loss or ℓ1, which assume a symmetric contami…
New protocol for online learning with partial feedback, extending classical methods.
problem Learning with partial feedback where only one acceptable label is observed per round.
method Introducing a collection version space to address the lack of direct extension of classical methods.
result Characterization of learnability in set-realizable regime using Partial-Feedback Littlestone dimension and Partial-Feedback Measure Shattering dimension.
Machine learning models simulate molecular spectra and reactions in solvents.
problem Accurate simulation of molecular spectra and reactions in solvent environments.
method Introduced FieldSchNet, a deep neural network for modeling molecular interactions with external fields.
result Demonstrated significant lowering of Claisen rearrangement reaction activation barrier using FieldSchNet.
In biospectroscopy, suitably annotated and statistically independent samples (e. g. patients, batches, etc.) for classifier training and testing are scarce and costly. Learning curves show the model performance as function of the training sample size and can help to determine the sample size needed to train good classi…
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.
This dissertation investigates the use of one-sided classification algorithms in the application of separating hazardous chlorinated solvents from other materials, based on their Raman spectra. The experimentation is carried out using a new one-sided classification toolkit that was designed and developed from the groun…
Proposes VEESA pipeline for interpreting ML models with functional data.
problem Interpreting ML models with functional data inputs for high-consequence applications.
method VEESA pipeline using efPCA and PFI.
result Provides explanation of model's use of functional data variability for prediction.