Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...
Herein, machine learning (ML) models using multiple linear regression (MLR), support vector regression (SVR), random forest (RF) and artificial neural network (ANN) are developed and compared to predict the output features viz. specific capacitance (Csp), ...
We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...
Accurate forecasting of photovoltaic (PV) power production is crucial for the integration of more renewable energy sources into the power grid. PV power production is highly intermittent, due to the stochastic cloud behaviour and cloud dynamics. Previous w ...
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...
In inverse problems, the task is to reconstruct an unknown signal from its possibly noise-corrupted measurements. Penalized-likelihood-based estimation and Bayesian estimation are two powerful statistical paradigms for the resolution of such problems. They ...
In this thesis we explore the applications of projective geometry, a mathematical theory of the relation between 3D scenes and their 2D images, in modern learning-based computer vision systems. This is an interesting research question which contradicts the ...
Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...
In this thesis, we study two closely related directions: robustness and generalization in modern deep learning. Deep learning models based on empirical risk minimization are known to be often non-robust to small, worst-case perturbations known as adversari ...
Modern integrated circuits are tiny yet incredibly complex technological artifacts, composed of millions and billions of individual structures working in unison.
Managing their complexity and facilitating their design drove part of the co-evolution of mode ...
