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Bayesian neural networks (BNNs) have recently gained popularity due to their ability to quantify model uncertainty. However, specifying a prior for BNNs that captures relevant domain knowledge is often extremely challenging. In this work,…
The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…
Machine learning methods are increasingly adopted in communications problems, particularly those arising in next generation wireless settings. Though seen as a key climate mitigation and societal adaptation enabler, communications related…
In this paper we propose a one-dimensional convolutional neural network (CNN)-based state of charge estimation algorithm for electric vehicles. The CNN is trained using two publicly available battery datasets. The influence of different…
Some machine learning applications require continual learning - where data comes in a sequence of datasets, each is used for training and then permanently discarded. From a Bayesian perspective, continual learning seems straightforward:…
In the drug discovery process, where experiments can be costly and time-consuming, computational models that predict drug-target interactions are valuable tools to accelerate the development of new therapeutic agents. Estimating the…
The use of credit cards has recently increased, creating an essential need for credit card assessment methods to minimize potential risks. This study investigates the utilization of machine learning (ML) models for credit card default…
This paper proposes a deep learning-based optimal battery management scheme for frequency regulation (FR) by integrating model predictive control (MPC), supervised learning (SL), reinforcement learning (RL), and high-fidelity battery…
Battery health estimation is fundamental to ensure battery safety and reduce cost. However, achieving accurate estimation has been challenging due to the batteries' complex nonlinear aging patterns and capacity regeneration phenomena. In…
High-dimensional feature selection arises in many areas of modern science. For example, in genomic research we want to find the genes that can be used to separate tissues of different classes (e.g. cancer and normal) from tens of thousands…
Understanding and accurately predicting hydrogen diffusion in materials is challenging due to the complex interactions between hydrogen defects and the crystal lattice. These interactions span large length and time scales, making them…
Because of the fast advance rate and the improved personnel safety, tunnel boring machines (TBMs) have been widely used in a variety of tunnel construction projects. The dynamic modeling of TBM load parameters (including torque, advance…
Predicting lithium-ion battery lifetime is one of the greatest unsolved problems in battery research right now. Recent years have witnessed a surge in lifetime prediction papers using physics-based, empirical, or data-driven models, most of…
Accurate prediction of thermal runaway in lithium-ion batteries is essential for ensuring the safety, efficiency, and reliability of modern energy storage systems. Conventional data-driven approaches, such as Long Short-Term Memory (LSTM)…
Despite exceptional predictive performance of Deep sequence models (DSMs), the main concern of their deployment centers around the lack of uncertainty awareness. In contrast, probabilistic models quantify the uncertainty associated with…
Battery aging is a natural process that contributes to capacity and power fade, resulting in a gradual performance degradation over time and usage. State of Charge (SOC) and State of Health (SOH) monitoring of an aging battery poses a…
The growing penetration of renewable and distributed generation is transforming power systems and challenging conventional protection schemes that rely on fixed settings and local measurements. Machine learning (ML) offers a data-driven…
The optimization of atomic structures plays a pivotal role in understanding and designing materials with desired properties. However, conventional computational methods often struggle with the formidable task of navigating the vast…
The solvation free energy of organic molecules is a critical parameter in determining emergent properties such as solubility, liquid-phase equilibrium constants, and pKa and redox potentials in an organic redox flow battery. In this work,…
Solar photovoltaic (PV) technology has merged as an efficient and versatile method for converting the Sun's vast energy into electricity. Innovation in developing new materials and solar cell architectures is required to ensure lightweight,…