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We introduce the Kernel-Elastic Autoencoder (KAE), a self-supervised generative model based on the transformer architecture with enhanced performance for molecular design. KAE is formulated based on two novel loss functions: modified…

Machine Learning · Computer Science 2024-03-26 Haote Li , Yu Shee , Brandon Allen , Federica Maschietto , Victor Batista

Electric vehicles (EVs) play an important role in reducing carbon emissions. As EV adoption accelerates, safety issues caused by EV batteries have become an important research topic. In order to benchmark and develop data-driven methods for…

Battery degradation is governed by complex and randomized cyclic conditions, yet existing modeling and prediction frameworks usually rely on rigid, unchanging protocols that fail to capture real-world dynamics. The stochastic electrical…

Signal Processing · Electrical Eng. & Systems 2025-04-08 Yuqi Li , Han Zhang , Xiaofan Gui , Zhao Chen , Yu Li , Xiwen Chi , Quan Zhou , Shun Zheng , Ziheng Lu , Wei Xu , Jiang Bian , Liquan Chen , Hong Li

Modelling the temperature of Electric Vehicle (EV) batteries is a fundamental task of EV manufacturing. Extreme temperatures in the battery packs can affect their longevity and power output. Although theoretical models exist for describing…

Machine Learning · Computer Science 2022-12-19 Jeyhun Rustamov , Luisa Fennert , Nico Hoffmann

High-concentration aqueous electrolytes have shown promise as candidates for a safer, lower-cost battery system. Ionic conductivity is a key property required in high performing electrolytes; the Advanced Electrolyte Model (AEM) has…

Capacity attenuation is one of the most intractable issues in the current of application of the cells. The disintegration mechanism is well known to be very complex across the system. It is a great challenge to fully comprehend this process…

Artificial Intelligence · Computer Science 2023-08-31 Zhen Zhang , Hongrui Sun , Hui Sun

Cycle life is critically important in applications of rechargeable batteries, but lifetime prediction is mostly based on empirical trends, rather than mathematical models. In practical lithium-ion batteries, capacity fade occurs over…

Chemical Physics · Physics 2012-11-27 Matthew B. Pinson , Martin Z. Bazant

Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…

Chemical Physics · Physics 2025-06-13 Chaoqiang Feng , Bin Jiang

Variational autoencoders (VAEs), as well as other generative models, have been shown to be efficient and accurate for capturing the latent structure of vast amounts of complex high-dimensional data. However, existing VAEs can still not…

Machine Learning · Computer Science 2020-05-25 Alfredo Nazabal , Pablo M. Olmos , Zoubin Ghahramani , Isabel Valera

The degradation process of lithium-ion batteries is intricately linked to their entire lifecycle as power sources and energy storage devices, encompassing aspects such as performance delivery and cycling utilization. Consequently, the…

Machine Learning · Computer Science 2023-08-16 Yue Xiang , Bo Jiang , Haifeng Dai

This thesis is a proof of concept for the potential of Variational Auto-Encoder (VAE) on representation learning of real-world Knowledge Graphs (KG). Inspired by successful approaches to the generation of molecular graphs, we evaluate the…

Machine Learning · Computer Science 2021-01-25 Florian Wolf

Lithium-ion batteries are a key energy storage technology driving revolutions in mobile electronics, electric vehicles and renewable energy storage. Capacity retention is a vital performance measure that is frequently utilized to assess…

Machine Learning · Computer Science 2024-10-10 Michael J. Kenney , Katerina G. Malollari , Sergei V. Kalinin , Maxim Ziatdinov

The Internet of Electric Vehicles (IoEV) envisions a tightly coupled ecosystem of electric vehicles (EVs), charging infrastructure, and grid services, yet it remains vulnerable to cyberattacks, unreliable battery-state predictions, and…

Cryptography and Security · Computer Science 2025-09-17 Meryem Malak Dif , Mouhamed Amine Bouchiha , Abdelaziz Amara Korba , Yacine Ghamri-Doudane

It is of extreme importance to monitor and manage the battery health to enhance the performance and decrease the maintenance cost of operating electric vehicles. This paper concerns the machine-learning-enabled state-of-health (SoH)…

Machine Learning · Computer Science 2021-03-31 Matti Huotari , Shashank Arora , Avleen Malhi , Kary Främling

Identifying molecules that exhibit some pre-specified properties is a difficult problem to solve. In the last few years, deep generative models have been used for molecule generation. Deep Graph Variational Autoencoders are among the most…

Machine Learning · Computer Science 2023-06-09 Davide Rigoni , Nicolò Navarin , Alessandro Sperduti

Fast-charging of lithium-ion batteries is essential for electric vehicle adoption, but aggressive charging can accelerate its degradation and create safety risks. This study investigates a control framework that coordinates charging current…

Systems and Control · Electrical Eng. & Systems 2026-05-26 Frederic Fabry , Alessio Lodge , Robinson Medina , Feye Hoekstra , Steven Wilkins , Madalin Frunzete

Accurate state-of-charge (SOC) estimation is critical for the safe and efficient operation of lithium-ion batteries in battery management systems (BMS). Although data-driven approaches can effectively capture nonlinear battery dynamics,…

Artificial Intelligence · Computer Science 2026-05-12 Khoa Tran , T. Nguyen-Thoi , Vin Nguyen-Thai , Duong Tran Anh , Hung-Cuong Trinh , Tri Le

Aerosol-cloud--radiation interactions remain among the most uncertain components of the Earth's climate system, in partdue to the high dimensionality of aerosol state representations and the difficulty of obtaining complete \textit{in situ}…

Atmospheric and Oceanic Physics · Physics 2025-10-14 Ehsan Saleh , Saba Ghaffari , Jeffrey H. Curtis , Lekha Patel , Peter A. Bosler , Nicole Riemer , Matthew West

Diagnosing the internal state of Li-ion batteries is critical for battery research, operation of real-world systems, and prognostic evaluation of remaining lifetime. By using physics-based models to perform probabilistic parameter…

Data Analysis, Statistics and Probability · Physics 2026-04-06 Malik Hassanaly , Corey R. Randall , Peter J. Weddle , Paul J. Gasper , Conlain Kelly , Tanvir R. Tanim , Kandler Smith

The surging demand for batteries requires advanced battery management systems, where battery capacity modelling is a key functionality. In this paper, we aim to achieve accurate battery capacity prediction by learning from historical…

Machine Learning · Computer Science 2025-01-10 Sara Sameer , Wei Zhang , Xin Lou , Qingyu Yan , Terence Goh , Yulin Gao
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