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Diffusion models have achieved remarkable success in generating high-quality images thanks to their novel training procedures applied to unprecedented amounts of data. However, training a diffusion model from scratch is computationally…

Denoising diffusion models have emerged as one of the most powerful generative models in recent years. They have achieved remarkable success in many fields, such as computer vision, natural language processing (NLP), and bioinformatics.…

DeePore is a deep learning workflow for rapid estimation of a wide range of porous material properties based on the binarized micro-tomography images. By combining naturally occurring porous textures we generated 17700 semi-real 3-D…

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)…

Li$_x$CoO$_2$ based batteries have serious capacity degradation and safety issues when cycling at high-delithiation states but full and consistent mechanisms are still poorly understood. Herein, a global neural network potential (GNNP) is…

A machine learning (ML) based equivariant neural network for constructing distributed charge models (DCMs) of arbitrary resolution, DCM-net, is presented. DCMs efficiently and accurately model the anisotropy of the molecular electrostatic…

New intelligence applications are driving increasing interest in deploying deep neural networks (DNN) in a distributed way. To set up distributed deep learning involves alterations of a great number of the parameter configurations of…

Machine learning potentials (MLPs) achieve near first-principles accuracy but often fail for atomic environments outside the training distribution. Active learning can mitigate this limitation; however, its application to large-scale…

Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…

In recent years, deep learning-based image compression, particularly through generative models, has emerged as a pivotal area of research. Despite significant advancements, challenges such as diminished sharpness and quality in…

A new search for a permanent electric dipole moment (EDM) of the neutron is underway using ultracold neutrons produced and held in a bath of superfluid helium. Attaining the target sensitivity requires maintaining an electric field of…

Physical systems whose dynamics are governed by partial differential equations (PDEs) find applications in numerous fields, from engineering design to weather forecasting. The process of obtaining the solution from such PDEs may be…

The correct assessment of battery states is essential to maximize battery pack performances while ensuring reliable and safe operation. This work introduces EIS2MOD, a novel modelling framework for Li-ion cells based on Distribution of…

Deep learning (DL) has indeed emerged as a powerful tool for rapidly and accurately predicting materials properties from big data, such as the design of current commercial Li-ion batteries. However, its practical utility for multivalent…

In recent advancements in high-fidelity image generation, Denoising Diffusion Probabilistic Models (DDPMs) have emerged as a key player. However, their application at high resolutions presents significant computational challenges. Current…

Recently, diffusion model have demonstrated impressive image generation performances, and have been extensively studied in various computer vision tasks. Unfortunately, training and evaluating diffusion models consume a lot of time and…

Lithium-ion batteries are used to store energy in electric vehicles. Physical models based on electro-chemistry accurately predict the cell dynamics, in particular the state of charge. However, these models are nonlinear partial…

Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…

Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…

Generative AI is a fast-growing area of research offering various avenues for exploration in high-energy nuclear physics. In this work, we explore the use of generative models for simulating electron-proton collisions relevant to…