Publications associées à Accelerating the theoretical study of Li-polysulfide adsorption on single-atom catalysts via machine learning approaches

Publications associées (41)

Neuroscience-inspired computer vision and language modeling for behavior analysis

Measuring animal behaviors is a crucial task in a range of scientific applications. Modern approaches with deep neural networks calls for developing solutions that solve a wide range of vision and language tasks. This ubiquitous need for understanding beha ...

EPFL2025

A gentle introduction and tutorial on Deep Generative Models in transportation research

Zhixiong Jin

Deep Generative Models (DGMs) have rapidly advanced in recent years, becoming essential tools in various fields due to their ability to learn data distributions and generate synthetic data. Their importance in transportation research is increasingly recogn ...

2025

Data and scripts for the RaFSIP scheme

Athanasios Nenes, Paraskevi Georgakaki

This repository contains microphysics routines, scripts, and processed data from the Weather Research and Forecasting (WRF) model simulations presented in the paper "RaFSIP: Parameterizing ice multiplication in models using a machine learning approach", by ...

Zenodo2024

Label-Efficient Deep Learning Methods for Event Detection, Object Segmentation and Cell Tracking in Biological Microscopy Images

Benjamin Tobias Gallusser

Microscopy is one of the essential tools to quantify and advance our understanding of living systems. Modern digital microscopes enable measurements at unprecedented spatiotemporal scale, so automated processing methods are required to complete tasks such ...

EPFL2024

Electrochemical devices and computer science: water/thermal management of proton exchange membrane fuel cells and electrolyzers in different scales

Hossein Pourrahmani

The current restrictions on the registration of combustion engines in different countries and the harmful impacts of fossil fuels on the environment and human health have motivated decision-makers to use batteries and/or fuel cells as alternatives for comb ...

EPFL2023

Health Prediction for Lithium-Ion Batteries Under Unseen Working Conditions

Florent Evariste Forest, Yunhong Che

Battery health prediction is significant while challenging for intelligent battery management. This article proposes a general framework for both short-term and long-term predictions of battery health under unseen dynamic loading and temperature conditions ...

Ieee-Inst Electrical Electronics Engineers Inc2024

A pre-fatigue training strategy to stabilize LiCoO2 at high voltage

Lei Zhang, Kangning Zhao

Layered cathodes are among the most promising cathodes for high-energy-density Li-ion batteries, yet hindered by the structural degradation from both bulk strain and surface oxygen loss at high voltage (above 4.5 V). Herein, we report a pre-fatigue trainin ...

Royal Soc Chemistry2024

One-Pass Generation of Multivariate Time Series through Conditional Multivariate Modeling

Florent Evariste Forest

In recent years, exploring deep generative models for generating time series has garnered significant interest within the research community. These models have found wide-ranging applications in areas such as data augmentation, scenario simulation, and the ...

Institute of Electrical and Electronics Engineers Inc.2024

Tuning Pore Size in Graphene in the Angstrom Regime for Highly Selective Ion-Ion Separation

Kumar Varoon Agrawal, Kangning Zhao, Luis Francisco Villalobos Vazquez de la Parra, Heng-Yu Chi, Shaoxian Li, Kuang-Jung Hsu, Mojtaba Chevalier, Wan-Chi Lee

Zero-dimensional pores spanning only a few angstroms in size in two-dimensional materials such as graphene are some of the most promising systems for designing ion-ion selective membranes. However, the key challenge in the field is that so far a crack-free ...

Amer Chemical Soc2024

Flexible free-standing Fe-CoP-NAs/CC nanoarrays for high-performance full lithium-ion batteries

Kangning Zhao

In this study, a flexible, free-standing Fe -doped CoP nanoarrays electrode for superior lithium -ion storage has been successfully fabricated. The electrode combines the advantages of a Fe -doping and a flexible carbon cloth (CC) support, resulting in a h ...

Academic Press Inc Elsevier Science2024

Toward Reliable Human Pose Forecasting With Uncertainty

Alexandre Massoud Alahi, Saeed Saadatnejad, Taylor Ferdinand Mordan

Recently, there has been an arms race of pose forecasting methods aimed at solving the spatio-temporal task of predicting a sequence of future 3D poses of a person given a sequence of past observed ones. However, the lack of unified benchmarks and limited ...

2024

Nanolithography of the nanocorral structure of chemisorbed oxygen atoms on the graphitic lattice

Kumar Varoon Agrawal, Shaoxian Li

Controlled atomic patterning is an attractive tool to fine tune properties of graphitic lattice. Several O-functionalized derivatives of graphitic lattice have been widely studied, e.g., graphene oxide, reduced graphene oxide, and functionalized carbon nan ...

Pergamon-Elsevier Science Ltd2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

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 ...

EPFL2024

Electrochemical-repaired porous graphene membranes for precise ion-ion separation

Kumar Varoon Agrawal, Kangning Zhao, Heng-Yu Chi, Kuang-Jung Hsu, Mojtaba Chevalier, Yueqing Shen, Shuqing Song, Zongyao Zhou

The preparation of atom-thick porous lattice hosting & Aring;-scale pores is attractive to achieve a large ion-ion selectivity in combination with a large ion flux. Graphene film is an ideal selective layer for this if high-precision pores can be incorpora ...

Nature Portfolio2024

Machine learning models for prediction of electrochemical properties in supercapacitor electrodes using MXene and graphene nanoplatelets

Mohammad Khaja Nazeeruddin

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), ...

Elsevier Science Sa2024

Electrochemical Hydrophobic Tri-layer Interface Rendered Mechanically Graded Solid Electrolyte Interface for Stable Zinc Metal Anode

Lei Zhang, Kangning Zhao

The aqueous zinc-ion battery is promising as grid scale energy storage device, but hindered by the instable electrode/electrolyte interface. Herein, we report the lean-water ionic liquid electrolyte for aqueous zinc metal batteries. The lean-water ionic li ...

Wiley-VCH Verlag GmbH2024

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

Sandra Saade

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024

Functionalized Å-scale Pores in Graphene for Carbon Capture

Kuang-Jung Hsu

Single-layer graphene, hosting a high density of functionalized molecular-sieving atom-thick pores, is considered to be an excellent material for gas separation membranes. These functionalized atom-thick pores enable the shortest transport pathway across t ...

EPFL2024

Dynamic Behavior of Spatially Confined Sn Clusters and Its Application in Highly Efficient Sodium Storage with High Initial Coulombic Efficiency

Lei Zhang, Kumar Varoon Agrawal, Kangning Zhao

Advanced battery electrodes require a cautious design of microscale particles with built-in nanoscale features to exploit the advantages of both micro- and nano-particles relative to their performance attributes. Herein, the dynamic behavior of nanosized S ...

Wiley-V C H Verlag Gmbh2024

Mechanistic study on the evolution of vacancies in graphene by oxidation by scanning tunneling microscopy

Shaoxian Li

Nanostructured graphitic materials, including graphene hosting Å to nanometer-sized pores, have attracted attention for various applications such as separations, sensors, and energy storage. Graphene with Å-scale pores is a promising next-generation materi ...

EPFL2023