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28 积分 2025-04-21 加入
A machine learning and explainable AI framework for adsorption energy prediction via effective representation of the adsorbate chemical environment
4天前
已完结
Insights into the diffusion coefficient and adsorption energy of NH3 in MgCl2 from molecular simulation, experiments, and machine learning
4天前
已完结
Hydrogen adsorption energy trends in Mo/WXY (X, Y = S, Se, Te) regular and Janus TMD monolayers: a first-principles and machine learning study
4天前
已完结
Deciphering heavy metal adsorption capacity of soil based on its physicochemical properties and adsorption reaction time using machine learning
4天前
已完结
Generalizable Descriptors of Highly Sensitive Detection of As(III) over Transition-Metal Single Atoms: A Combined Density Function Theory and Gradient Boosting Regression Approach
24天前
已完结
Main Descriptors To Correlate Structures with the Performances of Electrocatalysts
27天前
已完结
Active learning across intermetallics to guide discovery of electrocatalysts for CO2 reduction and H2 evolution
27天前
已完结
RotNet: A Rotationally Invariant Graph Neural Network for Quantum Mechanical Calculations
1个月前
已完结
Decoupling Analysis of O2 Adsorption on Metal–N–C Single-Atom Catalysts via Data-Driven Descriptors
1个月前
已完结
CatEmbed: A Machine-Learned Representation Obtained via Categorical Entity Embedding for Predicting Adsorption and Reaction Energies on Bimetallic Alloy Surfaces
1个月前
已完结
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