An open research team developing AI-powered methods for catalyst design, reaction modeling, and data-driven discovery across multi-catalytic/material regimes.
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- XASFit
XASFit PublicXANESFit-Screen is an automated framework for XANES peak fitting and FEFF10-based configuration screening, enabling quantitative structure identification from experimental spectra.
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- AI4C-LitMiner
AI4C-LitMiner PublicDeveloped for AI-driven catalyst discovery, integrating LLM-based knowledge extraction with materials informatics workflows.
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- AI4C-ML
AI4C-ML PublicAI4C-ML is a machine learning intergration for catalyst discovery, enabling atom generation, data-driven prediction of catalytic performance through descriptor engineering, model optimization, and …
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- AI4C-AutoEA
AI4C-AutoEA PublicA GUI-based tool for automated electrochemistry data processing, analysis, and visualization.
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