Beyond the Black Box: An Interpretable Machine Learning Framework for Predicting Electronic Structure Microdescriptors and Structure-Performance Relationships in Fe-based Catalytic Systems

Ähnliche Einträge

• TraceGrad: a Framework Learning Expressive SO(3)-equivariant Non-linear Representations for Electronic-Structure Hamiltonian Prediction
  von: Yin, Shi, et al.
  Veröffentlicht: (2024)
• Advancing Universal Deep Learning for Electronic-Structure Hamiltonian Prediction of Materials
  von: Yin, Shi, et al.
  Veröffentlicht: (2025)
• Geometric Deep Learning for Molecular Crystal Structure Prediction
  von: Kilgour, Michael, et al.
  Veröffentlicht: (2023)
• XANE(3): An E(3)-Equivariant Graph Neural Network for Accurate Prediction of XANES Spectra from Atomic Structures
  von: Grizzi, Vitor F., et al.
  Veröffentlicht: (2026)
• Deep Learning for GWP Prediction: A Framework Using PCA, Quantile Transformation, and Ensemble Modeling
  von: Rajapriya, Navin, et al.
  Veröffentlicht: (2024)