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• Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks
  2021 · 76 citations
• Inorganic synthesis-structure maps in zeolites with machine learning and crystallographic distances
  2023 · 15 citations
• Model-free quantification of completeness, uncertainties, and outliers in atomistic machine learning using information theory
  2024
• Generative Models for Automatic Chemical Design
  2019
• Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks
  2020