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• A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptive
  2022 · 8 citations
• Efficient Generation of Stable Linear Machine-Learning Force Fields with Uncertainty-Aware Active Learning
  2023 · 7 citations
• Maximizing the magnetic anisotropy of Dy complexes by fine tuning organic ligands: A systematic multireference high-throughput exploration of over 30k molecules
  2026
• Efficient training of generative models from multireference simulations and its application to the design of Dy complexes with large magnetic anisotropy
  2026
• Surfing multiple conformation-property landscapes via machine learning: Designing magnetic anisotropy
  2019
• A machine-learning framework for accelerating spin-lattice relaxation simulations
  2024