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• Chemical Space-Informed Machine Learning Models for Rapid Predictions of X-ray Photoelectron Spectra of Organic Molecules
  2024 · 4 citations
• Revving up 13C NMR shielding predictions across chemical space: Benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules
  2020 · 3 citations
• Leveraging the Bias-Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet-Triplet Gap Predictions: A Case for Double-Hybrid DFT
  2025 · 1 citations
• Resolution-vs.-Accuracy Dilemma in Machine Learning Modeling of Electronic Excitation Spectra
  2021 · 1 citations
• Enhancing NMR Shielding Predictions of Atoms-in-Molecules Machine Learning Models with Neighborhood-Informed Representations
  2025
• Genetic optimization of training sets for improved machine learning models of molecular properties
  2016