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• Graph neural networks for materials science and chemistry
  2022 · 746 citations
• SELFIES and the future of molecular string representations
  2022 · 267 citations
• Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space
  2019 · 95 citations
• Accurate GW frontier orbital energies of 134 kilo molecules
  2023 · 22 citations
• On scientific understanding with artificial intelligence
  2022 · 13 citations
• Connectivity Optimized Nested Graph Networks for Crystal Structures
  2023 · 9 citations
• Neural networks trained on synthetically generated crystals can extract structural information from ICSD powder X-ray diffractograms
  2023 · 7 citations
• From absorption spectra to charge transfer in PEDOT nanoaggregates with machine learning
  2019 · 4 citations
• Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AI