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• 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
• On scientific understanding with artificial intelligence
  2022 · 13 citations
• Curiosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning
  2020 · 11 citations
• Interesting Scientific Idea Generation using Knowledge Graphs and LLMs: Evaluations with 100 Research Group Leaders
  2024 · 11 citations
• Recent advances in the Self-Referencing Embedding Strings (SELFIES) library
  2023 · 3 citations
• Forecasting high-impact research topics via machine learning on evolving knowledge graphs
  2024 · 2 citations
• Towards autonomous quantum physics research using LLM agents with access to intelligent tools
  2025
• Design of quantum optical experiments with logic artificial intelligence
  2021
• Deep Quantum Graph Dreaming: Deciphering Neural Network Insights into Quantum Experiments
  2023