Papers

• Reaction-network reasoning with frontier models for experimentally confirmed catalyst-selectivity hypotheses (2026)
  Sutanay Choudhury et al.
  4.33
• Predicting Activities in Aqueous Electrolyte Solutions with Hybrid Machine Learning (2026)
  Zeno Romero et al.
  4.33
• Enerzyme: A Framework for Efficient Training of Reactive Neural Network Potentials for Enzyme Catalysis with Application to Methyltransferases (2026)
  Weiliang Luo et al.
  3.45
• Position: The Inevitable Transition to Machine Learning in Quantum Chemistry (2026)
  Karen Sargsyan et al.
  3.45
• Introducing Hybrid Modeling with Time-series-Transformers: A Comparative Study of Series and Parallel Approach in Batch Crystallization (2023)
  Niranjan Sitapure et al.
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• Temporal Subspace Clustering for Molecular Dynamics Data (2024)
  Anna Beer et al.
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