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• Simulation Intelligence: Towards a New Generation of Scientific Methods
  2021 · 71 citations
• MolecularRNN: Generating realistic molecular graphs with optimized properties
  2019 · 56 citations
• Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks
  2023 · 7 citations
• Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects
  2022 · 4 citations
• Machine Learned Hückel Theory: Interfacing Physics and Deep Neural Networks
  2019 · 4 citations
• Transferable Molecular Charge Assignment Using Deep Neural Networks
  2018 · 3 citations
• Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network Potentials
  2025 · 2 citations
• MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows
  2023 · 2 citations
• Impressive computational acceleration by using machine learning for 2-dimensional super-lubricant materials discovery
  2019 · 1 citations
• MolErr2Fix: Benchmarking LLM Trustworthiness in Chemistry via Modular Error Detection, Localization, Explanation, and Revision
  2025
• Applications of Modular Co-Design for De Novo 3D Molecule Generation
  2025