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• Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculations
  2019 · 4 citations
• Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
  2024 · 4 citations
• Steering an Active Learning Workflow Towards Novel Materials Discovery via Queue Prioritization
  2025 · 1 citations
• Empowering Scientific Workflows with Federated Agents
  2025
• ScaffoldGPT: A Scaffold-based GPT Model for Drug Optimization
  2025
• IRNet: A General Purpose Deep Residual Regression Framework for Materials Discovery
  2019
• funcX: A Federated Function Serving Fabric for Science
  2020
• Attention Lens: A Tool for Mechanistically Interpreting the Attention Head Information Retrieval Mechanism
  2023
• LSHBloom: Memory-efficient, Extreme-scale Document Deduplication
  2024