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• Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release
  2020 · 20 citations
• Protein Folding Neural Networks Are Not Robust
  2021 · 12 citations
• DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies
  2023 · 8 citations
• Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks
  2022 · 5 citations
• Equivariant Graph Neural Operator for Modeling 3D Dynamics
  2024 · 3 citations
• Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds
  2021 · 2 citations
• On the Robustness of AlphaFold: A COVID-19 Case Study
  2023 · 2 citations
• Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats
  2023 · 2 citations
• Automated MCQA Benchmarking at Scale: Evaluating Reasoning Traces as Retrieval Sources for Domain Adaptation of Small Language Models
  2025 · 1 citations
• DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations for Protein Folding
  2019 · 1 citations
• Artificial intelligence techniques for integrative structural biology of intrinsically disordered proteins
  2020
• Coupling streaming AI and HPC ensembles to achieve 100-1000x faster biomolecular simulations
  2021