← authors · overview

• DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies
  2023 · 8 citations
• Employing Artificial Intelligence to Steer Exascale Workflows with Colmena
  2024 · 5 citations
• MOFA: Discovering Materials for Carbon Capture with a GenAI- and Simulation-Based Workflow
  2025 · 2 citations
• AI- and HPC-enabled Lead Generation for SARS-CoV-2: Models and Processes to Extract Druglike Molecules Contained in Natural Language Text
  2021 · 1 citations
• Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19
  2021 · 1 citations
• HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data
  2020
• Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates
  2021
• Accelerating Electronic Stopping Power Predictions by 10 Million Times with a Combination of Time-Dependent Density Functional Theory and Machine Learning
  2023