2025
HiPerRAG: High-Performance Retrieval Augmented Generation for Scientific Insights.
CoRR, May, 2025

AdaParse: An Adaptive Parallel PDF Parsing and Resource Scaling Engine.
CoRR, May, 2025

Object Proxy Patterns for Accelerating Distributed Applications.
IEEE Trans. Parallel Distributed Syst., February, 2025

Connecting Large Language Model Agent to High Performance Computing Resource.
CoRR, February, 2025

Employing artificial intelligence to steer exascale workflows with colmena.
Int. J. High Perform. Comput. Appl., 2025

HiPerRAG: High-Performance Retrieval Augmented Generation for Scientific Insights.
Proceedings of the Platform for Advanced Scientific Computing Conference, 2025

2024
BioNeMo Framework: a modular, high-performance library for AI model development in drug discovery.
CoRR, 2024

LSHBloom: Memory-efficient, Extreme-scale Document Deduplication.
CoRR, 2024

MProt-DPO: Breaking the ExaFLOPS Barrier for Multimodal Protein Design Workflows with Direct Preference Optimization.
Proceedings of the International Conference for High Performance Computing, 2024

High Performance Binding Affinity Prediction with a Transformer-Based Surrogate Model.
Proceedings of the IEEE International Parallel and Distributed Processing Symposium, 2024

2023
GenSLMs: Genome-scale language models reveal SARS-CoV-2 evolutionary dynamics.
Int. J. High Perform. Comput. Appl., November, 2023

#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol.
Int. J. High Perform. Comput. Appl., 2023

DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies.
CoRR, 2023

Linking the Dynamic PicoProbe Analytical Electron-Optical Beam Line / Microscope to Supercomputers.
Proceedings of the SC '23 Workshops of The International Conference on High Performance Computing, 2023

2022
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.
J. Chem. Inf. Model., 2022

Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action.
Int. J. High Perform. Comput. Appl., 2022

Coupling streaming AI and HPC ensembles to achieve 100-1000× faster biomolecular simulations.
Proceedings of the 2022 IEEE International Parallel and Distributed Processing Symposium, 2022

2021
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics.
Int. J. High Perform. Comput. Appl., 2021

Achieving 100X faster simulations of complex biological phenomena by coupling ML to HPC ensembles.
CoRR, 2021

Scalable HPC & AI infrastructure for COVID-19 therapeutics.
Proceedings of the PASC '21: Platform for Advanced Scientific Computing Conference, 2021

Stream-AI-MD: streaming AI-driven adaptive molecular simulations for heterogeneous computing platforms.
Proceedings of the PASC '21: Platform for Advanced Scientific Computing Conference, 2021

IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads.
Proceedings of the ICPP 2021: 50th International Conference on Parallel Processing, Lemont, IL, USA, August 9, 2021

2020
Scalable HPC and AI Infrastructure for COVID-19 Therapeutics.
CoRR, 2020