Kshitij V Mehta Computer Scientist Contact mehtakv@ornl.gov | 865.574.1739 All Publications Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules... MDLoader: A Hybrid Model-driven Data Loader for Distributed Deep Neural Networks Training Deep learning workflow for the inverse design of molecules with specific optoelectronic properties DDStore: Distributed Data Store for Scalable Training of Graph Neural Networks on Large Atomistic Modeling Datasets Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models... Running Ensemble Workflows at Extreme Scale: Lessons Learned and Path Forward Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules... A codesign framework for online data analysis and reduction Official Report on the 2021 Computational and Autonomous Workflows Workshop (CAW 2021)... A Community Roadmap for Scientific Workflows Research and Development... Reusability First: Toward FAIR Workflows... DYFLOW: A flexible framework for orchestrating scientific workflows on supercomputers... The Exascale Framework for High Fidelity coupled Simulations (EFFIS): Enabling whole device modeling in fusion science... Data Federation Challenges in Remote Near-Real-Time Fusion Experiment Data Processing... Visualization as a Service for Scientific Data... ADIOS 2: The Adaptable Input Output System. A framework for high-performance data management... Extending the Publish/Subscribe Abstraction for High-Performance I/O and Data Management at Extreme Scale... Understanding Performance-Quality Trade-offs in Scientific Visualization Workflows with Lossy Compression... A Co-Design Study Of Fusion Whole Device Modeling Using Code Coupling... Understanding Performance-Quality Trade-offs in Scientific Visualization Workflows with Lossy Compression... A Codesign Framework for Online Data Analysis and Reduction... Data Management Challenges of Exascale Scientific Simulations: A Case Study with the Gyrokinetic Toroidal Code and ADIOS... A Vision for Managing Extreme-Scale Data Hoards... Coupling Exascale Multiphysics Applications: Methods and Lessons Learned... Pagination Current page 1 Page 2 Next page ›› Last page Last » Key Links Google Scholar ORCID LinkedIn GitHub