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Exploring the limitations of common approximations in modeling non-covalent interactions at the nanoscale, revealing complex scaling behaviors and the need for advanced quantum-mechanical methods.
Explore quantum walk algorithms, efficient implementations, and potential applications in scientific computation with insights on quantum circuit design for various graph types.
Explore neural cross-frequency coupling functions, focusing on delta-alpha interactions in resting state, anesthesia, and sleep. Discover how Bayesian inference reveals functional mechanisms of brainwave oscillations.
Explore profiler-guided optimization techniques for enhancing software performance, with insights from NVIDIA expert Evan Weinberg at IPAM's Exascale Co-design workshop.
Explore GPU performance optimization techniques using the Chain Benchmark in LAMMPS, presented by Stan Moore from Sandia National Laboratories at IPAM's workshop on Exascale Co-design.
Explore neural network interatomic potentials in atomistic simulations, their advantages over traditional methods, and challenges in widespread adoption across research domains.
Explore AI-driven methods for discovering novel superconductors, including data augmentation, ultra-fast machine-learning potentials, and symbolic regression to improve predictive equations for superconducting transition temperatures.
Explore Flux, a next-gen resource manager for HPC, offering advanced scheduling, standardized interfaces, and nested instance capabilities for improved scientific workflows.
Explore adaptive computing and multi-fidelity learning for efficient optimization and uncertainty quantification in complex scientific workflows, with applications and scaling challenges discussed.
Explore real-time data analysis for X-ray Free Electron Laser experiments using high-performance computing, focusing on challenges, workflow design, and performance insights for future scientific applications.
Discover cuNumeric: a NumPy replacement enabling Python applications to scale across multiple nodes and leverage GPU acceleration for enhanced performance and dataset handling.
Explore Snakemake for sustainable data analysis, enabling transparency, reproducibility, and adaptability in scientific workflows and computational research.
Explore X-ray micro-tomography at ALS and NERSC's "superfacility," enabling 3D micron-resolution imaging for diverse scientific applications, from earth science to biology, with advanced data processing workflows.
Explore machine learning techniques for atomic-scale modeling, addressing challenges in chemical diversity and integrating functional properties beyond interatomic potentials for advanced materials simulation.
Revolutionizing catalysis through automated multiscale modeling and active exploration of chemical space, accelerating material discovery and optimizing processes from first principles to reactor scale.
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