This National Science Foundation Project Grant of $536,946 will support research at the University of California, San Diego from September 2022 through August 2025 under the Mathematical and Physical Sciences program (CFDA 47.049). The award will fund the development of rigorous scientific theories and powerful computational tools to model biomolecular interactions. Researchers will design advanced numerical methods to simulate drug and protein binding/unbinding kinetics, incorporating molecular...
The University of California, San Diego (UCSD) has been awarded a $400,000 Project Grant from the National Science Foundation (NSF) Computer and Information Science and Engineering (CISE) program. The grant, awarded on September 1, 2023, with a completion date of August 31, 2026, will fund collaborative research to develop innovative performance engineering techniques for scientific applications in domains such as earthquake hazard modeling and fast Fourier transform calculations. The research...
This National Science Foundation (NSF) Project Grant award under the Computer and Information Science and Engineering (CFDA 47.070) program provides $120,650 from September 1, 2023 to August 31, 2026 to the University of California, Berkeley to develop optimized software for lattice quantum chromodynamics (LQCD) computations on modern GPU-accelerated supercomputer systems. The project aims to advance the computational capabilities for studying the physics of hadron-hadron interactions, including...
The National Science Foundation (NSF) awarded a $224,910 Project Grant under the Computer and Information Science and Engineering (CFDA 47.070) program to the University of California, Santa Barbara (UCSB). The grant, effective from September 1, 2024 to August 31, 2027, supports the development of scalable and automated software tools to simulate and analyze "active dynamics" in complex systems, such as flocks of birds, schools of fish, and networks of cells. The project aims to...
The National Science Foundation (NSF) Division of Mathematical Sciences awarded a $360,935 Project Grant to the University of California, San Diego (UCSD) under the Mathematical and Physical Sciences program (CFDA 47.049). The grant supports the development of accurate and efficient numerical methods for optimal chip layout and sensitivity analysis tools to improve the design and manufacturing of high-performance, power-efficient microprocessors. The project leverages the hierarchical and...
This Project Grant award for $450,000 from the National Science Foundation (NSF) Computer and Information Science and Engineering (CISE) Federal Grant Program (CFDA 47.070) supports the development of a new software tool called PY-MCMD. The software combines molecular dynamics and Monte Carlo simulation methodologies to improve the sampling of molecular configurations and conformations in computational materials science research. The project aims to reduce latency in MC/MD cycles, enable...
The National Science Foundation Office of Advanced Cyberinfrastructure awarded a $333,333.00 Project Grant to the University of California, San Diego (UCSD) under the Computer and Information Science and Engineering program (CFDA 47.070) for the project "COLLABORATIVE RESEARCH: CYBERTRAINING: IMPLEMENTATION: MEDIUM: TRAINING USERS, DEVELOPERS, AND INSTRUCTORS AT THE CHEMISTRY/PHYSICS/MATERIALS SCIENCE INTERFACE". The goal of this 4-year project is to establish a robust U.S.-based...
This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) program provides $273,291 to the University of California, Santa Barbara to develop computational tools that combine machine learning and scientific computing for the exploration and prediction of polymer systems. The goal is to accelerate the discovery of new materials and provide a framework for computationally costly problems across various scientific domains. The research...
The National Science Foundation (NSF) awarded a $359,615 Project Grant under the Computer and Information Science and Engineering (CFDA 47.070) program to the University of California, San Diego (UCSD) for the "COLLABORATIVE RESEARCH: FRAMEWORKS: HPCGPT: ENHANCING COMPUTING CENTER USER SUPPORT WITH HPC-ENRICHED GENERATIVE AI" project. This 3-year effort, starting August 1, 2024, aims to develop HPCGPT, a question answering service that leverages generative AI and integrates real-time...
This $150,000 project grant from the National Science Foundation's Office of Advanced Cyberinfrastructure, under the Computer and Information Science and Engineering program (CFDA 47.070), will support the development of GPU-accelerated first-principles simulation techniques to model exciton dynamics in complex materials systems over three years. Led by the University of Illinois at Urbana-Champaign, the collaborative research effort will implement novel methods for describing quantum-mechanical...
The National Science Foundation (NSF) awarded a $1,464,044 Project Grant under the Computer and Information Science and Engineering program (CFDA 47.070) to the University of California, San Diego (UCSD) from August 1, 2023 to July 31, 2026. The grant supports the development and optimization of the MB-FIT/MBX software infrastructure, an open-source tool designed to advance the field of molecular simulations through machine-learned representations of molecular interactions.
The project involves GPU acceleration of computationally intensive terms in the MBX software, integration with widely used molecular simulation codes like LAMMPS, and enhancement of the iterative electrostatic solver. UCSD is collaborating with the University of Chicago and Louisiana State University on sub-awards focused on GPU porting, interface development, and community outreach through workshops and undergraduate research programs. The project aims to enable more accurate and efficient molecular simulations, foster a vibrant community of users and developers, and promote STEM education and diversity in the field.