Toward a Cohesive AI and Simulation Software Ecosystem for Scientific Innovation
This work tackles the challenge of software fragmentation for researchers and developers in scientific computing, but it is incremental as it builds on existing initiatives like E4S and Spack.
The paper addresses the need for an integrated software ecosystem that unifies AI and modeling/simulation tools to enhance scientific discovery, proposing recommendations such as standardized environments and collaboration with the DOE to improve compatibility and deployment across high-performance computing systems.
In this paper, we discuss the need for an integrated software stack that unites artificial intelligence (AI) and modeling and simulation (ModSim) tools to advance scientific discovery. The authors advocate for a unified AI/ModSim software ecosystem that ensures compatibility across a wide range of software on diverse high-performance computing systems, promoting ease of deployment, version management, and binary distribution. Key challenges highlighted include balancing the distinct needs of AI and ModSim, especially in terms of software build practices, dependency management, and compatibility. The document underscores the importance of continuous integration, community-driven stewardship, and collaboration with the Department of Energy (DOE) to develop a portable and cohesive scientific software ecosystem. Recommendations focus on supporting standardized environments through initiatives like the Extreme-scale Scientific Software Stack (E4S) and Spack to foster interdisciplinary innovation and facilitate new scientific advancements.