A groundbreaking initiative is revolutionizing computational chemistry by harnessing the power of cloud computing to tackle complex scientific problems. Led by the Department of Energy’s Pacific Northwest National Laboratory, in collaboration with Microsoft and other national laboratories and universities, the Transferring Exascale Computational Chemistry to Cloud Computing Environment and Emerging Hardware Technologies (TEC4) project is democratizing access to emerging cloud computing resources.
This innovative approach enables scientists to bundle software as a service with cloud computing resources, providing an agile complement to traditional high-performance computing facilities. According to Karol Kowalski, PNNL computational chemist and lead researcher, this new paradigm allows users to take advantage of different layers of compute, paying only for what’s needed.
Microsoft’s Nathan Baker notes that this collaboration empowers the scientific community to accelerate discovery. The project has already demonstrated significant speed and agility in completing advanced computational chemistry workflows, with potential applications in fields such as environmental remediation and materials science.
Cloud Computing Revolutionizes Computational Chemistry
The Transferring Exascale Computational Chemistry to Cloud Computing Environment and Emerging Hardware Technologies (TEC4) project is pioneering a novel approach to democratize access to emerging cloud computing resources. This innovative endeavor, led by the Department of Energy’s Pacific Northwest National Laboratory, in collaboration with Microsoft and other national laboratories and universities, aims to transition electronic structure methods to widespread use in cloud computing environments.
The cloud has evolved beyond a mere storage platform for photos and documents. The computing industry now provides compute-as-a-service to various industries, including financial and pharmaceutical companies. In this initiative, the research team focused on porting computationally intensive algorithms used to investigate complex chemistry problems into the cloud. This enables researchers to access computing resources for a wider variety of problem-solving, thereby filling an urgent need for energy solutions.
Over the past decade, computational chemistry has demonstrated its ability to solve complex science challenges, guide and interpret experiments, and ultimately enable predictions. The most complex of these challenges are best served by the resources available at DOE’s leadership computing facilities, particularly exascale computing capabilities. However, as tools and techniques have advanced, so has the time and cost of arriving at a solution. The TEC4 team recognized that cloud computing and industry collaboration afford an opportunity to access computing resources for a wider variety of problem-solving.
The research team envisions an ecosystem of use cases from low-tier to high-tier jobs that take advantage of GPU-based computing, now being used extensively for artificial intelligence and machine learning applications. This ecosystem will allow users to take advantage of different layers of compute, paying only for what’s needed and bundling software with compute access. The team is actively recruiting new collaborators both on the developer side and the user side to build a user base to test the new cloud ecosystem.
The collaboration has led to a new course offered at the University of Texas at El Paso, with Central Michigan University and PNNL as collaborators starting in autumn 2024. The goal is to train a cadre of students proficient in using these tools, which will help fill the need for scientists capable of moving computational techniques into the future.
The TEC4 project marks a significant step toward creating an ecosystem where users can access computing resources for a wide range of problem-solving. By empowering the scientific community to accelerate scientific discovery, this collaboration has the potential to revolutionize the field of computational chemistry and address some of the most pressing challenges of our time.
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