April 4, 2024 — A diverse group of computational chemists is encouraging the research community to embrace a sustainable software ecosystem. That’s the message behind a recent perspective article published in Journal of Chemical Theory and Computation. The authors discuss possible scenarios of how to develop software in the face of a changing computing landscape.
“With more computing power, we can probe additional aspects of chemistry,” said Karol Kowalski, a computational chemist at Pacific Northwest National Laboratory (PNNL) and corresponding author of the paper. “I think computational chemistry will play a big role in developing our understanding of important chemical processes in the 21st century. We can use simulations to help guide and scale experimental studies in a powerful loop.”
Computing paradigms are in transition, and large-scale quantum systems are becoming key to the future of computing. These new technologies will enable researchers to solve different and more complicated chemical problems. But with new opportunities come new challenges, including creating integrated software that can work seamlessly together.
There are a growing number of specialized chemistry software packages aimed at solving specific types of problems. As the questions posed by computational chemistry become more complex, researchers must use different programs to solve them. Combined with changes in computing technologies, the field is at an important juncture for looking to the future.
“We need to ensure that our approaches can take full advantage of new developments in exascale machines, cloud computing and quantum computing,” Kowalski said. “It requires planning for the future and anticipating the new challenges that will arise.”
What is sustainable software?
In the article, the authors defined sustainable software as a system of different software packages that can be assembled and used as a cohesive system to solve a wide range of chemical problems.
“As the questions we ask become more complicated, so does the process of finding suitable techniques to solve them,” said Niri Govind, a PNNL computational chemist and co-author of the paper. “We need to work together across platforms to generate the most meaningful results. To do this effectively, it is necessary to establish standards for the area.”
The computational chemistry ecosystem is a valuable testing ground for new methods. The problems facing computational chemists and their software are not unique to chemistry—they can be found in attempts at scientific modeling. As one of the most respected computing environments in science, the development teams have been in constant contact and collaboration in recent years.
Collaborative efforts and knowledge sharing are key because often a single problem requires the use of multiple types of software to accurately capture the complexity of real-world systems. Often, research teams have a narrow focus while developing software that provides new opportunities to solve specific problems. This increasing complexity of ecosystems leads to increasing collaboration as expertise narrows.
Designing chemistry using computation
Not so long ago, computer chemical simulations served primarily as validators of experimental findings. However, as computing power increased, so did computational chemistry’s ability not only to validate, but also to solve complex problems, conduct and interpret experiments, and enable predictions.
As the range of knowledge that can be gained from computational chemistry has expanded, it has come at a price. The more complicated the simulation, the more computing power and time it takes to arrive at a solution. Planning for the future, the authors argue, requires coping with the growing demands of new problems, adapting to the demands of next-generation computing architectures, and developing full interoperability.
Members of the Institute for Computational and Theoretical Chemistry (CTCI) at PNNL are meeting this challenge through innovative, scalable solutions on current and future computing platforms
“Through CTCI, we have established an institutional framework for the development of the next generation of computational chemistry software for state-of-the-art computational facilities,” said Sotiris Xantheas, director of CTCI and co-author of the paper. “Using a combination of computational science efforts with new scientific tools, artificial intelligence and quantum computing, CTCI is poised to develop next-generation molecular modeling capabilities.”
Sustainable Software Workshop
A perspective article emerged from discussions at the 2022 workshop, “Software Development and Integration for Sustainable Computational Chemistry,” sponsored by the Department of Energy, Office of Science, Division of Chemical, Geosciences, and Biosciences, Program in Computational and Theoretical Chemistry.
There, participants discussed software infrastructure needs and investments to realize the full potential of emerging computing resources. The meeting brought together researchers from across the computational chemistry community.
During the discussions at the workshop, developers realized that they constantly face similar problems of adapting to new computing resources and developing integrable software. Individual teams realized that they could rely on the experiences of others who had already found solutions to emerging problems.
PNNL researchers have continued those conversations, working closely with academia, national laboratory and industry partners to create innovative new tools for scientific discovery through projects such as TEC4 (Transferring Exascale Computational Chemistry to Cloud Computing Environments and New Hardware Technologies) .
The authors agreed that sustainable software development allows the field to evolve more quickly without the need for researchers to constantly reinvent existing fixes. This strategy makes investments more efficient, as collaboration also builds bridges of internal consistency between different programs. The authors recognize the need for continuous software adaptation to meet both scientific and hardware needs.
“This work comes from our current perspective,” Govind said. “This is not a static plan. We must all be ready to accept the new points of view that are being developed.”
About PNNL
Pacific Northwest National Laboratory draws on its distinctive strengths in chemistry, earth sciences, biology, and data science to advance scientific knowledge and meet challenges in sustainable energy and national security. Founded in 1965, PNNL is operated by Battelle for the Department of Energy’s Office of Science, which is the single largest supporter of basic research in the physical sciences in the United States. DOE’s Office of Science is working to solve some of the most pressing challenges of our time.
Source: Beth Mundy, PNNL