Mitigating ‘forever chemicals’ faster with AI and novel modeling techniques

Widespread contamination from per- and polyfluoroalkyl substances (PFAS), often called “forever chemicals,” is a major public health concern that scientists at Los Alamos National Laboratory are addressing with two new tools.

The team created a national-scale risk prediction map that can aid researchers and communities prioritize monitoring and remediation efforts. They also developed a breakthrough framework that combines machine learning, molecular dynamics simulations and experimental analysis to understand how fast PFAS molecules can move through water, soils and sediments.
 
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Why this matters: By integrating these approaches, scientists can better forecast PFAS behavior in groundwater and the environment, as well as accelerate the development of remediation strategies tailored to PFAS’ unique persistence.

• PFAS resist degradation, persist in soil and water, and accumulate in human and ecological systems.
• The compounds have links to some cancers and other diseases, immune system dysfunction and reproductive harm.

How they did it:

• For the risk prediction map, researchers built machine learning models that can integrate national geospatial datasets with environmental and industrial information such as proximity to PFAS-related facilities (manufacturing, military sites, landfills), hydrological connectivity, and soil and geological features that influence contaminant movement.
• For the fate and transport model, researchers trained a regression-based approach by iteratively targeting the most uncertain predictions for additional training. This data-efficient and adaptive process significantly improved model accuracy, reducing prediction error by 88% in estimating the physicochemical properties of PFAS.

Funding: The Laboratory Directed Research and Development program and the U.S. Department of Energy’s Office of Environmental Management

LA-UR-25-31133