
Choosing a cleanup or monitoring strategy is difficult when site data are limited and contaminant behavior is uncertain. You need to understand what the evidence supports and which questions remain open.
Use ChemML to interpret your site data, investigate contaminant sources and movement, and compare remediation and site-management options.
ChemML combines machine learning with models of physical and chemical processes. Review sensitivity and uncertainty to see which inputs matter most before choosing your next step.
Representing interactions among many chemical species can require substantial model development and computing resources. The detail you can represent depends on the available data and the questions you need to answer.
Before relying on a prediction, examine how the model represents the processes that control contaminant movement and reactions. These choices can affect estimates of contamination impacts and remediation performance.
Bring your site data, process-informed models, and uncertainty analysis into the same evaluation with ChemML.
ChemML is designed for cloud delivery, with tools to manage and visualize site data and evaluate sensitivity, uncertainty, and decisions. Public and proprietary data connections, computing resources, licensing, and support can be scoped around your project. Where needed, results can be delivered through device and mobile interfaces.
Discuss your site, monitoring data, and remediation questions with our team to explore licensing and consulting options.
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Explore related demos
Try interactive public demos that bring these ideas to life.
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Contaminant Source Identification
Infer when and where a contaminant release may have entered groundwater.
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Groundwater Source Unmixing
Separate mixed groundwater chemistry into understandable source fingerprints.
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Contaminant Decision Support
Compare remediation choices while keeping cost, exposure, and uncertainty visible.
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Model Diagnostics
Calibrate a model and identify influential, uncertain, or poorly constrained inputs.
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Related publications
- ChemML: Physics-Informed AI/ML of Geochemical Datasets for Characterization, Parameterization, and Prediction of Contaminant Transport and Remediation Processes (2023) — V.V. Vesselinov, T.L. Kliphuis — DOE
- Machine learning and shallow groundwater chemistry to identify geothermal prospects in the Great Basin (2022) — B. Ahmmed, V.V. Vesselinov — Renewable Energy
- A comparative study of machine learning models for predicting the state of reactive mixing (2021) — B. Ahmmed et al. — Journal of Computational Physics
- Machine Learning to Discover Mineral Trapping Signatures due to CO2 Injection (2021) — B. Ahmmed et al. — International Journal of Greenhouse Gas Control
- Subsurface energy: Flow and reactive-transport in porous and fractured media (2020) — M.K. Mudunuru et al. — Handbook of Porous Materials (invited), World Scientific Publishers
- Unsupervised Machine Learning Based on Non-Negative Tensor Factorization for Analyzing Reactive-Mixing (2019) — V.V. Vesselinov et al. — Journal of Computational Physics
- Identification of the release sources in advection-diffusion system by machine learning combined with Green function inverse method (2018) — V.G. Stanev et al. — Applied Mathematical Modelling
- Long-term stability of dithionite in alkaline anaerobic aqueous solution (2018) — K. Telfeyan et al. — Applied Geochemistry
- Nonnegative Tensor Factorization for Contaminant Source Identification (2018) — V.V. Vesselinov, B.S. Alexandrov, D. O'Malley — Journal of Contaminant Hydrology
- CHROTRAN 1.0: A mathematical and computational model for in situ heavy metal remediation in heterogeneous aquifers (2017) — S.K. Hansen et al. — Geoscientific Model Development
- Contaminant source identification using semi-supervised machine learning (2017) — V.V. Vesselinov, D. O'Malley, B.S. Alexandrov — Journal of Contaminant Hydrology
- Local equilibrium and retardation revisited (2017) — S.K. Hansen, V.V. Vesselinov — Groundwater
- Contaminant point source localization error estimates as functions of data quantity and model quality (2016) — S.K. Hansen, V.V. Vesselinov — Journal of Contaminant Hydrology
- Push-pull tracer tests: their information content and use for characterizing non-Fickian, mobile-immobile behavior (2016) — S.K. Hansen et al. — Water Resources Research
- Isotopic evidence for reduction of anthropogenic hexavalent chromium in Los Alamos National Laboratory groundwater (2014) — J.M. Heikoop et al. — Chemical Geology
- Data and Model-Driven Decision Support for Environmental Management of a Chromium Plume at Los Alamos National Laboratory (LANL) (2013) — V.V. Vesselinov et al. — Waste Management Symposium, Phoenix, AZ
Related presentations
- Science-informed machine learning for reservoir characterization (2026) — V.V. Vesselinov, T.L. Kliphuis — Computational Methods in Water Resources (CMWR), Bologna, Italy
- BEYOND PROSPECTIVITY MAPS: Multimodal Geospatial AI for Critical Mineral Systems and Geothermal Prospectivity Exploration (2026) — V.V. Vesselinov, T.L. Kliphuis — ML4SEG (Machine Learning for Solid Earth Geosciences and Earthquake Physics), Sicily, Italy
- Imaging Subsurface Reservoirs for Hydrogen, Geothermal, and Critical Minerals: Multi-Physics Imaging and AI-Assisted Interpretation (2026) — V.V. Vesselinov, T.L. Kliphuis — AI for Geological Mapping and Modelling Conference (AIGMM), Utrecht, Netherlands
- ChemML: Understanding groundwater flow and contaminant transport using machine learning (2022) — V.V. Vesselinov, T. Kliphuis — American Geophysical Union, San Juan, Puerto Rico
- Novel machine learning methods and tools for geothermal and geochemical problems (2022) — V.V. Vesselinov, T. Kliphuis — AGU Fall Meeting
- Physics-Informed Machine Learning of Geothermal, Geomechanical, Geochemical Process (2022) — V.V. Vesselinov, T. Kliphuis — AGU Fall Meeting
- Uncertainty quantification and experimental design based on unsupervised machine learning identification of contaminant sources and groundwater types using hydrogeochemical data (2017) — V.V. Vesselinov, D. O'Malley, B. Alexandrov — AGU Fall Meeting
- Prediction of Breakthrough Curves for Conservative and Reactive Transport (2016) — S. Hansen et al. — AGU Fall Meeting
- Model-Assisted Decision Analyses Related to a Chromium Plume at Los Alamos National Laboratory (2015) — V.V. Vesselinov, D. O'Malley, D. Katzman — Waste Management Symposium
- Random dispersion coefficients and Tsallis entropy (2014) — J. Cushman, V.V. Vesselinov, D. O'Malley — AGU Fall Meeting
- Data and Model-Driven Decision Support for Environmental Management of a Chromium Plume at Los Alamos National Laboratory (LANL) (2013) — V.V. Vesselinov et al. — Waste Management Symposium
- What Matters When and Where For Anomalous Dispersion/Diffusion (2013) — D. O'Malley, V.V. Vesselinov — AGU Fall Meeting
- Environmental Management Modeling Activities at Los Alamos National Laboratory (LANL) (2010) — V.V. Vesselinov, et al. — Department of Energy Technical Exchange Meeting, Performance Assessment Community of Practice, Hanford
- Tomographic inverse estimation of aquifer properties based on pressure variations caused by transient water-supply pumping (2008) — V.V. Vesselinov et al. — AGU Meeting