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Abstract End‐member mixing analysis (EMMA) is widely used to analyze geoscience data for their end‐members and mixing proportions. Many traditional EMMA methods depend on known end‐members, which are sometimes uncertain or unknown. Unsupervised EMMA methods infer end‐members from data, but many existing ones don't strictly follow necessary constraints and lack full mathematical interpretability. Here, we introduce a novel unsupervised machine learning method, simplex projected gradient descent‐archetypal analysis (SPGD‐AA), which uses the ML model archetypal analysis to infer end‐members intuitively and interpretably without prior knowledge. SPGD‐AA uses extreme corners in data as end‐members or “archetypes,” and represents data as mixtures of end‐members. This method is most suitable for linear (conservative) mixing problems when samples with similar characteristics to end‐members are present in data. Validation on synthetic and real data sets, including river chemistry, deep‐sea sediment elemental composition, and hyperspectral imaging, shows that SPGD‐AA effectively recovers end‐members consistent with domain expertise and outperforms conventional approaches. SPGD‐AA is applicable to a wide range of geoscience data sets and beyond. 

Abstract Near‐term, iterative ecological forecasts can be used to help understand and proactively manage ecosystems. To date, more forecasts have been developed for aquatic ecosystems than other ecosystems worldwide, likely motivated by the pressing need to conserve these essential and threatened ecosystems and increasing the availability of high‐frequency data. Forecasters have implemented many different modeling approaches to forecast freshwater variables, which have demonstrated promise at individual sites. However, a comprehensive analysis of the performance of varying forecast models across multiple sites is needed to understand broader controls on forecast performance. Forecasting challenges (i.e., community‐scale efforts to generate forecasts while also developing shared software, training materials, and best practices) present a useful platform for bridging this gap to evaluate how a range of modeling methods perform across axes of space, time, and ecological systems. Here, we analyzed forecasts from the aquatics theme of the National Ecological Observatory Network (NEON) Forecasting Challenge hosted by the Ecological Forecasting Initiative. Over 100,000 probabilistic forecasts of water temperature and dissolved oxygen concentration for 1–30 days ahead across seven NEON‐monitored lakes were submitted in 2023. We assessed how forecast performance varied among models with different structures, covariates, and sources of uncertainty relative to baseline null models. A similar proportion of forecast models were skillful across both variables (34%–40%), although more individual models outperformed the baseline models in forecasting water temperature (10 models out of 29) than dissolved oxygen (6 models out of 15). These top performing models came from a range of classes and structures. For water temperature, we found that forecast skill degraded with increases in forecast horizons, process‐based models, and models that included air temperature as a covariate generally exhibited the highest forecast performance, and that the most skillful forecasts often accounted for more sources of uncertainty than the lower performing models. The most skillful forecasts were for sites where observations were most divergent from historical conditions (resulting in poor baseline model performance). Overall, the NEON Forecasting Challenge provides an exciting opportunity for a model intercomparison to learn about the relative strengths of a diverse suite of models and advance our understanding of freshwater ecosystem predictability.