Accurate predictions of water temperature are the foundation for many decisions and regulations, with direct impacts on water quality, fishery yields, and power production. Building accurate broad-scale models for lake temperature prediction remains challenging in practice due to the variability in the data distribution across different lake systems monitored by static and time-series data. In this paper, to tackle the above challenges, we propose a novel machine learning based approach for integrating static and time-series data in deep recurrent models, which we call Invertibility-Aware-Long Short-Term Memory(IA-LSTM), and demonstrate its effectiveness in predicting lake temperature. Our proposed method integrates components of the Invertible Network and LSTM to better predict temperature profiles (forward modeling) and infer the static features (i.e., inverse modeling) that can eventually enhance the prediction when static variables are missing. We evaluate our method on predicting the temperature profile of 450 lakes in the Midwestern U.S. and report relative improvement of 4% to capture data heterogeneity and simultaneously outperform baseline predictions by 12% when static features are unavailable.

Accurate prediction of water temperature in streams is critical for monitoring and understanding biogeochemical and ecological processes in streams. Stream temperature is affected by weather patterns (such as solar radiation) and water flowing through the stream network. Additionally, stream temperature can be substantially affected by water releases from man-made reservoirs to downstream segments. In this paper, we propose a heterogeneous recurrent graph model to represent these interacting processes that underlie stream-reservoir networks and improve the prediction of water temperature in all river segments within a network. Because reservoir release data may be unavailable for certain reservoirs, we further develop a data assimilation mechanism to adjust the deep learning model states to correct for the prediction bias caused by reservoir releases. Our evaluation for the Delaware River Basin has demonstrated the superiority of our proposed method over multiple existing methods. We have extensively studied the effect of the data assimilation mechanism under different scenarios.

This paper proposes a new physics-guided machine learning approach that incorporates the scientific knowledge in physics-based models into machine learning models. Physics-based models are widely used to study dynamical systems in a variety of scientific and engineering problems. Although they are built based on general physical laws that govern the relations from input to output variables, these models often produce biased simulations due to inaccurate parameterizations or approximations used to represent the true physics. In this paper, we aim to build a new data-driven framework to monitor dynamical systems by extracting general scientific knowledge embodied in simulation data generated by the physics-based model. To handle the bias in simulation data caused by imperfect parameterization, we propose to extract general physical relations jointly from multiple sets of simulations generated by a physics-based model under different physical parameters. In particular, we develop a spatio-temporal network architecture that uses its gating variables to capture the variation of physical parameters. We initialize this model using a pre-training strategy that helps discover common physical patterns shared by different sets of simulation data. Then we fine-tune it using limited observation data via a contrastive learning process. By leveraging the complementary strength of machine learning and domain knowledge, our method has been shown to produce accurate predictions, use less training samples and generalize to out-of-sample scenarios. We further show that the method can provide insights about the variation of physical parameters over space and time in two domain applications: predicting temperature in streams and predicting temperature in lakes.

Effective training of advanced ML models requires large amounts of labeled data, which is often scarce in scientific problems given the substantial human labor and material cost to collect labeled data. This poses a challenge on determining when and where we should deploy measuring instruments (e.g., in-situ sensors) to collect labeled data efficiently. This problem differs from traditional pool-based active learning settings in that the labeling decisions have to be made immediately after we observe the input data that come in a time series. In this paper, we develop a real-time active learning method that uses the spatial and temporal contextual information to select representative query samples in a reinforcement learning framework. To reduce the need for large training data, we further propose to transfer the policy learned from simulation data which is generated by existing physics-based models. We demonstrate the effectiveness of the proposed method by predicting streamflow and water temperature in the Delaware River Basin given a limited budget for collecting labeled data. We further study the spatial and temporal distribution of selected samples to verify the ability of this method in selecting informative samples over space and time.

This paper proposes a physics-guided machine learning approach that combines machine learning models and physicsbased models to improve the prediction of water flow and temperature in river networks.We first build a recurrent graph network model to capture the interactions among multiple segments in the river network.Then we transfer knowledge from physics-based models to guide the learning of the machine learning model.We also propose a new loss function that balances the performance over different river segments.We demonstrate the effectiveness of the proposed method in predicting temperature and streamflow in a subset of the Delaware River Basin.In particular, the proposed method has brought a 33%/14% accuracy improvement over the state-of-the-art physics-based model and 24%/14% over traditional machine learning models (e.g., LSTM) in temperature/streamflow prediction using very sparse (0.1%) training data.The proposed method has also been shown to produce better performance when generalized to different seasons or river segments with different streamflow ranges.

To simultaneously address the rising need of expressing uncertainties in deep learning models along with producing model outputs which are consistent with the known scientific knowledge, we propose a novel physics-guided architecture (PGA) of neural networks in the context of lake temperature modeling where the physical constraints are hard coded in the neural network architecture. This allows us to integrate such models with state of the art uncertainty estimation approaches such as Monte Carlo (MC) Dropout without sacrificing the physical consistency of our results. We demonstrate the effectiveness of our approach in ensuring better generalizability as well as physical consistency in MC estimates over data collected from Lake Mendota in Wisconsin and Falling Creek Reservoir in Virginia, even with limited training data. We further show that our MC estimates correctly match the distribution of ground-truth observations, thus making the PGA paradigm amenable to physically grounded uncertainty quantification.

We propose a nonlinear manifold learning technique based on deep convolutional autoencoders that is appropriate for model order reduction of physical systems in complex geometries. Convolutional neural networks have proven to be highly advantageous for compressing data arising from systems demonstrating a slow-decaying Kolmogorov $n$-width. However, these networks are restricted to data on structured meshes. Unstructured meshes are often required for performing analyses of real systems with complex geometry. Our custom graph convolution operators based on the available differential operators for a given spatial discretization effectively extend the application space of deep convolutional autoencoders to systems with arbitrarily complex geometry that are typically discretized using unstructured meshes. We propose sets of convolution operators based on the spatial derivative operators for the underlying spatial discretization, making the method particularly well suited to data arising from the solution of partial differential equations. We demonstrate the method using examples from heat transfer and fluid mechanics and show better than an order of magnitude improvement in accuracy over linear methods.