Hoshin V. Gupta

Chaopeng Shen, Alison P. Appling, Pierre Gentine et al.

Process-Based Modeling (PBM) and Machine Learning (ML) are often perceived as distinct paradigms in the geosciences. Here we present differentiable geoscientific modeling as a powerful pathway toward dissolving the perceived barrier between them and ushering in a paradigm shift. For decades, PBM offered benefits in interpretability and physical consistency but struggled to efficiently leverage large datasets. ML methods, especially deep networks, presented strong predictive skills yet lacked the ability to answer specific scientific questions. While various methods have been proposed for ML-physics integration, an important underlying theme -- differentiable modeling -- is not sufficiently recognized. Here we outline the concepts, applicability, and significance of differentiable geoscientific modeling (DG). "Differentiable" refers to accurately and efficiently calculating gradients with respect to model variables, critically enabling the learning of high-dimensional unknown relationships. DG refers to a range of methods connecting varying amounts of prior knowledge to neural networks and training them together, capturing a different scope than physics-guided machine learning and emphasizing first principles. Preliminary evidence suggests DG offers better interpretability and causality than ML, improved generalizability and extrapolation capability, and strong potential for knowledge discovery, while approaching the performance of purely data-driven ML. DG models require less training data while scaling favorably in performance and efficiency with increasing amounts of data. With DG, geoscientists may be better able to frame and investigate questions, test hypotheses, and discover unrecognized linkages.

Mohammad A. Farmani, Hoshin V. Gupta, Ali Behrangi et al.

Machine learning models can achieve high predictive accuracy in hydrological applications but often lack physical interpretability. The Mass-Conserving Perceptron (MCP) provides a physics-aware artificial intelligence (AI) framework that enforces conservation principles while allowing hydrological process relationships to be learned from data. In this study, we investigate how progressively embedding physically meaningful representations of hydrological processes within a single MCP storage unit improves predictive skill and interpretability in rainfall-runoff modeling. Starting from a minimal MCP formulation, we sequentially introduce bounded soil storage, state-dependent conductivity, variable porosity, infiltration capacity, surface ponding, vertical drainage, and nonlinear water-table dynamics. The resulting hierarchy of process-aware MCP models is evaluated across 15 catchments spanning five hydroclimatic regions of the continental United States using daily streamflow prediction as the target. Results show that progressively augmenting the internal physical structure of the MCP unit generally improves predictive performance. The influence of these process representations is strongly hydroclimate dependent: vertical drainage substantially improves model skill in arid and snow-dominated basins but reduces performance in rainfall-dominated regions, while surface ponding has comparatively small effects. The best-performing MCP configurations approach the predictive skill of a Long Short-Term Memory benchmark while maintaining explicit physical interpretability. These results demonstrate that embedding hydrological process constraints within AI architectures provides a promising pathway toward interpretable and process-aware rainfall-runoff modeling.

Yuan-Heng Wang, Hoshin V. Gupta

Due largely to challenges associated with physical interpretability of machine learning (ML) methods, and because model interpretability is key to credibility in management applications, many scientists and practitioners are hesitant to discard traditional physical-conceptual (PC) modeling approaches despite their poorer predictive performance. Here, we examine how to develop parsimonious minimally-optimal representations that can facilitate better insight regarding system functioning. The term minimally-optimal indicates that the desired outcome can be achieved with the smallest possible effort and resources, while parsimony is widely held to support understanding. Accordingly, we suggest that ML-based modeling should use computational units that are inherently physically-interpretable, and explore how generic network architectures comprised of Mass-Conserving-Perceptron can be used to model dynamical systems in a physically-interpretable manner. In the context of spatially-lumped catchment-scale modeling, we find that both physical interpretability and good predictive performance can be achieved using a distributed-state network with context-dependent gating and information sharing across nodes. The distributed-state mechanism ensures a sufficient number of temporally-evolving properties of system storage while information-sharing ensures proper synchronization of such properties. The results indicate that MCP-based ML models with only a few layers (up to two) and relativity few physical flow pathways (up to three) can play a significant role in ML-based streamflow modelling.

Yuan-Heng Wang, Hoshin V. Gupta

We investigate the applicability of machine learning technologies to the development of parsimonious, interpretable, catchment-scale hydrologic models using directed-graph architectures based on the mass-conserving perceptron (MCP) as the fundamental computational unit. Here, we focus on architectural complexity (depth) at a single location, rather than universal applicability (breadth) across large samples of catchments. The goal is to discover a minimal representation (numbers of cell-states and flow paths) that represents the dominant processes that can explain the input-state-output behaviors of a given catchment, with particular emphasis given to simulating the full range (high, medium, and low) of flow dynamics. We find that a HyMod Like architecture with three cell-states and two major flow pathways achieves such a representation at our study location, but that the additional incorporation of an input-bypass mechanism significantly improves the timing and shape of the hydrograph, while the inclusion of bi-directional groundwater mass exchanges significantly enhances the simulation of baseflow. Overall, our results demonstrate the importance of using multiple diagnostic metrics for model evaluation, while highlighting the need for properly selecting and designing the training metrics based on information-theoretic foundations that are better suited to extracting information across the full range of flow dynamics. This study sets the stage for interpretable regional-scale MCP-based hydrological modeling (using large sample data) by using neural architecture search to determine appropriate minimal representations for catchments in different hydroclimatic regimes.

Christian A. Scholbeck, Julia Moosbauer, Giuseppe Casalicchio et al.

We argue that interpretations of machine learning (ML) models or the model-building process can be seen as a form of sensitivity analysis (SA), a general methodology used to explain complex systems in many fields such as environmental modeling, engineering, or economics. We address both researchers and practitioners, calling attention to the benefits of a unified SA-based view of explanations in ML and the necessity to fully credit related work. We bridge the gap between both fields by formally describing how (a) the ML process is a system suitable for SA, (b) how existing ML interpretation methods relate to this perspective, and (c) how other SA techniques could be applied to ML.

Mohammad Reza Ehsani, Ariyan Zarei, Hoshin V. Gupta et al.

Accurate and timely estimation of precipitation is critical for issuing hazard warnings (e.g., for flash floods or landslides). Current remotely sensed precipitation products have a few hours of latency, associated with the acquisition and processing of satellite data. By applying a robust nowcasting system to these products, it is (in principle) possible to reduce this latency and improve their applicability, value, and impact. However, the development of such a system is complicated by the chaotic nature of the atmosphere, and the consequent rapid changes that can occur in the structures of precipitation systems In this work, we develop two approaches (hereafter referred to as Nowcasting-Nets) that use Recurrent and Convolutional deep neural network structures to address the challenge of precipitation nowcasting. A total of five models are trained using Global Precipitation Measurement (GPM) Integrated Multi-satellitE Retrievals for GPM (IMERG) precipitation data over the Eastern Contiguous United States (CONUS) and then tested against independent data for the Eastern and Western CONUS. The models were designed to provide forecasts with a lead time of up to 1.5 hours and, by using a feedback loop approach, the ability of the models to extend the forecast time to 4.5 hours was also investigated. Model performance was compared against the Random Forest (RF) and Linear Regression (LR) machine learning methods, and also against a persistence benchmark (BM) that used the most recent observation as the forecast. Independent IMERG observations were used as a reference, and experiments were conducted to examine both overall statistics and case studies involving specific precipitation events. Overall, the forecasts provided by the Nowcasting-Net models are superior, with the Convolutional Nowcasting Network with Residual Head (CNC-R) achieving 25%, 28%, and 46% improvement in the test ...