environmental engineers

Abstract: Dooge asked whether hydrology has laws at the catchment scale. We ask whether a low-dimensional system built under physical laws can match the accuracy of neural networks that outperform process-based models on the same inputs. Three laws constrain a lumped catchment model. Conservation makes it a flux-connected storage network, dissipation fixes the sign of every flux and aggregation determines how the unresolved composition enters the fluxes, through effective laws over threshold distributions and a memory of the forcing. These laws admit four kinds of refinement. A parsimonious model under them, CaRT (11 parameters per catchment), is refined in a loop assisted by AI agents. Each refinement addresses an observed deficit through a hypothesis from the literature. The result, CaRT+, has fourteen states, 35 parameters per catchment and no daily neural network. Most refinements follow from aggregation over thresholds or from variables that carry no water but modulate fluxes. On 602 British and 593 US gauged catchments, single CaRT+ models reach median Nash-Sutcliffe efficiencies of 0.863 and 0.765 in held-out years. A stateful LSTM reaches 0.869 and 0.751 and an entity-aware LSTM 0.862 and 0.754, while three-seed LSTM ensembles remain ahead of the CaRT+ ensemble by 0.003-0.012 in median paired NSE. On 505 drier Australian gauged catchments unused in development, single CaRT+ models reach 0.778 against 0.762 and 0.753 for the two LSTMs. The results suggest that catchment-scale laws exist as laws of form, with the constitutive families shared and only their parameters learned.

Abstract: Anaerobic digestion (AD) requires close monitoring of key process variables, including pH, the ratio of volatile organic acids to alkaline buffer capacity and biogas production, to maintain biological stability and prevent process failure. While mechanistic frameworks such as the Anaerobic Digestion Model No. 1 are highly parameterised, computationally expensive, and difficult to calibrate for real-time applications, data-driven Long Short-Term Memory (LSTM) networks offer a potentially more adaptable alternative. However, current data-driven approaches in AD are predominantly limited to single-output architectures that focus solely on production yields, as opposed to simultaneous prediction of vital stability indicators. Furthermore, industrial AD datasets are typically sparse and skewed toward steady-state operations. Baseline evaluations demonstrated this scarcity prevents standard algorithms (Random Forest, XGBoost) and unaugmented LSTMs from recognising the transition to unstable operations, resulting in poor estimation of stability indicators. To overcome these challenges, this study proposes a novel generative data augmentation framework using an LSTM-beta-Variational Autoencoder coupled with a multi-output LSTM (MO-LSTM) soft sensor. By synthesising physically valid sequences of these transitions to unstable operations from one year of full-scale plant data, the method safely populates sparse regions of the feature space. Trained on this augmented dataset, the MO-LSTM achieved robust simultaneous estimation across all targets. This approach mitigates data sparsity, providing a basis for hybrid mechanistic-data-driven modelling and early-warning soft sensors in industrial bioprocesses.

Abstract: The near-field evolution of chemically reactive pollutants in the exhaust plume of a 270 m crude oil tanker is investigated using a high-fidelity Computational Fluid Dynamics (CFD) framework coupled with a Conditional Moment Closure (CMC) turbulence-chemistry interaction model and the CBM-IV atmospheric chemistry scheme. Two complementary approaches, a canonical zero-dimensional CMC (0D-CMC) and a spatially resolved Imperfectly Stirred Reactor Network (ISRN), quantify micromixing effects using information from the CFD flow field. Micromixing strongly modulates the evolution of NO, NO2, O3, and PAN, explaining spatial discrepancies between detailed CFD-CMC results and Gaussian plume estimates. While conventional Gaussian formulations overpredict near-field NO by up to 45% within the first 300 m, they are used here as a contextual reference to highlight where turbulence-chemistry coupling matters. The CFD-CMC-ISRN framework therefore provides a physically consistent basis for integrating micromixing effects into next-generation dispersion and air-quality models. This framework bridges the gap between combustion-derived turbulence-chemistry models and environmental dispersion simulations, enabling improved parameterization of subgrid mixing in regulatory contexts.

Abstract: The scarcity of observed biodegradation reactions constrains the training of product and pathway predictors. We present enviGraph, a framework that generates and curates synthetic reaction data, uses these data to pretrain a graph-to-sequence predictor, and fine-tunes the predictor on observed environmental reactions for product and recursive pathway prediction. Applying inherited environmental transformation rules to structures from PubChem, NORMAN SusDat and EPA DSSTox, followed by curation, produces 776,851 canonical parent-product pairs for pretraining. We compare this dataset with three United States Patent and Trademark Office (USPTO) reaction datasets: USPTO-50K, USPTO-MIT and USPTO-Stereo. We evaluate enviGraph and the sequence-based enviFormer using ten folds split by pathway on the EAWAG Biocatalysis/Biodegradation Database (BBD), regulatory pesticide biodegradation data (Soil) and activated-sludge biodegradation data (Sludge). For both predictors, synthetic pretraining gives the highest BBD mean precision-recall area under the curve (PR-AUC) among the evaluated pretraining datasets for single-generation and multi-generation prediction. enviGraph achieves BBD single-generation PR-AUC of $0.202 \pm 0.050$ with synthetic pretraining, compared with $0.169 \pm 0.065$ for the retrospectively selected strongest USPTO condition, USPTO-Stereo (mean $\pm$ sample standard deviation across folds). Its exact BBD top-1 and top-5 accuracies with synthetic pretraining are 0.355 and 0.594. The strongest USPTO conditions give higher PR-AUC means than synthetic pretraining in most Soil and Sludge comparisons. enviGraph has higher Soil multi-generation PR-AUC means than enviFormer under each of the four main pretraining datasets, and with synthetic pretraining it also leads enviFormer on BBD single-generation PR-AUC and exact top-1 and top-5 accuracy.

Abstract: Anaerobic digestion (AD) models can be challenging to calibrate against real data due to limited practical identifiability, data scarcity, and model complexity. Weighted least squares objective functions and gradient-based solvers using finite differences are often used in literature, but result in suboptimal parameter estimates and large uncertainty bands. This paper identifies the parameters of a reduced-order ADM1 by comparing the frameworks of maximum likelihood estimation (MLE) and Bayesian inference (BI), and quantifies uncertainties of parameters and outputs. Multirate experimental data are taken from a lab-scale AD reactor fed with agricultural substrates and operated at organic loading rates of 3$\,$g VS $\mathrm{m^{-3}d^{-1}}$. Global optima are found via global and gradient-based local search algorithms using forward sensitivities. Enhanced scatter search provides the best global search results. These are refined by the Gauss-Newton algorithm as the best local search, which delivers $R^2$ values of 0.95 for acetic acid and 0.77 for biogas production. BI yields substantially narrower uncertainty bands than MLE and avoids the need for a global search by incorporating prior knowledge about parameter distributions. The search space is captured efficiently by log10 scaling of parameters. Algorithmic details on its implications are provided. Despite a high-resolution lab-scale dataset, the ADM1-specific inhibition parameter $K_\mathrm{I,nh3}$ is practically not identifiable with MLE, and shows a low output sensitivity, whereas a parameter for the effective ion concentration shows superb practical identifiabilty at high confidence with both MLE and BI. The present work lays a scalable base for calibration of nonlinear AD models by providing reliable simulations. It thus advances model-based monitoring and control applications of multirate processes such as agricultural AD plants.

Abstract: The sudden growth in AI data centers is raising numerous environmental concerns. Low-frequency noise pollution is a concern for local residents, that may not just be an annoyance but also carry significant health impacts. An FDTD model of sound propagation over the topography near an AI data center is presented. The topography plays a large role in the level of noise pollution, with areas of sudden elevation on either side of the river near the AI data center more susceptible to high noise levels, while areas further afield largely protected from noise pollution by the topography. Understanding the role that topography plays in noise pollution, and capturing the noise pollution in specific topographies, can help identify areas where noise mitigation strategies might be best employed.

Abstract: Post-wildfire debris flows (PFDFs) are destructive sediment-laden hazards triggered when intense rainfall strikes recently burned terrain, destabilizing hillslopes and threatening infrastructure, local economies, and community safety. Data-driven methods have been proposed to learn predictive patterns directly from historical PFDF observations. However, the current research landscape of data-driven PFDF prediction remains highly fragmented across feature spaces, model architectures, and evaluation protocols, making rigorous comparison and the derivation of scientific insights difficult. Moreover, existing studies lack a systematic investigation into the relative importance of heterogeneous factors (e.g., meteorological conditions, terrain characteristics, soil properties, and burn severity) in triggering PFDF. To address these limitations, we present a unified benchmark for data-driven PFDF prediction, enabling fair and comprehensive evaluation across diverse models and feature configurations. Furthermore, to better understand the underlying drivers of PFDF formation, we propose a reinforcement learning-based feature selection framework that identifies factors whose perturbations render positive and negative events indistinguishable, thereby discovering the regional underlying mechanisms of PFDF occurrence across regions. Our code and benchmark are publicly available at https://github.com/KINDLab-Fly/PFDF-Benchmark.

Abstract: Recovering Partial Differential Equation (PDE) coefficient fields from extremely sparse observations is a severely ill-posed inverse problem for which generative machine learning methods (e.g., diffusion models) have become a leading way to encode the prior. Recent state-of-the-art diffusion solvers lift these priors to function spaces, finding a physics-consistent reconstruction in the output space of the diffusion denoiser. We prove that, in a discontinuous PDE setting, output space methods can result in failure to appropriately minimize the unobserved error with the correct coefficient field. Consequently, we propose Function space Backward-Consistent Sampling (FunBCS), an input space optimization approach for solving PDE problems which aims to find the best input such that the denoiser reconstruction is physics-consistent. We then prove that FunBCS appropriately minimizes the unobserved error, unlike output space optimization methods. Per our theoretical analysis, we also provide insights on how to dynamically allocate the number of input space optimization steps used throughout the sampling process. Our evaluations, across four PDE inverse problems (including the discontinuous Darcy flow), demonstrate that FunBCS reduces the reconstruction error by $27$-$64\%$ while running $1.4$-$2.1\times$ faster when compared to the current state-of-the-art.

Abstract: High-fidelity solubility prediction is fundamental to pharmaceutical development and environmental partitioning, where accurate modeling must couple molecular structure with thermodynamic behavior across diverse chemical environments. However, recent advancements have been dominated by deep learning architectures that often sacrifice physical interpretability for predictive power. We challenge this trend by showing that state-of-the-art performance does not require such non-transparent architectures. To address this, we introduce DISSOLVR, a transparent framework for molecular solubility prediction. In addition, we perform a comprehensive literature review and a benchmarking study against various methods. We show that DISSOLVR approaches the aleatoric limit of experimental uncertainty and achieves OOD generalization through structural invariance, derived by mapping molecules to physically-grounded descriptors. Then, we present an LLM-assisted post-hoc explanation pipeline that bridges the gap between symbolic model artifacts and chemically grounded narratives. Finally, a comparative benchmark of a survey involving 22 expert chemists reveals that expert evaluators provide deep insights.

Abstract: We introduce TWIG (Time-Causal Wavelet Operator for Irregular Graphs), a graph-native neural operator for autoregressive surrogate modeling on static irregular graphs. TWIG transforms each node history into causal multiscale temporal features that separate recent variation from progressively slower memory components, then propagates these features through graph-wavelet operator blocks with gated pointwise channel mixing. The architecture is causal by construction and designed for closed-loop forecasting, where predictions are recursively reused as future inputs. We evaluate TWIG on three irregular-domain forecasting problems spanning regional diffusion, three-dimensional subsurface hydrology, and aerodynamic flow, with graphs ranging from 400 to 5,233 nodes and model capacities from approximately 70k to 10M parameters. TWIG achieves the lowest aggregate rollout errors on the subsurface-hydrology and regional-diffusion benchmarks and ranks second on the 10M-parameter aerodynamic-flow benchmark, behind the GPS Transformer. Across all three settings, TWIG consistently outperforms the corresponding non-time-causal Graph WNO baseline. These results demonstrate that TWIG provides an effective and scalable approach to stable autoregressive forecasting of dynamical fields on irregular graphs.

Abstract: Generative models are increasingly used to solve scientific inverse problems, but existing evaluations still focus primarily on whether a method can produce a single plausible reconstruction. This is insufficient for ill-posed problems, where multiple solutions may be consistent with the same sparse or noisy observations. In these settings, a method can achieve strong pointwise accuracy while still failing to capture the true posterior through mode collapse, overconfident uncertainty, or averaging incompatible solutions. We introduce PosteriorBench, a benchmark for evaluating the distributional accuracy of generative inverse solvers. PosteriorBench evaluates four physics-based inverse problems: Darcy flow inversion, Poisson source recovery, carbon capture and storage, and light transport material inference. For each task, we construct high-fidelity reference posteriors using computationally heavy but established procedures such as rejection sampling and Markov chain Monte Carlo, enabling direct assessment of whether solvers recover the full set of solutions rather than the single best sample. We pair these references with a five-metric posterior evaluation suite: posterior-mean error, posterior-standard-deviation error, maximum mean discrepancy, sliced Wasserstein distance, and radially averaged power-spectrum error. These metrics assess pointwise accuracy, marginal uncertainty, distributional alignment, and global frequency fidelity. The benchmark spans sparse sensing, low-resolution observations, nonlinear forward models, varying noise levels, and multimodal priors, with a unified pipeline for distribution matching and uncertainty quantification. Our experiments reveal substantial distribution-matching gaps across current solvers, while showing that neural operators improve resolution robustness, and guidance weights and generation noise are key to posterior-variance calibration.