A concurrent heuristic search iterative process (CHSIP) is used for estimating groundwater pollution sources and aquifer parameters in this work. Frequent calls to carry out a numerical simulation of groundwater pollution have generated a huge calculated load during the CHSIP. Therefore, a valid means to mitigate this is building a substitute to emulate the numerical simulation at a low calculated load. However, there is a complicated nonlinear correlativity between the import and export of the numerical simulation on account of the large quantity of variables. This leads to a poor approach accuracy of the substitute compared to the simulation when using shallow learning methods. Therefore, we first built a stacked autoencoder substitute, using the deep learning method, to boost the approach accuracy of the substitute compared to the numerical simulation. In total, 400 training samples and 100 testing samples for the substitute were collected by employing the Latin hypercube sampling method and running the numerical simulator. The CHSIP was then employed for estimating the groundwater pollution sources and aquifer parameters, and the estimated outcome was obtained when the CHSIP was terminated. The data analysis, including interval estimation and point estimation, was implemented on the MATLAB platform. A relevant hypothetical case is set to verify our approaches, which shows that the CHSIP is helpful for estimating the groundwater pollution source and aquifer parameters and that the stacked autoencoder method can effectively boost the approach precision of the substitute for the simulator.

An informed search strategy based on random statistical analysis was developed for synchronous recognition of groundwater pollution source information and aquifer parameters. An informed search iterative course (ISIC) was accordingly designed, and each iteration included the determination of attempt point and state transition. In this paper, two improvement techniques were first adopted for choosing attempt points and judging state transition in ISIC to improve search efficiency and precision. The first improvement was that the variable radius free search method was applied to choosing the attempt point, and the size of the search radius was constantly adjusted in ISIC, taking the search ergodicity and efficiency into account. The second improvement technique was a Tsallis formula used for state transition judgment, and the controlled factor in the Tsallis formula was regulated continuously so that the search could consider ergodicity and efficiency simultaneously. Furthermore, frequent calls to the groundwater pollution numerical simulator to calculate the likelihood have inflicted a huge computational burden during ISIC. An effective way is to construct a substitute for emulating the simulator with a low calculating load. However, the mapping relation between the import and export of the numerical simulator was complex and had many variables. The precision of the substitute based on shallow learning is low sometimes. Therefore, we adopted the deep learning method and built an improved deep confidence network (DCN) substitute to emulate the highly nonlinear simulator. Finally, the synchronous recognition results for groundwater pollution source information and aquifer parameters were gained when ISIC ceased. The above-mentioned methods were verified in a case involving groundwater pollution. The consequence indicated that the ISIC with an improved DCN substitute can synchronously recognize groundwater pollution source information and aquifer parameters with a high degree of precision and efficiency.

Existing DNAPL groundwater source inversion approaches are confronted with prominent bottlenecks: shallow surrogate models often fail to capture strong nonlinear multiphase flow relationships, traditional heuristic optimizers suffer from premature convergence, and ill-posed equifinality further degrades inversion reliability, together with prohibitive computational costs from repeated multiphase numerical simulation. Taking a typical chemical-contaminated site in Northeast China as the research object, this study establishes a multiphase flow numerical model that fully reproduces the migration and transformation mechanisms of chlorobenzene-based DNAPLs after systematic generalization of the site’s geological and hydrogeological conditions. To drastically cut the computational burden incurred during iterative inversion, high-quality datasets are generated via parameter sensitivity analysis and Latin hypercube sampling, based on which a deep convolutional neural network (DCNN)-driven high-fidelity surrogate model is constructed and embedded into the optimization framework as an equality constraint. A separated nonlinear programming model is formulated to independently quantify pollution source characteristics and hydrogeological parameters, with the objective of minimizing the residual error between field-measured and numerically simulated contaminant concentrations. A hybrid homotopy-particle swarm optimization (HH-PSO) algorithm is further proposed to address the limitations of conventional optimizers, including strong dependence on initial guesses and susceptibility to local optima. On this basis, a closed-loop feedback iteration scheme is developed, where source identification and parameter calibration are implemented alternately with bidirectional constraints and progressive correction to continuously refine and stabilize inversion outputs. This work presents distinct innovations in the methodology, algorithm, and practical application of DNAPL groundwater source inversion. Results from synthetic benchmark cases and on-site field applications demonstrate that the DCNN surrogate model achieves far higher fitting accuracy than shallow learning approaches (e.g., Kriging and support vector regression), with the coefficient of determination R² exceeding 0.99. After the feedback correction iteration procedure, the average relative error for retrieved source locations, release histories, and hydrogeological parameters drops to 3.72%, and the overall computational efficiency is elevated by approximately 99.84%. The integrated simulation–optimization inversion framework proposed in this work integrates monitoring signal denoising, multiphase numerical simulation, deep learning surrogate modeling, hybrid intelligent optimization, and feedback iterative correction. This integrated system effectively resolves core technical bottlenecks in DNAPL groundwater source inversion, such as nonlinear ill-posedness, equifinality induced by mutual interference between source terms and aquifer parameters, prohibitive computational costs of multiphase simulations, and premature convergence of traditional optimization algorithms. The established framework can serve as a robust theoretical foundation and technical tool for rapid, precise source tracing, pollution liability confirmation, and remediation design at complex contaminated sites.