arXiv2025
Predicting quantum wavefunction probability distributions is crucial for computational chemistry and materials science, yet machine learning (ML) models often face a trade-off between accuracy and interpretability. This study compares Artificial Neural Networks (ANNs) and Adaptive Neuro-Fuzzy Inference Systems (ANFIS) in modeling quantum probability distributions for the H$_{2}^+$ ion, leveraging data generated via Physics-Informed Neural Networks (PINNs). While ANN achieved superior accuracy (R$^2$ = 0.99 vs ANFIS's 0.95 with Gaussian membership functions), it required over 50x more parameters (2,305 vs 39-45). ANFIS, however, provided unique interpretability: its Gaussian membership functions encoded spatial electron localization near proton positions ($μ= 1.2 A$), mirroring Born probability densities, while fuzzy rules reflected quantum superposition principles. Rules prioritizing the internuclear direction revealed the system's 1D symmetry, aligning with Linear Combination of Atomic Orbitals theory--a novel data-driven perspective on orbital hybridization. Membership function variances ($σ$) further quantified electron delocalization trends, and peak prediction errors highlighted unresolved quantum cusps. The choice of functions critically impacted performance: Gaussian/Generalized Bell outperformed Sigmoid, with errors improving as training data increased, showing scalability. This study underscores the context-dependent value of ML: ANN for precision and ANFIS for interpretable, parameter-efficient approximations that link inputs to physical behavior. These findings advocate hybrid approaches in quantum simulations, balancing accuracy with explainability to accelerate discovery. Future work should extend ANFIS to multi-electron systems and integrate domain-specific constraints (e.g., kinetic energy terms), bridging data-driven models and fundamental physics.