Bridging Ab Initio Symmetries and Global Nuclear Masses with Interpretable Neural Networks

The prediction of masses of atomic nuclei using machine learning can complement theoretical models and advance the exploration of poorly known domains of the nuclear chart. We propose a machine learning technique based on gated recurrent units (GRU), which have demonstrated competitive performance in nuclear-mass prediction by exploiting long-term dependencies. By integrating multiplicative interactions and product-unit transformations within recurrent units, we report significant improvements in nuclear-mass prediction. Computations are performed in the complex domain to jointly capture amplitude and phase dynamics. For interpolation and temporal-extrapolation tasks based on the atomic mass evaluation (AME2016 and AME2020), the complex additive-multiplicative product-unit gated recurrent unit (AM-PU-GRU) model consistently achieves the lowest prediction errors, with an interpolation RMSE of 0.227 $\pm$ 0.004 MeV and an extrapolation RMSE of 0.179 $\pm$ 0.015 MeV. These results surpass other state-of-the-art machine learning models and also outperform the real-valued GRU baseline and product-unit ablation variants, while remaining robust to different theoretical priors, including WS4 and SEMF. Our findings establish complex-valued product-unit recurrent networks as a new benchmark for sequence-based nuclear-mass prediction.

Low-energy nuclear structure is encoded in a broad body of experimental information across the chart of nuclides. Learning how this information is organized across observables and nuclei can provide a data-driven empirical baseline for theoretical extrapolations and experimental design. Here, we develop held-out ensembles based on NuCLR (Nuclear Co-Learned Representations), a multi-task model of nuclear data, to study charge radii and electric-quadrupole transition strengths. Out-of-fold (OOF) validation shows that shared representation improves performance over single-task learning, yielding a charge-radius $\mathrm{RMS}$ deviation of $0.0147~{\rm fm}$ and a $\mathrm{B(E2)}$ $\mathrm{RMS}$ deviation of $0.192~e^2{\rm b}^2$ across hundreds of nuclides, competitive with state-of-the-art nuclear models. Our error bars estimate the expected prediction accuracy across the nuclear chart, highlighting regions where new data would encode information beyond the learned patterns. NuCLR thus serves as a data-driven surveyor of nuclear structure and a step toward a shared, multi-observable foundation model of the nuclear chart.

We develop a representability-aware and interpolable neural network (NN) framework for predicting two-particle reduced density matrices (2-RDMs). The NN incorporates a subset of representability conditions through its architecture and loss function, and can operate on different momentum meshes, enabling evaluating the representability conditions across multiple meshes, which we call interpolated representability condition. The framework can be used either to predict 2-RDMs on large momentum meshes by interpolating exact results from small meshes, or as a variational 2-RDM ansatz optimized by energy minimization on arbitrary meshes. We apply this approach to the fractional Chern insulator in the one-band projected model of twisted bilayer MoTe$_2$ at twist angle $3.89^\circ$ and hole filling $2/3$. Trained on exact-diagonalization (ED) 2-RDMs from meshes with $12$ or $18$ momentum points using six different NN architectures, the best NN is the residual multilayer perceptron, which predicts the $6\times6$ 2-RDM with $97.07\%-98.18\%$ accuracy relative to the ED 2-RDM but predicts an energy $77.353$ meV above ED ground-state energy. We then variationally optimize the NN on several meshes including $6\times6$, predicting a $6\times 6$ energy of just $0.104$ meV below ED while maintaining $98.94\%-98.96\%$ accuracy. Compared with the conventional boundary-point semidefinite programming, which gives an energy $5.560$ meV below ED with $96.40\%-98.94\%$ accuracy, the NN achieves a more accurate energy and similar accuracy while using only less than 1/20 as many parameters. Eventually, we add a symmetric mesh of $48$ momentum points to the variational optimization of the NN, and provide a prediction of the many-body ground-state energy and the many-body quantum metric on that mesh.