We present a graph-based machine-learning framework for simulating the time evolution of electronic wavefunctions and densities in quantum systems. Inspired by parallels between time-dependent quantum propagators and spectral graph convolutions, we employ a recursive Chebyshev graph neural network architecture capable of learning the dynamics of electronic processes across a range of external potentials and Hamiltonians. Two model variants are introduced: one that evolves the full complex-valued wavefunction and the other that propagates only the electron density. Both models are trained on trajectory data generated from tight-binding Hamiltonians and a time-dependent electron-phonon coupled system. Our results demonstrate that wavefunction-based models achieve near-exact long-time propagation across static and dynamic regimes, while density-only models maintain strong performance using physics-informed loss functions, even in the absence of phase information. This work lays the foundation for coarse-grained, resolution-independent propagators for electronic dynamics and opens new pathways for scalable quantum simulations in complex molecular and condensed-phase systems.
We present a graph-based machine-learning framework for simulating the time evolution of electronic wavefunctions and densities in quantum systems. Inspired by parallels between time-dependent quantum propagators and spectral graph convolutions, we employ a recursive Chebyshev graph neural network architecture capable of learning the dynamics of electronic processes across a range of external potentials and Hamiltonians. Two model variants are introduced: one that evolves the full complex-valued wavefunction and the other that propagates only the electron density. Both models are trained on trajectory data generated from tight-binding Hamiltonians and a time-dependent electron-phonon coupled system. Our results demonstrate that wavefunction-based models achieve near-exact long-time propagation across static and dynamic regimes, while density-only models maintain strong performance using physics-informed loss functions, even in the absence of phase information. This work lays the foundation for coarse-grained, resolution-independent propagators for electronic dynamics and opens new pathways for scalable quantum simulations in complex molecular and condensed-phase systems.
To accelerate the process of materials design, materials science has increasingly used data driven techniques to extract information from collected data. Specially, machine learning (ML) algorithms, which span the ML discipline, have demonstrated ability to predict various properties of materials with the level of accuracy similar to explicit calculation of quantum mechanical theories, but with significantly reduced run time and computational resources. Within ML, graph neural networks have emerged as an important algorithm within the field of machine learning, since they are capable of predicting accurately a wide range of important physical, chemical and electronic properties due to their higher learning ability based on the graph representation of material and molecular descriptors through the aggregation of information embedded within the graph. In parallel with the development of state of the art classical machine learning applications, the fusion of quantum computing and machine learning have created a new paradigm where classical machine learning model can be augmented with quantum layers which are able to encode high dimensional data more efficiently. Leveraging the structure of existing algorithms, we developed a unique and novel gradient free hybrid quantum classical convoluted graph neural network (HyQCGNN) to predict formation energies of perovskite materials. The performance of our hybrid statistical model is competitive with the results obtained purely from a classical convoluted graph neural network, and other classical machine learning algorithms, such as XGBoost. Consequently, our study suggests a new pathway to explore how quantum feature encoding and parametric quantum circuits can yield drastic improvements of complex ML algorithm like graph neural network.
Describing the dynamics of strong-laser driven open quantum systems is a very challenging task that requires the solution of highly involved equations of motion. While machine learning techniques are being applied with some success to simulate the time evolution of individual quantum states, their use to approximate time-dependent operators (that can evolve various states) remains largely unexplored. In this work, we develop driven (NQP), a universal neural network framework that solves driven-dissipative quantum dynamics by approximating propagators rather than wave functions or density matrices. NQP can handle arbitrary initial quantum states, adapt to various external fields, and simulate long-time dynamics, even when trained on far shorter time windows. Furthermore, by appropriately configuring the external fields, our trained NQP can be transferred to systems governed by different Hamiltonians. We demonstrate the effectiveness of our approach by studying the spin-boson and the three-state transition Gamma models.
Graph Neural Networks (QGNNs) offer a promising approach to combining quantum computing with graph-structured data processing. While classical Graph Neural Networks (GNNs) are scalable and robust, existing QGNNs often lack flexibility due to graph-specific quantum circuit designs, limiting their applicability to diverse real-world problems. To address this, we propose a versatile QGNN framework inspired by GraphSAGE, using quantum models as aggregators to generate quantum-native node embeddings. We integrate inductive representation learning techniques with parameterized quantum convolutional and pooling layers, bridging classical and quantum paradigms. The convolutional layer is flexible, allowing tailored designs for specific tasks. Benchmarked on a node regression task with the QM9 dataset, our framework, using a single minimal circuit for all aggregation steps, handles molecules with varying numbers of atoms without changing qubits or circuit architecture. While classical GNNs achieve higher training performance, our quantum approach remains competitive and often shows enhanced generalization as molecular complexity increases. We also observe faster learning in early training epochs. To mitigate trainability limitations of a single-circuit setup, we extend the framework with multiple quantum aggregators on QM9. Assigning distinct circuits to each hop substantially improves training performance across all cases. Additionally, we numerically demonstrate the absence of barren plateaus as qubit numbers increase, suggesting that the proposed model remains trainable to larger, more complex graph-based problems.
Conventional approaches to simulating quantum many-body dynamics produce a single trajectory: if the Hamiltonian or the initial state is changed, the computation must be re-performed. Recent efforts toward foundation models have begun to address this limitation, yet existing methods transfer across either Hamiltonians or initial states, but not both. In this work, we introduce the Universal Neural Propagator (UNP), a single, unified model that learns the functional mapping from driving protocols to time-evolution propagators. Trained in an entirely self-supervised way, a single UNP model predicts dynamics across a function space of driving protocols and an exponentially large Hilbert space of initial states simultaneously. We benchmark on a two-dimensional driven Ising model and demonstrate the UNP's accuracy and transferability across product and entangled initial states, as well as for both in- and out-of-distribution driving protocols. The UNP remains accurate at system sizes beyond exact diagonalization, and can be efficiently fine-tuned across all initial states using observable data. By shifting the object of learning from quantum states to operators, this work opens a route toward transferable simulation of driven quantum matter.
We propose a framework to learn the time-dependent Hartree–Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Although the entire TDHF Hamiltonian, including the inter-electronic potential, can be computed from first principles, we use this problem as a testbed to develop strategies that can be applied to learn a priori unknown terms that arise in other methods/approaches to quantum dynamics, e.g., emerging problems such as learning exchange–correlation potentials for time-dependent density functional theory. We develop, train, and test three models of the TDHF inter-electronic potential, each parameterized by a four-index tensor of size up to 60 × 60 × 60 × 60. Two of the models preserve Hermitian symmetry, while one model preserves an eight-fold permutation symmetry that implies Hermitian symmetry. Across seven different molecular systems, we find that accounting for the deeper eight-fold symmetry leads to the best-performing model across three metrics: training efficiency, test set predictive power, and direct comparison of true and learned inter-electronic potentials. All three models, when trained on ensembles of field-free trajectories, generate accurate electron dynamics predictions even in a field-on regime that lies outside the training set. To enable our models to scale to large molecular systems, we derive expressions for Jacobian-vector products that enable iterative, matrix-free training.
We propose a framework to learn the time-dependent Hartree-Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Though the entire TDHF Hamiltonian, including the inter-electronic potential, can be computed from first principles, we use this problem as a testbed to develop strategies that can be applied to learn a priori unknown terms that arise in other methods/approaches to quantum dynamics, e.g., emerging problems such as learning exchange-correlation potentials for time-dependent density functional theory. We develop, train, and test three models of the TDHF inter-electronic potential, each parameterized by a four-index tensor of size up to 60×60×60×60. Two of the models preserve Hermitian symmetry, while one model preserves an eight-fold permutation symmetry that implies Hermitian symmetry. Across seven different molecular systems, we find that accounting for the deeper eight-fold symmetry leads to the best-performing model across three metrics: training efficiency, test set predictive power, and direct comparison of true and learned inter-electronic potentials. All three models, when trained on ensembles of field-free trajectories, generate accurate electron dynamics predictions even in a field-on regime that lies outside the training set. To enable our models to scale to large molecular systems, we derive expressions for Jacobian-vector products that enable iterative, matrix-free training.