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Research data supporting "Exponential Scaling Barriers for Variational Quantum Eigensolvers"

Manuel Hagelüken, David A. Kreplin, Florian Wieland, Marco F Huber, Marco Roth

Published Mar 20, 2026• 0 citations
Publisher

Abstract

This data contains additional information on the molecules in the MolVQE-21 benchmark dataset. Further it contains the energy, spin and gradient information for the ADAPT-VQE runs in each ADAPT iteration, which are necessary to generate the figures in "Exponential Scaling Barriers for Variational Quantum Eigensolvers". The file data_format.txt contains additional information about the data structure.This work was supported by the German Federal Ministry of Research, Technology and Space through the project H2Giga-DegradEL3 (grant no. 03HY110D).

DOI
10.5281/zenodo.19051535

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This data contains additional information on the molecules in the MolVQE-21 benchmark dataset. Further it contains the energy, spin and gradient information for the ADAPT-VQE runs in each ADAPT iteration, which are necessary to generate the figures in "Exponential Scaling Barriers for Variational Quantum Eigensolvers". The file data_format.txt contains additional information about the data structure.This work was supported by the German Federal Ministry of Research, Technology and Space through the project H2Giga-DegradEL3 (grant no. 03HY110D).
This repository contains the numerical data and computational codes supporting the results presented in the manuscript: "Engineered non-Gaussian Coherence as a Thermodynamic Resource for Quantum Batteries". The archive (data_QB.zip) includes all datasets, Jupyter notebooks, and figure files required to reproduce the results reported in both the main text and the Supplemental Material. Each figure is organised in a separate directory containing the corresponding data (.txt), code (.ipynb), and generated plots (.png/.pdf). The provided materials are sufficient to reproduce all figures and results without restriction. Detailed instructions and directory structure are described in the accompanying README.txt file. This dataset is made openly available to ensure transparency and reproducibility of the reported results.
Data from the simulations presented in arXiv:2104.00569, and generated with the code published in https://github.com/matteoacrossi/adapt_ic-povm # Instructions The file data.tar contains the following files: hamiltonians_h_chain.pickle hamiltonians_params.json hamiltonians.pickle chemistry.feather h_chain.feather tomography_counts_data.jsonl fidelities_tomo.json The files `hamiltonians*` contain the Hamiltonians considered in the paper, as well as the corresponding exact ground states and example VQE ground states. The files `chemistry.feather` and `h_chain.feather` contain all the results for the molecules and hydrogen chain (respectively). The files `tomography_counts_data.jsonl` and `fidelities_tomo.json` contain (respectively) the raw data for tomographical reconstruction and the fidelities of the reconstructed density matrices used to produce Fig. 5. The files can be processed using the Figures.ipynb file in the linked repository. Please refer to the README.md file for more detail on how to use and reproduce this data
Adaptive variational quantum algorithms like ADAPT-VQE construct tailored ansätze by iteratively selecting operators from a pool using gradient-based criteria. While this avoids oversized parameter spaces, repeatedly scanning the full pool incurs a classical cost that scales linearly with pool size-a major bottleneck for systems with long-range interactions or large operator sets. Here, we reformulate adaptive operator selection as a graph-based decision problem and introduce a graph neural network (GNN) policy that predicts the next entangling operator directly from the interaction graph and state-dependent observables. Training data are generated from exact simulations of disordered long-range spin chains, using gradient magnitudes as supervision signals. The learned policy accurately reproduces the dominant structure of the greedy gradient-based selection rule, significantly outperforming heuristics based solely on interaction strength. Integrated into a variational quantum eigensolver (VQE) workflow, this GNN-VQE approach achieves energy errors close to standard ADAPT-VQE while drastically reducing full-pool gradient evaluations. To test transferability beyond spin models, we evaluate the policy on small active-space molecular benchmarks (LiH and BeH_222). We find the GNN is highly effective as a shortlist generator: exact rescoring over just a few GNN-proposed candidates recovers near-oracle rollout behavior while searching only a small fraction of the pool. These results demonstrate that adaptive circuit construction contains learnable structure that can be exploited to accelerate variational quantum algorithms.
Overview of data provided in support of Towards near-term quantum simulation of materials Contents of this folder: `analyse_materials_results.py`: script used to generate the summary tables and figures presented in the manuscript. `towards_quantum_simulation_data`: raw data used and produced when studying various 3D materials. `towards_quantum_simulation_analysis`: tables (in `.tex` format) and figures (as PDFs) presented in the manuscript. The contents of `towards_quantum_simulation_analysis` were generated by `analyse_materials_results.py`, i.e. the user need not run the script to produce the output files. Users can generate these analyses directly by running ```python analyse_materials_results.py```, though note the following packages will first need to be installed: `pandas >= 1.2.3` `numpy >= 1.23` `seaborn >= 0.11.1` `lfig >= 0.1.3` `matplotlib > 3.7.0` Included data Within `towards_quantum_simulation_data`, there are subfolders for each of the materials described in the manuscript, i.e. `SrVO3`, `GaAs`, `H3S`, `Si`, `Li2CuO2`. Within each material's folder are further subfolders for the `hamiltonian` and `encoding` used to represent the material, as well as subfolders for each of the `algorithms` studied. `hamiltonian`: files which specify the Hamiltonian for the material under study. There are a number of files `interactions.json` Hamiltonian terms in terms of Majorana monomials. `map_majorana_to_mode.json` keys are Majorana indices; values are the mode index to which they are associated. `map_mode_to_group.json` keys are mode indices; values are the group (or site) index to which they are associated. `map_group_to_position.json` keys are group indices; values are the corresponding 3D Cartesian coordinates of the lattice used to represent the material. `stage_data.json` contains key/value pairs of any other fields of interest. `encoding` files which specify the fermionic encoding which is customised for the material under study. `encoding.json` which details the edges of the hybrid compact encoding described in Section VI of the supplementary material. `precompiler.json` contains all the information which permits the encoding construction, including the Hamiltonian terms (`_interactions`) which match those in `hamiltonian/interactions.json`. The same mappings as present in the Hamiltonian data(a.g. `map_group_to_position`). `stage_data.json` contains key/value pairs of any other fields of interest. `algorithms` contains subfolders for each of the algorithms desribed in the manuscript Those explored for circuits depths: `TDSSplitTermsPriorityCircuitDepth` (TDS in the manuscript) `TDSSplitTermsPriorityCircuitDepthNoSwapNetwork` (TDS\*) `VQESplitTerms` (VQE) `VQESplitTermsNoSwapNetwork` (VQE*) each of which contain the files, inside the `circuitry` folder: `circuit_terms.csv`, which lists each individual term, together with their Pauli string and rotation angle, required to construct the corresponding quantum circuit `circuit_layers_to_implement.csv` groups the same terms into layers to achieve parallelism in the circuit. `stage_data.json` contains key/value pairs of any other fields of interest. and those used to compose measurement layers, as outlined in Section VII D of the supplementary material: `MeasurementCommutativity` `MeasurementNaiveQubitwise` `MeasurementNonCrossing` each of which contain the files, inside the `compilation` folder: `layers.csv` lists the terms which may be measured simultaneously to achieve the measurement strategies shown in Table S14. `stage_data.json` contains key/value pairs of any other fields of interest. CSV files In `towards_quantum_simulation_data`, there are unified CSV files containing the results of applying the procedures described in the manuscript to the target materials. `circuit_costs.csv`: results of running the circuit compiler described in the manuscript. `measurements.csv`: results of running the measurement compiler described in the manuscript. These CSVs are used in the analysis script `analyse_materials_results.py` to produce the figures and tables presented in the manuscript.
The Variational Quantum Eigensolver (VQE) is widely regarded as a promising algorithm for calculating ground states of quantum systems that are intractable for classical computers. This promise is typically motivated by the hope of mitigating the exponential growth of Hilbert space with system size. Here we scrutinize how the computational cost of adaptive VQE scales with the size of the target system. We demonstrate that the Rényi entropy derived from classical simulations predicts the required number of adaptive iterations of VQE with high accuracy (R2≈0.99R^2 \approx 0.99R2≈0.99). We validate this on a benchmarking set of more than 20 different molecules with active spaces ranging from four to ten orbitals. For these molecules, we find an exponential scaling of the number of adaptive iterations, and in turn, of the circuit depth with the system size. We therefore conclude that it is unlikely that VQE in its current form is able to simulate large molecular systems with high fidelity without exponential resource requirements.