Equivariant Continuous Normalizing Flows with Offline Sampling for Fermionic Ground State Estimation

Quantum Physics arXiv:2607.18486 (quant-ph) [Submitted on 20 Jul 2026] Title:Equivariant Continuous Normalizing Flows with Offline Sampling for Fermionic Ground State Estimation Authors:Sam Cochran, James B. Larsen, Andrew Wray, Michael J. Keiser, Chad Rigetti, Shravan Veerapaneni View a PDF of the paper titled Equivariant Continuous Normalizing Flows with Offline Sampling for Fermionic Ground State Estimation, by Sam Cochran and 5 other authors View PDF HTML (experimental) Abstract:We introduce a framework for fermionic variational Monte Carlo (VMC) in which a continuous normalizing flow (CNF) refines a fixed antisymmetric base wavefunction. The flow is implemented as a permutation-equivariant neural ODE, a smooth, topology-preserving map that learns correlations not captured by the base; equivariance preserves the antisymmetry of the base, so the flow can in principle improve any antisymmetric ansatz that can be sampled efficiently. We demonstrate this using Slater and Jastrow-Slater bases, though more expressive choices are admissible. Exact samples from the flow's Born distribution are obtained by pushing pre-cached base samples through the forward ODE, requiring no Markov chain Monte Carlo (MCMC) at training time. The base samples are generated offline and reused across training batches and runs, decoupling sample generation from parameter optimization and enabling embarrassingly parallel training across multiple GPUs. We introduce three novel permutation-equivariant vector field architectures: Pairwise Deep Sets (PDS), FermiNet Vector Fields (FVF), and Pairwise Deep Sets Gradient (PDSG), each offering a different balance of expressivity and computational cost. We further introduce an augmented dynamics formulation for kinetic energy computation that co-evolves the required derivative quantities as ODE state variables, eliminating differentiation through the ODE trajectory and yielding significant reductions in wall-clock time and memory. Training runs on systems of harmonically trapped spinless electrons demonstrate ground-state energies below CISD reference values. Scaling experiments demonstrate near-ideal strong scaling from 1 to 128 NVIDIA A100s using 32 GPU nodes of NERSC's Perlmutter supercomputer for systems of up to $N = 48$ particles in three dimensions. Comments: Subjects: Quantum Physics (quant-ph) Cite as: arXiv:2607.18486 [quant-ph] (or arXiv:2607.18486v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2607.18486 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Sam Cochran [view email] [v1] Mon, 20 Jul 2026 20:17:13 UTC (651 KB) Full-text links: Access Paper: View a PDF of the paper titled Equivariant Continuous Normalizing Flows with Offline Sampling for Fermionic Ground State Estimation, by Sam Cochran and 5 other authorsView PDFHTML (experimental)TeX Source view license Current browse context: quant-ph new | recent | 2026-07 References & Citations INSPIRE HEP NASA ADSGoogle Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer (What is the Explorer?) Connected Papers Toggle Connected Papers (What is Connected Papers?) Litmaps Toggle Litmaps (What is Litmaps?) scite.ai Toggle scite Smart Citations (What are Smart Citations?) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv (What is alphaXiv?) Links to Code Toggle CatalyzeX Code Finder for Papers (What is CatalyzeX?) DagsHub Toggle DagsHub (What is DagsHub?) GotitPub Toggle Gotit.pub (What is GotitPub?) Huggingface Toggle Hugging Face (What is Huggingface?) ScienceCast Toggle ScienceCast (What is ScienceCast?) Demos Demos Replicate Toggle Replicate (What is Replicate?) Spaces Toggle Hugging Face Spaces (What is Spaces?) Spaces Toggle TXYZ.AI (What is TXYZ.AI?) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower (What are Influence Flowers?) Core recommender toggle CORE Recommender (What is CORE?) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs. Which authors of this paper are endorsers? | Disable MathJax (What is MathJax?)