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v0.10.0

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@tjkessler tjkessler released this 02 Aug 00:40
· 78 commits to main since this release
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Heterogeneous-operator completion, matrix-free sparsity, ResDMD MVP,
classical DMD peers, and topology-blind VAMP-2 precursor. Homogeneous
defaults and the 0.9 RelGraph hetero path remain the baseline; shared-(d)
bit-compat is preserved where rectangular maps are not requested.

Added

  • Windowed hetero fit, opt-in reverse-relation synthesis
    (synthesize_reverse_relations / synthesize_reverse_edge_types), and
    continuous hetero dynamics (dynamics_mode="continuous").
  • Per-type latent widths (d_\tau) with rectangular relation maps (K_r);
    joint structural certificate on (\rho(K_{\mathrm{eff}})) (Gershgorin-style
    bound via stability_certificate, distinct from factor-wise proxies).
  • Hetero parity for conformal UQ, GraphKoopmanEnv, hierarchical models
    (multiplex union-bank and typed per-type pooling; hetero fit uses
    hold_perm), and evaluate paths; hetero orbit ties
    (koopman_auto_orbits).
  • Operator flag sparsity="distributed": matrix-free matvec path (Lanczos /
    Arnoldi spectrum with num_modes; multi-step Neumann / fixed-point
    inverse). Distinct from multi-GPU trainer extras.
  • Finite-dictionary ResDMD MVP (koopman_graph.analysis.resdmd) and
    resolvent-norm grid (pseudospectra); tutorial
    examples/40_resdmd_pseudospectra.ipynb. Remains separate from
    diagnostic spectral_residuals.
  • Bayesian Laplace UQ over operator factors (koopman_graph.uq.bayesian)
    and opt-in stochastic latent dynamics; Ulam-style transfer-operator
    baseline.
  • Dask materialization helpers (koopman_graph.distributed.dask_prep,
    [dask] extra) — prep only; no Dask training loop.
  • Classical DMD family peers: fbDMD, tlsDMD, optDMD, streaming DMD,
    depth-2 mrDMD; EDMD Nyström / random-feature approximations.
  • Simplicial-1 / Hodge encode path (encoder="simplicial"); Tier A
    InvariantGeometryEncoder (rotation-invariant features; not equivariant
    (K)).
  • Optional Tier B E3EquivariantEncoder via e3nn ([equivariance]
    extra): steerable encode to invariant scalar latents for linear (K)
    (still not an equivariant operator). Citations: Thomas2018TFN,
    Geiger2022e3nn.
  • Topology-blind VAMP-2 precursor (vamp2_score / LossWeights.vamp2,
    optional [msm] deeptime oracles) — not GraphVAMPnets / MD toolchain.
  • Sphinx: limitations 0.11 roadmap, capabilities / architecture / FAQ /
    API / tutorials updates for the 0.10 surface.

Notes

  • Dense (N\cdot d) (or (\sum_\tau N_\tau d_\tau)) assembly ceilings still
    apply when spectrum / inverse require a dense effective matrix; the
    matrix-free path avoids assembly only under sparsity="distributed".
  • ResDMD MVP is finite-dictionary only (Colbrook & Townsend / related
    residual DMD literature; keys ColbrookTownsend2023ResDMD,
    Colbrook2023ResidualDMD). Do not treat spectral_residuals as ResDMD.
  • VAMP-2 precursor cites Wu & Noé (Wu2020VAMP) and Mardt et al.
    (Mardt2018VAMPnets); it is not a GraphVAMPnets or MSM production stack.
  • 0.11 targets (high level): variable node cardinality / churn, directed
    hypergraph incidence modes, public cross-topology transfer API, sheaf /
    cell TDL, GraphVAMPnets + MD/MSM toolchains, Ray Train as model DDP,
    isotypic symmetry / equivariant (K).