modax-solvers 0.0.3__tar.gz
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- modax_solvers-0.0.3/LICENSE +21 -0
- modax_solvers-0.0.3/PKG-INFO +611 -0
- modax_solvers-0.0.3/README.md +578 -0
- modax_solvers-0.0.3/modax/__init__.py +5 -0
- modax_solvers-0.0.3/modax/_codegen.py +37 -0
- modax_solvers-0.0.3/modax/_jax_common.py +111 -0
- modax_solvers-0.0.3/modax/_jax_numba_custom_call.py +371 -0
- modax_solvers-0.0.3/modax/_numba_common.py +188 -0
- modax_solvers-0.0.3/modax/_sensitivity.py +469 -0
- modax_solvers-0.0.3/modax/_sparse_direct.py +639 -0
- modax_solvers-0.0.3/modax/_sparsity.py +230 -0
- modax_solvers-0.0.3/modax/rodas5P.py +1290 -0
- modax_solvers-0.0.3/modax/tsit5.py +713 -0
- modax_solvers-0.0.3/modax_solvers.egg-info/PKG-INFO +611 -0
- modax_solvers-0.0.3/modax_solvers.egg-info/SOURCES.txt +28 -0
- modax_solvers-0.0.3/modax_solvers.egg-info/dependency_links.txt +1 -0
- modax_solvers-0.0.3/modax_solvers.egg-info/requires.txt +16 -0
- modax_solvers-0.0.3/modax_solvers.egg-info/top_level.txt +1 -0
- modax_solvers-0.0.3/pyproject.toml +151 -0
- modax_solvers-0.0.3/setup.cfg +4 -0
- modax_solvers-0.0.3/tests/test_enzyme_jacobian.py +138 -0
- modax_solvers-0.0.3/tests/test_examples.py +323 -0
- modax_solvers-0.0.3/tests/test_nonautonomous.py +85 -0
- modax_solvers-0.0.3/tests/test_save_hook.py +104 -0
- modax_solvers-0.0.3/tests/test_sensitivity.py +521 -0
- modax_solvers-0.0.3/tests/test_solver_options.py +93 -0
- modax_solvers-0.0.3/tests/test_solver_vmap.py +154 -0
- modax_solvers-0.0.3/tests/test_solvers.py +90 -0
- modax_solvers-0.0.3/tests/test_sparse_direct.py +434 -0
- modax_solvers-0.0.3/tests/test_sparsity.py +144 -0
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MIT License
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Copyright (c) 2026 Lawrence Berry
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Permission is hereby granted, free of charge, to any person obtaining a copy
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of this software and associated documentation files (the "Software"), to deal
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in the Software without restriction, including without limitation the rights
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to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
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copies of the Software, and to permit persons to whom the Software is
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furnished to do so, subject to the following conditions:
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The above copyright notice and this permission notice shall be included in all
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copies or substantial portions of the Software.
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THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
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OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
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SOFTWARE.
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Metadata-Version: 2.4
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Name: modax-solvers
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Version: 0.0.3
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Summary: GPU-accelerated ODE solvers for massive ensembles of low-dimensional trajectories
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Author-email: Lawrence Berry <lawrenceberry@outlook.com>
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License-Expression: MIT
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Project-URL: Documentation, https://lawrenceberry.github.io/modax/
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Project-URL: Source, https://github.com/lawrenceberry/modax
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Project-URL: Issues, https://github.com/lawrenceberry/modax/issues
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Classifier: Development Status :: 3 - Alpha
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Classifier: Environment :: GPU :: NVIDIA CUDA
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Classifier: Intended Audience :: Science/Research
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Classifier: Programming Language :: Python :: 3.13
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Classifier: Topic :: Scientific/Engineering :: Mathematics
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Classifier: Topic :: Scientific/Engineering :: Physics
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Requires-Python: >=3.13
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Description-Content-Type: text/markdown
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License-File: LICENSE
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Requires-Dist: jax>=0.9.1
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Requires-Dist: numba>=0.61
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Requires-Dist: numba-cuda-mlir[cu13]>=0.5.1
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Requires-Dist: numba-enzyme-cuda>=0.2.1
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Requires-Dist: networkx>=3.4
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Requires-Dist: numpy>=2.4.3
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Requires-Dist: cvxopt>=1.3
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Requires-Dist: scipy>=1.17.1
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Provides-Extra: sparse
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Provides-Extra: cuda12
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Requires-Dist: jax[cuda12]>=0.9.1; extra == "cuda12"
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Provides-Extra: cuda13
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Requires-Dist: jax[cuda13]>=0.9.1; extra == "cuda13"
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Dynamic: license-file
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# modax
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<!--
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The coverage badge reads a gist that the `tests` workflow rewrites on every push
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to master; replace GIST_ID below with that gist's id (the same value as the
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repository variable COVERAGE_GIST_ID). These badges sit above the `overview`
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snippet marker, so the documentation site does not repeat them.
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-->
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[](https://github.com/lawrenceberry/modax/actions/workflows/tests.yml)
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[](https://github.com/lawrenceberry/modax/actions/workflows/tests.yml)
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[](https://github.com/lawrenceberry/modax/actions/workflows/lint.yml)
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[](https://pypi.org/project/modax-solvers/)
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[](https://pypi.org/project/modax-solvers/)
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[](https://pypi.org/project/modax-solvers/)
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[](https://docs.jax.dev/)
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**[Documentation](https://lawrenceberry.github.io/modax/)**
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<!-- --8<-- [start:overview] -->
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GPU-accelerated ODE solvers for **massive ensembles** (1-100k) of low-dimensional (<200D) ODE trajectories, built on
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JAX and Numba-CUDA-MLIR. Applications include: Bayesian parameter inference, uncertainty quantification and the integration of physically uncoupled systems.
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Every solver is a hand-written **CUDA custom kernel** compiled by
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Numba-CUDA-MLIR: one CUDA thread
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per trajectory, hand-written step kernels with in-kernel LU factorisation,
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exposed to JAX as an XLA FFI custom call. That binding makes each solver an
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ordinary JAX primitive — `jit`-traceable, and `vmap` over a single solve lowers
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to one native ensemble launch.
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<!-- --8<-- [end:overview] -->
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<!-- --8<-- [start:solvers] -->
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## Solvers (`modax/`)
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| Method | Type | Use for | File |
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|-------------|------------------------|-------------------|----------------|
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| **Tsit5** | Explicit RK (order 5) | Non-stiff systems | `tsit5.py` |
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| **Rodas5P** | Rosenbrock-W (order 5) | Stiff systems | `rodas5P.py` |
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Rodas5P supports an `lu_precision` (`"fp32"`/`"fp64"`) knob: the FP32
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factorisation halves shared-memory use without lowering method order, since the
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Rosenbrock order conditions hold under an approximate Jacobian.
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<!-- --8<-- [start:sparse] -->
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## Sparse systems
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Rodas5P takes a `sparsity` pattern, and that one argument is the whole
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interface — there is no linear solver to write or to pass:
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```python
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y = solve(ode_fn, y0, t_span, params,
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sparsity=pattern) # (n_vars, n_vars) mask, scipy sparse, or (nnz, 2)
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```
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A pattern buys two separate things. The Jacobian is recovered in one Enzyme
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sweep per *colour* of the pattern's column intersection graph rather than one
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per column, since columns sharing no row can be seeded together and the pattern
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says which output component belongs to which. And the iteration matrix
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`M = I/(hγ) − J` gets a **direct sparse solver compiled for that exact
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structure**: an in-kernel sparse LU and a pair of sparse triangular solves, one
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trajectory per thread, in place of the dense LU. The pattern must be a superset
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of the true nonzeros — colouring a superset only costs sweeps, colouring a
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subset silently corrupts entries — but it need *not* cover the factorisation's
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fill-in, which is worked out from it. With no pattern, every column gets its own
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colour and the matrix is factorised densely: the same mechanism at its
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uninformative end rather than a second code path.
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On DISCO-EB's 50-variable Einstein-Boltzmann system this is **22% faster** than
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the hand-written Schur block-LU it replaced, and it asks nothing of the caller
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but the pattern.
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### The choices behind it
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All of the analysis happens once, on the host, when the kernel is built
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(`modax/_sparse_direct.py`).
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**AMD for the ordering, not COLAMD.** The obvious alternative, COLAMD, orders
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the *columns* so that fill stays bounded whatever row permutation partial
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pivoting later chooses. That is the right objective exactly when there will be
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pivoting — and there will not be, because the pattern is compiled into the
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kernel and cannot depend on the numbers. COLAMD's permutation is also one-sided,
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so it moves the diagonal off the diagonal, and this factorisation needs the
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diagonal precisely where `I/(hγ)` puts it. AMD instead minimises (approximately)
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the fill of the Cholesky factor of `S + Sᵀ`, which is the standard bound on the
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fill of an unpivoted `LU` of `S`, and it does so with a *symmetric* permutation
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`P S Pᵀ` that leaves every diagonal entry on the diagonal. It is what UMFPACK
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and SuperLU use in their "symmetric mode", for these reasons, and an iteration
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matrix is about as close to structurally symmetric as an unsymmetric matrix
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gets. It comes from SuiteSparse through [cvxopt](https://cvxopt.org), whose
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wheel carries AMD itself, so no system library is involved;
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`ordering="natural"` skips the ordering and those two are the whole of the
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choice. CHOLMOD's other orderings were on offer while scikit-sparse was a
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dependency, and measuring them is what retired it: `colamd`, `nesdis` and
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`best` each returned AMD's own fill to the entry, and `metis` was strictly
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worse where it differed — 660 nonzeros against 484 on the Einstein-Boltzmann
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structure below, losing the perfect elimination order.
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**No pivoting at all.** The pattern has to be fixed at compile time and the same
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in every thread, so rows cannot be swapped on the numbers — which would also
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reintroduce the warp divergence one-trajectory-per-thread is there to avoid. Two
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things make that sound. The permutation is symmetric, so `M`'s diagonal stays on
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the diagonal and `I/(hγ)` guarantees every pivot is structurally present and
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grows without bound as the step shrinks. And Rodas5P is a Rosenbrock-**W**
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method: order 5 survives an approximate factorisation, so a badly conditioned
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pivot costs step-size control rather than correctness, and the controller is
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what notices. A pivot that reaches exactly zero leaves an infinity, the error
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norm goes to NaN, the step is rejected, and the smaller step puts a larger
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`1/(hγ)` on that very diagonal.
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**A symbolic factorisation for the footprint, not a trial numeric one.** The
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`L + U` pattern comes from pattern-only Gaussian elimination, which is exact: it
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is what the numeric factorisation will touch, no more and no less. Factorising a
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sample matrix and counting cannot be — a coefficient that happens to vanish for
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those particular numbers, or an exact cancellation, drops an entry another
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right-hand side needs, and the buffer is then one slot short in a kernel with no
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way to say so. It is also cheaper, needing neither a plausible matrix nor a
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device. The implementation is bit-per-entry over the whole matrix, `O(n³/64)`
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time and `O(n²)` bits, which for the tens-to-a-few-hundred variables these
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solvers target analyses in milliseconds and buys nothing back from a sparse
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symbolic algorithm.
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**CSR, not CSC.** Every one of the three routines that reads the matrix reads it
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*by rows*: the up-looking factorisation takes row `i` and subtracts multiples of
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the rows above it, the forward substitution is a dot product of row `i` of `L`
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with the solution so far, and the back substitution is the same over row `i` of
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`U`. One row-major image serves all three. CSC would have to be transposed for
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two of them, and a column-oriented factorisation would still leave the solves
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wanting rows. `L` and `U` share that one image — `L` strictly left of the
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diagonal, `U` from it rightwards — because the factorisation is in place and a
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unit diagonal needs no storage, so the buffer is exactly `nnz(L + U)`, which is
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per-thread local memory and the thing that bounds occupancy.
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**The Jacobian is written straight into the factorisation's buffer.** Colouring
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and storage are separate questions, and the AD's colour sweeps deposit `−J` at
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the CSR slots the factorisation will read, with the fill-in slots simply cleared
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beforehand. Nothing is staged through global memory and read back, and nothing is
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expanded to a dense matrix in between. It also means the pattern may be declared
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as tightly as it really is: a hand-written solver owning its own buffer had to
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declare its fill-in in the pattern to have somewhere to put it, and paid colours
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for that.
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**Straight-line code where it fits.** Table-driven, a sparse routine spends a
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broadcast load on the index of every value before it can issue the load of the
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value itself, and that dependent pair is only free when enough other
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trajectories are in flight to cover it. DISCO-EB's single-cosmology case is 128
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trajectories — four warps on a 46-SM device — and nothing covers it. So below
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`MAX_UNROLLED_SUBSTITUTIONS` / `MAX_UNROLLED_UPDATES` the routines are emitted
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as straight-line code with every slot a literal, and above them they fall back
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to loops over index tables in constant memory. Unrolling costs no registers,
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since the kernel indexes both the matrix and the right-hand side with loop
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variables of its own and neither can leave local memory whatever this does — it
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trades index loads for instruction count and nothing else. Measured on DISCO-EB
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at N128: **528 ms** table-driven, **419 ms** with the solves unrolled, **398 ms**
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with the factorisation unrolled too, against **509 ms** for the hand-written
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Schur solver. The two emissions are checked against each other and required to
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agree bit for bit.
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**What it finds on a real problem.** DISCO-EB's Einstein-Boltzmann Jacobian is a
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densely coupled core bordered by tridiagonal free-streaming hierarchies. AMD
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returns a *perfect* elimination order for it — zero fill, `nnz(L + U) = nnz(J)` —
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and the order it finds is the hand-written Schur solver's: peel each hierarchy
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from its truncated end inwards, where every variable has degree two, then
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eliminate the dense core last.
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<!-- --8<-- [end:sparse] -->
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<!-- --8<-- [start:api] -->
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## API
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All solvers expose a single `solve(...)` entry point that integrates an
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ensemble in one call:
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```python
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from modax.rodas5P import solve
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# ode_fn is a CUDA-device callable: (y, t, p) -> tuple
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y = solve(
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ode_fn,
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y0, # (n_vars,) or (N, n_vars) initial state(s)
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t_span, # (n_save,) output times (shared across the ensemble)
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params, # (n_params,) or (N, n_params) per-trajectory parameters
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rtol=1e-8,
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atol=1e-10,
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first_step=None,
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max_steps=100_000,
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return_stats=False, # also return per-step accept/reject counts
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error_weights=None, # optional per-component weights (0 = ignore)
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pcoeff=0.0, icoeff=1.0, dcoeff=0.0, # PID step-controller gains
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sens_error_control=True, # error-control the sensitivities too
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sparsity=None, # Jacobian pattern; see "Sparse systems"
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ordering="amd", # its fill-reducing permutation
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)
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# y has shape (N, n_save, n_vars)
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```
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+
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Calling conventions:
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+
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- The callbacks are compiled with `numba_cuda_mlir`, so they take and return fixed-size
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tuples of scalars rather than arrays, and use `math` rather than `numpy`/`jax.numpy`.
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Plain Python functions are jitted automatically; pre-`cuda.jit`ed ones are used as-is.
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A right-hand side that must also run under `jax` — to compare against a
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Diffrax baseline, say — need not be written twice: `examples/dual_backend.py`
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builds both forms from one body, parameterised over the names the two
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backends spell differently.
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- **Rodas5P** (implicit) needs only `ode_fn`. Its Jacobian ∂f/∂y, and the ∂f/∂t
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a non-autonomous system needs to retain full order, are differentiated out of
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`ode_fn` with [numba-enzyme](https://github.com/Qruise-ai/numba-enzyme),
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which runs Enzyme over the callback's LLVM IR.
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- **Tsit5** (explicit) needs no derivatives at all.
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+
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Importing `modax` enables JAX float64.
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<!-- --8<-- [end:api] -->
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<!-- --8<-- [start:gradients] -->
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## Gradients
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Both solvers are differentiable with respect to `y0` and `params`:
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```python
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import jax
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from modax.rodas5P import solve
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+
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def loss(params):
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y = solve(ode_fn, y0, t_span, params)
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return jnp.sum((y[:, -1, :] - observed) ** 2)
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+
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value, grad = jax.value_and_grad(loss)(params) # one joint solve
|
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+
```
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+
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`jax.jvp`, `jax.jacfwd`, `jax.grad`, `jax.jacrev` and `jax.value_and_grad` all
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work, inside `jit` and `vmap` as usual. Derivatives are computed only when a
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differentiation transform actually asks for them — a plain `solve(...)` runs the
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same kernel it always did and pays nothing.
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+
|
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Asking for a derivative integrates the **continuous forward-sensitivity
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|
+
system** alongside the state. Writing $S = \partial y/\partial\theta$,
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differentiating $y' = f(t, y, p)$ with respect to $\theta$ gives the variational
|
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+
equation
|
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+
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+
$$\frac{dS}{dt} = J_y(t)\,S(t) + J_p(t), \qquad J_y = \frac{\partial f}{\partial y},\quad J_p = \frac{\partial f}{\partial \theta}$$
|
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+
|
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+
which the solver integrates jointly with the state as one larger ODE
|
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|
+
|
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$$\frac{\partial}{\partial t}\begin{bmatrix} y \\ S \end{bmatrix} = \begin{bmatrix} f(t, y, p) \\ J_y(t)\,S + J_p(t) \end{bmatrix}$$
|
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|
+
|
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287
|
+
so `jax.value_and_grad` costs one solve rather than one for the value and
|
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|
+
another for the derivative.
|
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289
|
+
|
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290
|
+
### How the joint system is solved
|
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|
+
|
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292
|
+
There are three ways to arrange this, and they are not equally good.
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+
|
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+
**(a) Two separate solves** — integrate `y` to completion, then integrate `S`
|
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|
+
against it. The sensitivity solve needs `y(t)` at *its own* step and stage
|
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|
+
points, which the state solve never produces, so this means storing the whole
|
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297
|
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trajectory: at $10^5$ trajectories and $\sim\!10^3$ adaptive steps that is
|
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|
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hundreds of gigabytes, on a device with tens. It also runs two independent
|
|
299
|
+
adaptive loops per trajectory, doubling the warp-divergence penalty that
|
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300
|
+
dominates this kernel's cost. Rejected.
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|
+
|
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302
|
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**(b) Staggered** — advance `y` over a step, then advance `S` over the same step
|
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|
+
using `y`'s stage values. No trajectory storage, and the sensitivity
|
|
304
|
+
subsystem's Jacobian with respect to its own unknown is exactly $J_y$. But for a
|
|
305
|
+
*linearly implicit* method this does not avoid anything: treating `y(t)` as a
|
|
306
|
+
known function of `t` moves the state dependence into explicit time dependence,
|
|
307
|
+
and Rosenbrock's $\partial F/\partial t$ term picks it straight back up by the
|
|
308
|
+
chain rule. It costs a second pass through the tableau and the state's stage
|
|
309
|
+
values kept alive, for the same derivatives.
|
|
310
|
+
|
|
311
|
+
**(c) Jointly — what modax does.** One Rosenbrock step on $[y, S]$, exploiting
|
|
312
|
+
the fact that the joint Jacobian is *exactly* block lower triangular, because
|
|
313
|
+
`f` does not depend on `S`:
|
|
314
|
+
|
|
315
|
+
$$A = \begin{bmatrix} J_y & 0 \\ L & J_y\end{bmatrix}, \qquad L = \frac{\partial}{\partial y}\left(J_y S + J_p\right)$$
|
|
316
|
+
|
|
317
|
+
"Joint" therefore does **not** mean factorising an $n_\text{aug} \times
|
|
318
|
+
n_\text{aug}$ matrix. The iteration matrix $M = I/(h\gamma) - A$ inherits the
|
|
319
|
+
structure, and every diagonal block is the *same* $M_0 = I/(h\gamma) - J_y$, so
|
|
320
|
+
one stage is a block forward substitution
|
|
321
|
+
|
|
322
|
+
$$M_0\,k_y = r_y, \qquad M_0\,k_{S_k} = r_{S_k} + L_k\,k_y$$
|
|
323
|
+
|
|
324
|
+
against a single factorisation. The LU stays $n_\text{vars}^3$ instead of
|
|
325
|
+
$n_\text{vars}^3(1+n_\text{sens})^3$, and shared memory $n_\text{vars}^2$
|
|
326
|
+
instead of $n_\text{vars}^2(1+n_\text{sens})^2$.
|
|
327
|
+
|
|
328
|
+
(c) was chosen because it needs exactly the same derivatives as (b) while
|
|
329
|
+
sequencing them in one pass, under one step-size controller with one rejection
|
|
330
|
+
decision — and because the triangular structure means sequencing the state
|
|
331
|
+
before the sensitivities is not an approximation but the shape of the exact
|
|
332
|
+
solve. Within a stage it *is* staggered; it simply does not pretend the
|
|
333
|
+
coupling is absent.
|
|
334
|
+
|
|
335
|
+
### Second derivatives, and why they are unavoidable
|
|
336
|
+
|
|
337
|
+
The coupling block $L$ is a second derivative of the *original* right-hand side
|
|
338
|
+
— with respect to (state, state) and (state, parameter):
|
|
339
|
+
|
|
340
|
+
$$L_k = \frac{\partial^2 f}{\partial y\,\partial y}\!\left[\cdot,\,S_k\right] + \frac{\partial^2 f}{\partial y\,\partial p_k}$$
|
|
341
|
+
|
|
342
|
+
They appear because $S' = J_y(y)S + J_p(y)$ is a linear ODE whose *coefficients*
|
|
343
|
+
depend on `y`, and an implicit method has to differentiate those coefficients.
|
|
344
|
+
There is no arrangement that escapes them: a Newton-iterated method (BDF, SDIRK)
|
|
345
|
+
could treat $J_y$ as a mere preconditioner and converge regardless, but Rodas5P
|
|
346
|
+
is linearly implicit — its Jacobian is inside the formula, so an approximate one
|
|
347
|
+
lands in the answer.
|
|
348
|
+
|
|
349
|
+
modax gets them from [numba-enzyme](https://github.com/Qruise-ai/numba-enzyme),
|
|
350
|
+
whose `jvp` composes with itself: `jvp(jvp(f))` is a forward-over-forward
|
|
351
|
+
directional derivative, giving $D^2 f(x)[u,v]$. Seeding $u = (S_k, 0, e_k)$ and
|
|
352
|
+
$v = (k_y, 0, 0)$ returns $L_k k_y$ directly — the matrix $L_k$ is never formed.
|
|
353
|
+
Seeding $v = (0,1,0)$ instead returns the sensitivity rows'
|
|
354
|
+
$\partial F/\partial t$, the other second derivative a Rosenbrock method needs.
|
|
355
|
+
The same mechanism supplies the first-order right-hand side: $J_y S_k + J_p$
|
|
356
|
+
*is* a directional derivative, so it is one sweep per column rather than a whole
|
|
357
|
+
Jacobian.
|
|
358
|
+
|
|
359
|
+
Composition here is not the trivial thing it is in JAX. `jax.jvp` maps a jaxpr
|
|
360
|
+
to a jaxpr, so it is closed under itself; numba-enzyme's maps a Python callable
|
|
361
|
+
to a *compiled device symbol*, and differentiating that again would hand Enzyme
|
|
362
|
+
an external declaration with no body. So the fork records the chain instead of
|
|
363
|
+
applying it, and emits every level as a definition in one module, where a single
|
|
364
|
+
Enzyme pass resolves the nested markers.
|
|
365
|
+
|
|
366
|
+
This matters more than it sounds. Dropping $L$ and using the block diagonal
|
|
367
|
+
$\mathrm{diag}(J_y, \ldots, J_y)$ is legitimate for a W method — order 5 survives
|
|
368
|
+
— but the error constant does not, and the step-size controller pays for it. On
|
|
369
|
+
a two-species right-hand side bilinear in state and parameters:
|
|
370
|
+
|
|
371
|
+
| joint Jacobian | additive `f` ($L = 0$) | bilinear `f` ($L \neq 0$) |
|
|
372
|
+
|---|---|---|
|
|
373
|
+
| block diagonal (W approximation) | 1.0× the plain solve's steps | **201×** |
|
|
374
|
+
| exact, via `jvp(jvp(f))` | 1.0× | **1.2×** |
|
|
375
|
+
|
|
376
|
+
and on a forced non-autonomous problem with a closed-form sensitivity, the
|
|
377
|
+
gradient error at `rtol=1e-6` improves from $4.6\times10^{-3}$ to
|
|
378
|
+
$4.6\times10^{-8}$, converging at the method's proper order instead of crawling.
|
|
379
|
+
|
|
380
|
+
Details:
|
|
381
|
+
|
|
382
|
+
- Only the blocks you differentiate are integrated. A gradient with respect to
|
|
383
|
+
`params` alone carries `n_params` sensitivity columns; one with respect to
|
|
384
|
+
`y0` as well carries `n_vars` more.
|
|
385
|
+
- The sensitivities take part in step-size control by default (~20% extra steps),
|
|
386
|
+
so the gradient's accuracy is tied to `rtol` rather than left to luck. Pass
|
|
387
|
+
`sens_error_control=False` to drop them from the error norm: the joint solve
|
|
388
|
+
then takes exactly the steps the plain solve takes and returns the same value.
|
|
389
|
+
- `t_span` is not differentiable; differentiating through it raises.
|
|
390
|
+
|
|
391
|
+
### What gradients cost
|
|
392
|
+
|
|
393
|
+
The joint system is `n_vars * (1 + n_sens)` wide, where `n_sens` is the number
|
|
394
|
+
of directions actually differentiated — `n_params`, plus `n_vars` more if you
|
|
395
|
+
differentiate `y0` as well.
|
|
396
|
+
|
|
397
|
+
**Cost is linear in `n_sens`, because the sensitivities are never factorised.**
|
|
398
|
+
This is the whole point of the block-triangular structure. The joint iteration
|
|
399
|
+
matrix has the same `M0 = I/(h*gamma) - J_y` on every diagonal block, so a step
|
|
400
|
+
factorises `M0` exactly **once**, at `O(n_vars^3)`, and every sensitivity column
|
|
401
|
+
then reuses that factorisation. What an extra column adds is a forward and back
|
|
402
|
+
substitution against factors that already exist — `O(n_vars^2)` — plus two
|
|
403
|
+
Enzyme sweeps per stage and its share of the occupancy. Per step:
|
|
404
|
+
|
|
405
|
+
```
|
|
406
|
+
cost ~ O(n_vars^3) one LU, however many columns
|
|
407
|
+
+ (1 + n_sens) * O(n_vars^2) one substitution per column per stage
|
|
408
|
+
+ (1 + n_sens) * O(n_vars) right-hand sides and Enzyme sweeps
|
|
409
|
+
```
|
|
410
|
+
|
|
411
|
+
There is no second cubic term anywhere in that. Nothing about differentiating
|
|
412
|
+
costs another factorisation, which is exactly why the measured overhead below
|
|
413
|
+
tracks `1 + n_sens` and not something steeper.
|
|
414
|
+
|
|
415
|
+
**Against parameter count**, at `n_vars = 8`, 1000 trajectories, fp32:
|
|
416
|
+
|
|
417
|
+
| `n_params` | joint width | solve | `value_and_grad` | overhead |
|
|
418
|
+
|---|---|---|---|---|
|
|
419
|
+
| 1 | 16 | 6.30 ms | 10.44 ms | **1.66×** |
|
|
420
|
+
| 2 | 24 | 6.42 ms | 14.32 ms | **2.23×** |
|
|
421
|
+
| 4 | 40 | 6.56 ms | 20.51 ms | **3.13×** |
|
|
422
|
+
| 8 | 72 | 6.98 ms | 48.52 ms | **6.95×** |
|
|
423
|
+
|
|
424
|
+
So cost is roughly **linear in `1 + n_params`**, with a coefficient a little
|
|
425
|
+
under one — about `0.7 * (1 + n_params)` here — the discount being the
|
|
426
|
+
factorisation that all the columns share. Budget accordingly: ten parameters is
|
|
427
|
+
an order of magnitude, not a rounding error, but it is an order of magnitude and
|
|
428
|
+
not the `n_params`-fold repetition of the cubic that differentiating the
|
|
429
|
+
factorisation itself would cost.
|
|
430
|
+
|
|
431
|
+
**Against state dimension**, one parameter, on the VdP lattice at 1000
|
|
432
|
+
trajectories, fp32:
|
|
433
|
+
|
|
434
|
+
| `n_vars` | joint width | solve | `value_and_grad` | overhead |
|
|
435
|
+
|---|---|---|---|---|
|
|
436
|
+
| 8 | 16 | 3.52 ms | 5.85 ms | **1.66×** |
|
|
437
|
+
| 16 | 32 | 8.61 ms | 19.84 ms | **2.31×** |
|
|
438
|
+
| 32 | 64 | 20.39 ms | 49.45 ms | **2.43×** |
|
|
439
|
+
| 48 | 96 | 31.93 ms | 84.85 ms | **2.66×** |
|
|
440
|
+
|
|
441
|
+
A single sensitivity column costs between 1.7× and 2.7× across that range —
|
|
442
|
+
flat enough to plan around, and creeping up rather than down, since the extra
|
|
443
|
+
triangular solves and Enzyme sweeps scale with `n_vars` even though the
|
|
444
|
+
factorisation they reuse does not. In fp64 the ratio is *lower* (2.21× at
|
|
445
|
+
`n_vars = 48`), because the shared LU is twice the work and so a larger share of
|
|
446
|
+
the step.
|
|
447
|
+
|
|
448
|
+
Two things to watch:
|
|
449
|
+
|
|
450
|
+
- **Differentiating `y0` adds `n_vars` columns**, not one, so it is only
|
|
451
|
+
practical at low dimension. On 3-species Robertson at `N = 20000`, a gradient
|
|
452
|
+
with respect to the three rate parameters costs ~9× the value; adding `y0`
|
|
453
|
+
takes it to six columns and ~34×. At `n_vars = 48` it is not an option at all.
|
|
454
|
+
- **Shared memory is the hard limit.** Rodas5P re-fits its LU batch to the
|
|
455
|
+
augmented footprint automatically, and raises a clear error if even one
|
|
456
|
+
trajectory per block will not fit. At `n_vars = 48` that leaves room for about
|
|
457
|
+
one parameter column.
|
|
458
|
+
|
|
459
|
+
Tsit5 is cheaper per column (it forms no Jacobian and needs no second
|
|
460
|
+
derivatives) and is bounded by memory traffic rather than shared memory, so it
|
|
461
|
+
scales further in `n_sens` — at the usual cost of needing a non-stiff problem.
|
|
462
|
+
|
|
463
|
+
### Why continuous forward sensitivities
|
|
464
|
+
|
|
465
|
+
modax is built for **massive ensembles of low-dimensional systems with few
|
|
466
|
+
parameters**, and that regime picks the method. The three candidates scale
|
|
467
|
+
differently in the state dimension `n_vars` and the parameter count
|
|
468
|
+
`n_params`:
|
|
469
|
+
|
|
470
|
+
| approach | work per step | extra memory | grows with |
|
|
471
|
+
|---|---|---|---|
|
|
472
|
+
| **Continuous forward sensitivity** (modax) | $O(n_\text{vars}^3 + n_\text{params}\,n_\text{vars}^2)$ | $O(n_\text{vars}\,(1 + n_\text{params}))$ | `n_params` |
|
|
473
|
+
| **Continuous adjoint** (backward) | $O(n_\text{vars}^3)$ backward, plus the forward solve and its checkpoint re-solves | $O(n_\text{vars} + n_\text{params})$ plus checkpoints | number of output cotangents — *not* `n_params` |
|
|
474
|
+
| **Direct auto-diff through the solver** | $O(n_\text{params}\,n_\text{vars}^3)$ | $O(n_\text{vars}\,(1 + n_\text{params}))$ forward; a full tape in reverse | `n_params`, **on the cubic term** |
|
|
475
|
+
|
|
476
|
+
The decisive row is the last one. A step's cost is dominated by factorising the
|
|
477
|
+
iteration matrix, $O(n_\text{vars}^3)$. Forward sensitivity pays that **once**
|
|
478
|
+
and each parameter column then costs a substitution against factors that already
|
|
479
|
+
exist, so the cubic term never multiplies:
|
|
480
|
+
|
|
481
|
+
$$O(n_\text{vars}^3 + n_\text{params}\,n_\text{vars}^2) \quad\text{against}\quad O(n_\text{params}\,n_\text{vars}^3)$$
|
|
482
|
+
|
|
483
|
+
Direct auto-diff has no way to know that. Handed the kernel's hand-written LU as
|
|
484
|
+
ordinary scalar code, Enzyme differentiates the factorisation *itself* —
|
|
485
|
+
propagating a tangent through every one of its $O(n_\text{vars}^3)$ operations,
|
|
486
|
+
once per direction. That is a factor of `n_params` on the dominant term, and it
|
|
487
|
+
is structure no differentiator can recover on its own: what modax does by hand
|
|
488
|
+
is apply the differentiation rule for a linear solve, `M dk = dr - dM k`, which
|
|
489
|
+
reuses `M`'s factors. An auto-diff system that treats the solve as a primitive
|
|
490
|
+
*with* that rule attached would recover the same scaling; one differentiating
|
|
491
|
+
the scalar code beneath it would not.
|
|
492
|
+
|
|
493
|
+
Against the adjoint, the trade is the usual one: its cost is independent of
|
|
494
|
+
`n_params` and instead proportional to the number of outputs differentiated, so
|
|
495
|
+
it wins once parameters outnumber state dimensions. modax targets the opposite
|
|
496
|
+
corner — the BBN example fits 2 parameters to a 4-species network — and the
|
|
497
|
+
adjoint would additionally need either a backwards solve, which is unstable for
|
|
498
|
+
the stiff, dissipative systems Rodas5P exists to handle, or a checkpointed
|
|
499
|
+
reverse pass whose gradients are no longer consistent with the discrete solve
|
|
500
|
+
the forward pass actually performed.
|
|
501
|
+
|
|
502
|
+
Differentiating `y0` as well adds `n_vars` columns rather than one, so it enters
|
|
503
|
+
the table wherever `n_params` appears, and is only practical at low dimension.
|
|
504
|
+
|
|
505
|
+
Forward sensitivities also fit the execution model. The variational equation is
|
|
506
|
+
per-trajectory and couples nothing across the ensemble, so the joint system is
|
|
507
|
+
still one CUDA thread per trajectory with no cross-trajectory communication.
|
|
508
|
+
|
|
509
|
+
The asymptotics are not the only obstacle to differentiating the solver kernel
|
|
510
|
+
itself with Enzyme, the way `ode_fn` is differentiated; it is impractical here
|
|
511
|
+
for mechanical reasons too. The kernels are not ordinary functions: they are
|
|
512
|
+
hand-written CUDA with per-trajectory adaptive stepping, hand-written linear
|
|
513
|
+
algebra over thread-local buffers, and `syncthreads` barriers in Tsit5's shared
|
|
514
|
+
backend.
|
|
515
|
+
Reverse mode through that, and through the step controller's data-dependent
|
|
516
|
+
control flow, is exactly where Enzyme-GPU stops working, and a reverse pass would in any
|
|
517
|
+
case need a tape of every stage of every step — at $10^5$ trajectories and
|
|
518
|
+
$\sim\!10^3$ adaptive steps that is hundreds of gigabytes, on a device with tens.
|
|
519
|
+
Integrating the sensitivity equation instead keeps the whole derivative inside
|
|
520
|
+
the same kernel structure, at the same memory footprint, with the same
|
|
521
|
+
per-thread independence.
|
|
522
|
+
|
|
523
|
+
### Why a stiff ODE has a stiff sensitivity ODE
|
|
524
|
+
|
|
525
|
+
This is why the sensitivity system goes through the *stiff* solver rather than
|
|
526
|
+
being handed to an explicit one: it inherits the state's stiffness exactly.
|
|
527
|
+
|
|
528
|
+
**Claim.** The joint system $z' = F(z)$ has the same Jacobian spectrum as the
|
|
529
|
+
state equation, so every spectral measure of stiffness is identical.
|
|
530
|
+
|
|
531
|
+
**Proof.** With $z = (y, S_1, \ldots, S_m)$ and
|
|
532
|
+
$F_{S_k} = J_y(y)S_k + J_{p,k}(y)$, the joint Jacobian is
|
|
533
|
+
|
|
534
|
+
$$A = \frac{\partial F}{\partial z} = \begin{bmatrix} J_y & 0 & \cdots & 0 \\ L_1 & J_y & & \\ \vdots & & \ddots & \\ L_m & & & J_y \end{bmatrix}$$
|
|
535
|
+
|
|
536
|
+
since $\partial F_y/\partial S_k = 0$ (the state equation does not involve $S$)
|
|
537
|
+
and $\partial F_{S_k}/\partial S_j = J_y\,\delta_{kj}$. $A$ is block lower
|
|
538
|
+
triangular, and the determinant of a block triangular matrix is the product of
|
|
539
|
+
the determinants of its diagonal blocks, so
|
|
540
|
+
|
|
541
|
+
$$\det(A - \lambda I) = \prod_{i=0}^{m} \det(J_y - \lambda I) = \big[\det(J_y - \lambda I)\big]^{m+1}.$$
|
|
542
|
+
|
|
543
|
+
Hence $\mathrm{spec}(A) = \mathrm{spec}(J_y)$, each eigenvalue with its algebraic
|
|
544
|
+
multiplicity multiplied by $m+1$. No new eigenvalues appear, and none are lost.
|
|
545
|
+
$\blacksquare$
|
|
546
|
+
|
|
547
|
+
**Consequence.** The stiffness ratio $\max_i|\mathrm{Re}\,\lambda_i| \,/\,
|
|
548
|
+
\min_i|\mathrm{Re}\,\lambda_i|$, the linear stability constraint
|
|
549
|
+
$h\lambda \in \mathcal{S}$, and any other spectral criterion take the same value
|
|
550
|
+
for the joint system as for the original. If the state equation is stiff, the
|
|
551
|
+
joint system is stiff to exactly the same degree — no more, no less.
|
|
552
|
+
|
|
553
|
+
The same fact seen without matrices: the sensitivity equation is linear in $S$
|
|
554
|
+
with homogeneous part $S' = J_y(t)S$, which is the *variational equation* of the
|
|
555
|
+
original problem. By variation of constants,
|
|
556
|
+
|
|
557
|
+
$$S(t) = \Phi(t, t_0)\,S(t_0) + \int_{t_0}^{t} \Phi(t, s)\,J_p(s)\,\mathrm{d}s,$$
|
|
558
|
+
|
|
559
|
+
where $\Phi$ is the state-transition matrix of that variational equation,
|
|
560
|
+
$\Phi' = J_y\Phi$, $\Phi(t_0,t_0) = I$. So sensitivities are propagated by
|
|
561
|
+
*precisely* the operator that governs how perturbations of the state evolve. The
|
|
562
|
+
violently contracting directions that make the state stiff are the same
|
|
563
|
+
directions in which $\Phi$ contracts, and an explicit method integrating $S$
|
|
564
|
+
would face exactly the step-size restriction it faces on $y$.
|
|
565
|
+
|
|
566
|
+
One honest caveat: equal spectra do not mean equal transient behaviour. $A$ is
|
|
567
|
+
block triangular and generally not normal, so when $L \neq 0$ the joint system
|
|
568
|
+
can show larger transient growth than the state alone even though its eigenvalues
|
|
569
|
+
are unchanged. Stiffness in the spectral sense is identical; conditioning need
|
|
570
|
+
not be.
|
|
571
|
+
|
|
572
|
+
<!-- --8<-- [end:gradients] -->
|
|
573
|
+
|
|
574
|
+
<!-- --8<-- [start:install] -->
|
|
575
|
+
|
|
576
|
+
## Install & run
|
|
577
|
+
|
|
578
|
+
```bash
|
|
579
|
+
uv sync # CPU
|
|
580
|
+
uv sync --extra cuda13 # or --extra cuda12, for GPU
|
|
581
|
+
|
|
582
|
+
uv run pytest
|
|
583
|
+
uv run ruff format && uv run ruff check --fix
|
|
584
|
+
```
|
|
585
|
+
|
|
586
|
+
The Enzyme-derived Jacobians come from
|
|
587
|
+
[numba-enzyme-cuda](https://pypi.org/project/numba-enzyme-cuda/), the
|
|
588
|
+
CUDA-enabled fork of numba-enzyme, which is an ordinary PyPI dependency and
|
|
589
|
+
carries its own LLVM 15 and Enzyme binaries — nothing has to be built by hand,
|
|
590
|
+
and no system LLVM is involved. It provides the `numba_enzyme` import package,
|
|
591
|
+
so upstream `numba-enzyme` must not be installed alongside it. See
|
|
592
|
+
[wheels/README.md](wheels/README.md) for what is in the wheel and why.
|
|
593
|
+
|
|
594
|
+
`pip install modax-solvers` gets the same set, and there is no system library to
|
|
595
|
+
install first: every dependency ships wheels, the AMD ordering included. A GPU
|
|
596
|
+
is needed to run a solve.
|
|
597
|
+
|
|
598
|
+
<!-- --8<-- [end:install] -->
|
|
599
|
+
|
|
600
|
+
<!-- --8<-- [start:examples] -->
|
|
601
|
+
|
|
602
|
+
## Examples
|
|
603
|
+
|
|
604
|
+
Worked end-to-end problems live in `examples/` (each with its own README):
|
|
605
|
+
|
|
606
|
+
- `bbn_estimation/` — toy Big Bang Nucleosynthesis network with nested-sampling
|
|
607
|
+
parameter estimation and a modax/Diffrax/scipy solver benchmark;
|
|
608
|
+
- `21cm_igm_evolution/` — toy global 21cm IGM thermal/ionisation history;
|
|
609
|
+
- `mukhanov_sasaki/` — Mukhanov–Sasaki mode evolution.
|
|
610
|
+
|
|
611
|
+
<!-- --8<-- [end:examples] -->
|