Aleksei Ustimenko commited on
Commit ·
02f6649
1
Parent(s): e33f2ba
Restore production sharding and warm-start support
Browse files- README.md +8 -2
- src/hamiltonzero/compiled/trunk.py +28 -0
- src/hamiltonzero/config.py +1 -0
- src/hamiltonzero/evaluation/runtime.py +278 -49
- src/hamiltonzero/modes/finetune.py +157 -32
- src/hamiltonzero/modes/train.py +584 -109
- src/kfac_jax/_src/utils/staging.py +1 -0
README.md
CHANGED
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@@ -229,7 +229,11 @@ The example uses `datasets/train/foundation_5000.jsonl`, writes
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parameters through JSON. The command writes the trained model at the end of
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the run.
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-
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```bash
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hamiltonzero train examples/train.json --reuse-mcmc path/to/mcmc-states
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@@ -237,7 +241,9 @@ hamiltonzero train examples/train.json --reuse-mcmc path/to/mcmc-states
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For multisystem training, the path is a directory containing
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`<system-index>.eqx` files. For a one-system training panel it may be a single
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-
file.
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## Fine-tune
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parameters through JSON. The command writes the trained model at the end of
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the run.
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+
Set the optional top-level `checkpoint` field to start from a full router-model
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+
checkpoint. This loads model parameters only; KFAC state, sampler state, the
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+
step counter, and the learning-rate schedule start fresh.
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+
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+
To load compatible sampler states:
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```bash
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hamiltonzero train examples/train.json --reuse-mcmc path/to/mcmc-states
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For multisystem training, the path is a directory containing
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`<system-index>.eqx` files. For a one-system training panel it may be a single
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+
file. Training runs `mcmc.burn_in` iterations after either fresh initialization
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+
or loading reused states. Each iteration uses `mcmc.burn_in_replica_steps`
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+
MCMC moves.
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## Fine-tune
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src/hamiltonzero/compiled/trunk.py
CHANGED
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@@ -127,3 +127,31 @@ def compile_shared_trunk(model, ctx) -> SharedTrunk:
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real_mask=ctx.mask,
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balanced_mask=ctx.bmask,
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)
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real_mask=ctx.mask,
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balanced_mask=ctx.bmask,
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)
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+
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+
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+
def compile_shared_trunk_from_kernel(kernel: TrunkCompilerKernel, ctx) -> SharedTrunk:
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+
edge_feat, local_feat, global_feat = kernel.featurizer(
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ctx.J_double_prime,
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+
ctx.mask,
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+
ctx.h_prime,
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+
)
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+
g_seed = tree_sphere(global_feat.astype(local_feat.dtype))
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+
node_raw, edge_raw, g_seed = kernel.trunk(
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+
ctx,
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+
edge_feat,
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+
local_feat,
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g_seed,
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)
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global_stream = kernel.shared_global(
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g_seed.astype(edge_raw.dtype),
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edge_raw,
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ctx.mask,
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+
)
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+
return SharedTrunk(
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+
node_raw=node_raw,
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+
edge_raw=edge_raw,
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+
global_raw=global_feat,
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+
global_stream=global_stream,
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+
real_mask=ctx.mask,
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+
balanced_mask=ctx.bmask,
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+
)
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src/hamiltonzero/config.py
CHANGED
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@@ -151,6 +151,7 @@ class TrainConfig:
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steps: int
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seed: int = 777
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n_max: int = 64
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model: ModelConfig = field(default_factory=ModelConfig)
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router: RouterConfig = field(default_factory=RouterConfig)
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mcmc: MCMCConfig = field(default_factory=MCMCConfig)
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steps: int
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seed: int = 777
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n_max: int = 64
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+
checkpoint: Path | None = None
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model: ModelConfig = field(default_factory=ModelConfig)
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router: RouterConfig = field(default_factory=RouterConfig)
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mcmc: MCMCConfig = field(default_factory=MCMCConfig)
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src/hamiltonzero/evaluation/runtime.py
CHANGED
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@@ -40,6 +40,7 @@ from hamiltonzero.data.systems import (
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load_system as load_spin_hamiltonian,
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)
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from hamiltonzero.energy import vmc_energy_custom_lap_compiled
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from hamiltonzero.energy.frame import compile_energy_frame, route_energy_inputs
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from hamiltonzero.mcmc.runtime import (
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adapt_batched,
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@@ -212,7 +213,6 @@ def _step_single(
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)
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-
@partial(jax.jit, static_argnames=("replica_steps", "walker_chunk_size"))
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def _step_compiled_rows(
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state,
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model,
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@@ -249,7 +249,6 @@ def _adapt_single(
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)
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-
@jax.jit
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def _adapt_rows(
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state,
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beta_history_weight,
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@@ -269,27 +268,110 @@ def _adapt_rows(
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def _compiled_energy_single(kernel, tree, frame, q, *, chunk_size: int):
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-
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kernel,
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tree,
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frame,
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q,
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chunk_size=chunk_size,
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)
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-
return tuple(jnp.expand_dims(value, axis=0) for value in values)
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-
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def _compiled_energy_rows(kernel, trees, frames, q, *, chunk_size: int):
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-
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-
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kernel,
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tree,
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frame,
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q_row,
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chunk_size=chunk_size,
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)
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-
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_compile_single = jax.jit(compile_wavefunction)
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@@ -335,6 +417,131 @@ def _single_state_sharding(mesh: Mesh, state):
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)
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def _system_sharding(mesh: Mesh, value):
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return jax.tree_util.tree_map(
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lambda array: NamedSharding(
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@@ -440,6 +647,8 @@ class DefaultEvalBackend:
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self._energy_frames: dict[int, Any] = {}
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self._context_meshes: dict[int, Mesh] = {}
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self._contest_mesh: Mesh | None = None
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self._singular_mesh: Mesh | None = None
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self._singular_state_sharding: Any | None = None
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self._singular_model_sharding: Any | None = None
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@@ -447,6 +656,7 @@ class DefaultEvalBackend:
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self._singular_step_entries: dict[tuple[int, int], Any] = {}
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self._singular_adapt_entry: Any | None = None
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self._singular_energy_entries: dict[int, Any] = {}
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def build_system(self, system, energy: EnergyConfig):
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context, energy_inputs = build_context_and_energy(
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@@ -598,6 +808,9 @@ class DefaultEvalBackend:
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self._energy_frames[id(routed)] = frames
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self._context_meshes[id(routed)] = mesh
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self._contest_mesh = mesh
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return routed
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def release_context(self, context) -> None:
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@@ -605,6 +818,9 @@ class DefaultEvalBackend:
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self._energy_frames.pop(id(context), None)
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self._context_meshes.pop(id(context), None)
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self._contest_mesh = None
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def beam_candidates(
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self,
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@@ -850,31 +1066,35 @@ class DefaultEvalBackend:
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key = (int(replica_steps), int(walker_chunk_size))
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step = self._singular_step_entries.get(key)
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if step is None:
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-
step =
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-
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-
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-
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-
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-
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-
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-
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-
self._singular_model_sharding,
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-
self._singular_context_sharding,
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-
),
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-
out_shardings=self._singular_state_sharding,
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-
donate_argnums=(0,),
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)
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self._singular_step_entries[key] = step
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return step(state, model, context)
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if not isinstance(model, CompiledWaveFunctions):
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raise TypeError("multirow eval MCMC requires compiled wavefunctions")
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-
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-
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-
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-
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-
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-
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-
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def adapt_mcmc(self, state, config: EvalMCMCConfig):
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| 880 |
arguments = (
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@@ -885,7 +1105,23 @@ class DefaultEvalBackend:
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| 885 |
jnp.asarray(config.haar_target_acceptance, dtype=jnp.float32),
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)
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| 887 |
if state.q.ndim == 5:
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-
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if self._singular_mesh is None or self._singular_state_sharding is None:
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raise RuntimeError("singular eval placement has not been prepared")
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if self._singular_adapt_entry is None:
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@@ -969,12 +1205,18 @@ class DefaultEvalBackend:
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chunk_size = int(config.chunk_size)
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if isinstance(model, CompiledWaveFunctions):
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frames = self._frames(context)
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-
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| 973 |
model.kernel,
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model.trees,
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| 975 |
frames,
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| 976 |
q,
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-
chunk_size=chunk_size,
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)
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| 979 |
if not isinstance(model, CompiledWaveFunction):
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| 980 |
raise TypeError("singular eval energy requires a compiled wavefunction")
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@@ -988,11 +1230,6 @@ class DefaultEvalBackend:
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| 988 |
self._singular_mesh,
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| 989 |
P("batch", None, None),
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| 990 |
)
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| 991 |
-
energy_sharding = NamedSharding(
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| 992 |
-
self._singular_mesh,
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| 993 |
-
P(None, "batch"),
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| 994 |
-
)
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| 995 |
-
output_shardings = (energy_sharding,) * 4
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| 996 |
q = jax.device_put(q, q_sharding)
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| 997 |
frames = self._frames(context)
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| 998 |
frame_sharding = _replicated_sharding(
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@@ -1002,26 +1239,18 @@ class DefaultEvalBackend:
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| 1002 |
frames = jax.device_put(frames, frame_sharding)
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| 1003 |
energy = self._singular_energy_entries.get(chunk_size)
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| 1004 |
if energy is None:
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| 1005 |
-
energy =
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| 1006 |
-
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| 1007 |
-
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| 1008 |
-
chunk_size=chunk_size,
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| 1009 |
-
),
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| 1010 |
-
in_shardings=(
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| 1011 |
-
self._singular_model_sharding.kernel,
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| 1012 |
-
self._singular_model_sharding.tree,
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| 1013 |
-
frame_sharding,
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| 1014 |
-
q_sharding,
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| 1015 |
-
),
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| 1016 |
-
out_shardings=output_shardings,
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| 1017 |
)
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| 1018 |
self._singular_energy_entries[chunk_size] = energy
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| 1019 |
-
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| 1020 |
model.kernel,
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| 1021 |
model.tree,
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| 1022 |
frames,
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| 1023 |
q,
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| 1024 |
)
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| 1025 |
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| 1026 |
def block_until_ready(self, value) -> None:
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| 1027 |
jax.block_until_ready(value)
|
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|
|
| 40 |
load_system as load_spin_hamiltonian,
|
| 41 |
)
|
| 42 |
from hamiltonzero.energy import vmc_energy_custom_lap_compiled
|
| 43 |
+
from hamiltonzero.energy.custom_lap import build_W_levels
|
| 44 |
from hamiltonzero.energy.frame import compile_energy_frame, route_energy_inputs
|
| 45 |
from hamiltonzero.mcmc.runtime import (
|
| 46 |
adapt_batched,
|
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|
| 213 |
)
|
| 214 |
|
| 215 |
|
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|
| 216 |
def _step_compiled_rows(
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| 217 |
state,
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| 218 |
model,
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|
| 249 |
)
|
| 250 |
|
| 251 |
|
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|
| 252 |
def _adapt_rows(
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| 253 |
state,
|
| 254 |
beta_history_weight,
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|
| 268 |
|
| 269 |
|
| 270 |
def _compiled_energy_single(kernel, tree, frame, q, *, chunk_size: int):
|
| 271 |
+
return vmc_energy_custom_lap_compiled(
|
| 272 |
kernel,
|
| 273 |
tree,
|
| 274 |
frame,
|
| 275 |
q,
|
| 276 |
chunk_size=chunk_size,
|
| 277 |
)
|
|
|
|
| 278 |
|
| 279 |
|
| 280 |
+
def _build_compiled_energy_single(mesh: Mesh, chunk_size: int):
|
| 281 |
+
batch = P("batch", None, None)
|
| 282 |
+
batch_output = P("batch")
|
| 283 |
+
|
| 284 |
+
def local_energy(kernel, tree, frame, q):
|
| 285 |
+
outputs = _compiled_energy_single(
|
| 286 |
+
kernel,
|
| 287 |
+
tree,
|
| 288 |
+
frame,
|
| 289 |
+
q,
|
| 290 |
+
chunk_size=int(chunk_size),
|
| 291 |
+
)
|
| 292 |
+
local_count = jnp.asarray(q.shape[0], dtype=jnp.int32)
|
| 293 |
+
global_count = jax.lax.psum(local_count, "batch")
|
| 294 |
+
guard = global_count.astype(jnp.float32) * jnp.asarray(0.0, jnp.float32)
|
| 295 |
+
return tuple(value + guard.astype(value.dtype) for value in outputs)
|
| 296 |
+
|
| 297 |
+
mapped = jax.shard_map(
|
| 298 |
+
local_energy,
|
| 299 |
+
mesh=mesh,
|
| 300 |
+
in_specs=(P(), P(), P(), batch),
|
| 301 |
+
out_specs=(batch_output,) * 4,
|
| 302 |
+
check_vma=False,
|
| 303 |
+
)
|
| 304 |
+
replicated_sharding = NamedSharding(mesh, P())
|
| 305 |
+
batch_sharding = NamedSharding(mesh, batch)
|
| 306 |
+
batch_output_sharding = NamedSharding(mesh, batch_output)
|
| 307 |
+
return jax.jit(
|
| 308 |
+
mapped,
|
| 309 |
+
in_shardings=(
|
| 310 |
+
replicated_sharding,
|
| 311 |
+
replicated_sharding,
|
| 312 |
+
replicated_sharding,
|
| 313 |
+
batch_sharding,
|
| 314 |
+
),
|
| 315 |
+
out_shardings=(batch_output_sharding,) * 4,
|
| 316 |
+
)
|
| 317 |
+
|
| 318 |
+
|
| 319 |
def _compiled_energy_rows(kernel, trees, frames, q, *, chunk_size: int):
|
| 320 |
+
def energy_row(tree, frame, q_row):
|
| 321 |
+
n_sites = int(q_row.shape[-2])
|
| 322 |
+
frame = eqx.tree_at(
|
| 323 |
+
lambda value: value.w_levels,
|
| 324 |
+
frame,
|
| 325 |
+
tuple(build_W_levels(frame.custom_lap_J_eff, n_sites)),
|
| 326 |
+
)
|
| 327 |
+
return vmc_energy_custom_lap_compiled(
|
| 328 |
kernel,
|
| 329 |
tree,
|
| 330 |
frame,
|
| 331 |
q_row,
|
| 332 |
chunk_size=chunk_size,
|
| 333 |
)
|
| 334 |
+
|
| 335 |
+
return jax.vmap(energy_row)(trees, frames, q)
|
| 336 |
+
|
| 337 |
+
|
| 338 |
+
def _build_compiled_energy_rows(mesh: Mesh, chunk_size: int):
|
| 339 |
+
systems = P("systems")
|
| 340 |
+
system_batch = P("systems", None)
|
| 341 |
+
|
| 342 |
+
def local_energy(kernel, trees, frames, q):
|
| 343 |
+
outputs = _compiled_energy_rows(
|
| 344 |
+
kernel,
|
| 345 |
+
trees,
|
| 346 |
+
frames,
|
| 347 |
+
q,
|
| 348 |
+
chunk_size=int(chunk_size),
|
| 349 |
+
)
|
| 350 |
+
local_count = jnp.asarray(q.shape[0] * q.shape[1], dtype=jnp.int32)
|
| 351 |
+
global_count = jax.lax.psum(local_count, "systems")
|
| 352 |
+
guard = global_count.astype(jnp.float32) * jnp.asarray(0.0, jnp.float32)
|
| 353 |
+
return tuple(value + guard.astype(value.dtype) for value in outputs)
|
| 354 |
+
|
| 355 |
+
mapped = jax.shard_map(
|
| 356 |
+
local_energy,
|
| 357 |
+
mesh=mesh,
|
| 358 |
+
in_specs=(P(), systems, systems, system_batch),
|
| 359 |
+
out_specs=(system_batch,) * 4,
|
| 360 |
+
check_vma=False,
|
| 361 |
+
)
|
| 362 |
+
replicated_sharding = NamedSharding(mesh, P())
|
| 363 |
+
systems_sharding = NamedSharding(mesh, systems)
|
| 364 |
+
system_batch_sharding = NamedSharding(mesh, system_batch)
|
| 365 |
+
return jax.jit(
|
| 366 |
+
mapped,
|
| 367 |
+
in_shardings=(
|
| 368 |
+
replicated_sharding,
|
| 369 |
+
systems_sharding,
|
| 370 |
+
systems_sharding,
|
| 371 |
+
system_batch_sharding,
|
| 372 |
+
),
|
| 373 |
+
out_shardings=(system_batch_sharding,) * 4,
|
| 374 |
+
)
|
| 375 |
|
| 376 |
|
| 377 |
_compile_single = jax.jit(compile_wavefunction)
|
|
|
|
| 417 |
)
|
| 418 |
|
| 419 |
|
| 420 |
+
def _single_state_specs(state):
|
| 421 |
+
walkers = P("batch")
|
| 422 |
+
replicated = P()
|
| 423 |
+
return type(state)(
|
| 424 |
+
q=walkers,
|
| 425 |
+
log_p=walkers,
|
| 426 |
+
grad_log_p=walkers,
|
| 427 |
+
beta=replicated,
|
| 428 |
+
sigma=replicated,
|
| 429 |
+
step=replicated,
|
| 430 |
+
key=walkers,
|
| 431 |
+
n_local_accept=walkers,
|
| 432 |
+
n_local=walkers,
|
| 433 |
+
n_swap_accept=walkers,
|
| 434 |
+
n_swap=walkers,
|
| 435 |
+
mask=replicated,
|
| 436 |
+
m=replicated,
|
| 437 |
+
n_haar_accept=walkers,
|
| 438 |
+
n_haar=walkers,
|
| 439 |
+
)
|
| 440 |
+
|
| 441 |
+
|
| 442 |
+
def _row_state_specs(state):
|
| 443 |
+
systems = P("systems")
|
| 444 |
+
return jax.tree_util.tree_map(lambda _value: systems, state)
|
| 445 |
+
|
| 446 |
+
|
| 447 |
+
def _row_model_specs(model):
|
| 448 |
+
return CompiledWaveFunctions(
|
| 449 |
+
kernel=jax.tree_util.tree_map(lambda _value: P(), model.kernel),
|
| 450 |
+
trees=jax.tree_util.tree_map(lambda _value: P("systems"), model.trees),
|
| 451 |
+
)
|
| 452 |
+
|
| 453 |
+
|
| 454 |
+
def _row_model_sharding(mesh: Mesh, model):
|
| 455 |
+
return CompiledWaveFunctions(
|
| 456 |
+
kernel=_replicated_sharding(mesh, model.kernel),
|
| 457 |
+
trees=_system_sharding(mesh, model.trees),
|
| 458 |
+
)
|
| 459 |
+
|
| 460 |
+
|
| 461 |
+
def _build_rows_mcmc_step(
|
| 462 |
+
mesh: Mesh,
|
| 463 |
+
state,
|
| 464 |
+
model,
|
| 465 |
+
context,
|
| 466 |
+
*,
|
| 467 |
+
replica_steps: int,
|
| 468 |
+
walker_chunk_size: int,
|
| 469 |
+
):
|
| 470 |
+
state_specs = _row_state_specs(state)
|
| 471 |
+
model_specs = _row_model_specs(model)
|
| 472 |
+
context_specs = jax.tree_util.tree_map(lambda _value: P("systems"), context)
|
| 473 |
+
state_sharding = _system_sharding(mesh, state)
|
| 474 |
+
model_sharding = _row_model_sharding(mesh, model)
|
| 475 |
+
context_sharding = _system_sharding(mesh, context)
|
| 476 |
+
|
| 477 |
+
def local_step(state_local, model_local, context_local):
|
| 478 |
+
out = _step_compiled_rows(
|
| 479 |
+
state_local,
|
| 480 |
+
model_local,
|
| 481 |
+
context_local,
|
| 482 |
+
replica_steps=int(replica_steps),
|
| 483 |
+
walker_chunk_size=int(walker_chunk_size),
|
| 484 |
+
)
|
| 485 |
+
local_count = jnp.asarray(out.q.shape[0] * out.q.shape[1], dtype=jnp.int32)
|
| 486 |
+
global_count = jax.lax.psum(local_count, "systems")
|
| 487 |
+
guard = global_count.astype(out.q.dtype) * jnp.asarray(0.0, out.q.dtype)
|
| 488 |
+
return eqx.tree_at(lambda value: value.q, out, out.q + guard)
|
| 489 |
+
|
| 490 |
+
mapped = jax.shard_map(
|
| 491 |
+
local_step,
|
| 492 |
+
mesh=mesh,
|
| 493 |
+
in_specs=(state_specs, model_specs, context_specs),
|
| 494 |
+
out_specs=state_specs,
|
| 495 |
+
check_vma=False,
|
| 496 |
+
)
|
| 497 |
+
return jax.jit(
|
| 498 |
+
mapped,
|
| 499 |
+
in_shardings=(state_sharding, model_sharding, context_sharding),
|
| 500 |
+
out_shardings=state_sharding,
|
| 501 |
+
donate_argnums=(0,),
|
| 502 |
+
)
|
| 503 |
+
|
| 504 |
+
|
| 505 |
+
def _build_singular_mcmc_step(
|
| 506 |
+
mesh: Mesh,
|
| 507 |
+
state,
|
| 508 |
+
state_sharding,
|
| 509 |
+
model_sharding,
|
| 510 |
+
context_sharding,
|
| 511 |
+
*,
|
| 512 |
+
replica_steps: int,
|
| 513 |
+
walker_chunk_size: int,
|
| 514 |
+
):
|
| 515 |
+
state_specs = _single_state_specs(state)
|
| 516 |
+
|
| 517 |
+
def local_step(state_local, model_local, context_local):
|
| 518 |
+
out = _step_single(
|
| 519 |
+
state_local,
|
| 520 |
+
model_local,
|
| 521 |
+
context_local,
|
| 522 |
+
replica_steps=int(replica_steps),
|
| 523 |
+
walker_chunk_size=int(walker_chunk_size),
|
| 524 |
+
)
|
| 525 |
+
local_count = jnp.asarray(out.q.shape[0], dtype=jnp.int32)
|
| 526 |
+
global_count = jax.lax.psum(local_count, "batch")
|
| 527 |
+
guard = global_count.astype(out.q.dtype) * jnp.asarray(0.0, out.q.dtype)
|
| 528 |
+
return eqx.tree_at(lambda value: value.q, out, out.q + guard)
|
| 529 |
+
|
| 530 |
+
mapped = jax.shard_map(
|
| 531 |
+
local_step,
|
| 532 |
+
mesh=mesh,
|
| 533 |
+
in_specs=(state_specs, P(), P()),
|
| 534 |
+
out_specs=state_specs,
|
| 535 |
+
check_vma=False,
|
| 536 |
+
)
|
| 537 |
+
return jax.jit(
|
| 538 |
+
mapped,
|
| 539 |
+
in_shardings=(state_sharding, model_sharding, context_sharding),
|
| 540 |
+
out_shardings=state_sharding,
|
| 541 |
+
donate_argnums=(0,),
|
| 542 |
+
)
|
| 543 |
+
|
| 544 |
+
|
| 545 |
def _system_sharding(mesh: Mesh, value):
|
| 546 |
return jax.tree_util.tree_map(
|
| 547 |
lambda array: NamedSharding(
|
|
|
|
| 647 |
self._energy_frames: dict[int, Any] = {}
|
| 648 |
self._context_meshes: dict[int, Mesh] = {}
|
| 649 |
self._contest_mesh: Mesh | None = None
|
| 650 |
+
self._contest_step_entries: dict[tuple[int, int], Any] = {}
|
| 651 |
+
self._contest_adapt_entry: Any | None = None
|
| 652 |
self._singular_mesh: Mesh | None = None
|
| 653 |
self._singular_state_sharding: Any | None = None
|
| 654 |
self._singular_model_sharding: Any | None = None
|
|
|
|
| 656 |
self._singular_step_entries: dict[tuple[int, int], Any] = {}
|
| 657 |
self._singular_adapt_entry: Any | None = None
|
| 658 |
self._singular_energy_entries: dict[int, Any] = {}
|
| 659 |
+
self._contest_energy_entries: dict[int, Any] = {}
|
| 660 |
|
| 661 |
def build_system(self, system, energy: EnergyConfig):
|
| 662 |
context, energy_inputs = build_context_and_energy(
|
|
|
|
| 808 |
self._energy_frames[id(routed)] = frames
|
| 809 |
self._context_meshes[id(routed)] = mesh
|
| 810 |
self._contest_mesh = mesh
|
| 811 |
+
self._contest_step_entries.clear()
|
| 812 |
+
self._contest_adapt_entry = None
|
| 813 |
+
self._contest_energy_entries.clear()
|
| 814 |
return routed
|
| 815 |
|
| 816 |
def release_context(self, context) -> None:
|
|
|
|
| 818 |
self._energy_frames.pop(id(context), None)
|
| 819 |
self._context_meshes.pop(id(context), None)
|
| 820 |
self._contest_mesh = None
|
| 821 |
+
self._contest_step_entries.clear()
|
| 822 |
+
self._contest_adapt_entry = None
|
| 823 |
+
self._contest_energy_entries.clear()
|
| 824 |
|
| 825 |
def beam_candidates(
|
| 826 |
self,
|
|
|
|
| 1066 |
key = (int(replica_steps), int(walker_chunk_size))
|
| 1067 |
step = self._singular_step_entries.get(key)
|
| 1068 |
if step is None:
|
| 1069 |
+
step = _build_singular_mcmc_step(
|
| 1070 |
+
self._singular_mesh,
|
| 1071 |
+
state,
|
| 1072 |
+
self._singular_state_sharding,
|
| 1073 |
+
self._singular_model_sharding,
|
| 1074 |
+
self._singular_context_sharding,
|
| 1075 |
+
replica_steps=key[0],
|
| 1076 |
+
walker_chunk_size=key[1],
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1077 |
)
|
| 1078 |
self._singular_step_entries[key] = step
|
| 1079 |
return step(state, model, context)
|
| 1080 |
if not isinstance(model, CompiledWaveFunctions):
|
| 1081 |
raise TypeError("multirow eval MCMC requires compiled wavefunctions")
|
| 1082 |
+
mesh = self._context_meshes.get(id(context))
|
| 1083 |
+
if mesh is None:
|
| 1084 |
+
raise RuntimeError("contest MCMC mesh is unavailable")
|
| 1085 |
+
key = (int(replica_steps), int(walker_chunk_size))
|
| 1086 |
+
step = self._contest_step_entries.get(key)
|
| 1087 |
+
if step is None:
|
| 1088 |
+
step = _build_rows_mcmc_step(
|
| 1089 |
+
mesh,
|
| 1090 |
+
state,
|
| 1091 |
+
model,
|
| 1092 |
+
context,
|
| 1093 |
+
replica_steps=key[0],
|
| 1094 |
+
walker_chunk_size=key[1],
|
| 1095 |
+
)
|
| 1096 |
+
self._contest_step_entries[key] = step
|
| 1097 |
+
return step(state, model, context)
|
| 1098 |
|
| 1099 |
def adapt_mcmc(self, state, config: EvalMCMCConfig):
|
| 1100 |
arguments = (
|
|
|
|
| 1105 |
jnp.asarray(config.haar_target_acceptance, dtype=jnp.float32),
|
| 1106 |
)
|
| 1107 |
if state.q.ndim == 5:
|
| 1108 |
+
if self._contest_mesh is None:
|
| 1109 |
+
raise RuntimeError("contest adaptation mesh is unavailable")
|
| 1110 |
+
if self._contest_adapt_entry is None:
|
| 1111 |
+
replicated = NamedSharding(self._contest_mesh, P())
|
| 1112 |
+
state_sharding = _system_sharding(self._contest_mesh, state)
|
| 1113 |
+
self._contest_adapt_entry = jax.jit(
|
| 1114 |
+
_adapt_rows,
|
| 1115 |
+
in_shardings=(
|
| 1116 |
+
state_sharding,
|
| 1117 |
+
replicated,
|
| 1118 |
+
replicated,
|
| 1119 |
+
replicated,
|
| 1120 |
+
replicated,
|
| 1121 |
+
),
|
| 1122 |
+
out_shardings=state_sharding,
|
| 1123 |
+
)
|
| 1124 |
+
return self._contest_adapt_entry(*arguments)
|
| 1125 |
if self._singular_mesh is None or self._singular_state_sharding is None:
|
| 1126 |
raise RuntimeError("singular eval placement has not been prepared")
|
| 1127 |
if self._singular_adapt_entry is None:
|
|
|
|
| 1205 |
chunk_size = int(config.chunk_size)
|
| 1206 |
if isinstance(model, CompiledWaveFunctions):
|
| 1207 |
frames = self._frames(context)
|
| 1208 |
+
mesh = self._context_meshes.get(id(context))
|
| 1209 |
+
if mesh is None:
|
| 1210 |
+
raise RuntimeError("contest energy mesh is unavailable")
|
| 1211 |
+
energy = self._contest_energy_entries.get(chunk_size)
|
| 1212 |
+
if energy is None:
|
| 1213 |
+
energy = _build_compiled_energy_rows(mesh, chunk_size)
|
| 1214 |
+
self._contest_energy_entries[chunk_size] = energy
|
| 1215 |
+
return energy(
|
| 1216 |
model.kernel,
|
| 1217 |
model.trees,
|
| 1218 |
frames,
|
| 1219 |
q,
|
|
|
|
| 1220 |
)
|
| 1221 |
if not isinstance(model, CompiledWaveFunction):
|
| 1222 |
raise TypeError("singular eval energy requires a compiled wavefunction")
|
|
|
|
| 1230 |
self._singular_mesh,
|
| 1231 |
P("batch", None, None),
|
| 1232 |
)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1233 |
q = jax.device_put(q, q_sharding)
|
| 1234 |
frames = self._frames(context)
|
| 1235 |
frame_sharding = _replicated_sharding(
|
|
|
|
| 1239 |
frames = jax.device_put(frames, frame_sharding)
|
| 1240 |
energy = self._singular_energy_entries.get(chunk_size)
|
| 1241 |
if energy is None:
|
| 1242 |
+
energy = _build_compiled_energy_single(
|
| 1243 |
+
self._singular_mesh,
|
| 1244 |
+
chunk_size,
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1245 |
)
|
| 1246 |
self._singular_energy_entries[chunk_size] = energy
|
| 1247 |
+
outputs = energy(
|
| 1248 |
model.kernel,
|
| 1249 |
model.tree,
|
| 1250 |
frames,
|
| 1251 |
q,
|
| 1252 |
)
|
| 1253 |
+
return tuple(jnp.expand_dims(value, axis=0) for value in outputs)
|
| 1254 |
|
| 1255 |
def block_until_ready(self, value) -> None:
|
| 1256 |
jax.block_until_ready(value)
|
src/hamiltonzero/modes/finetune.py
CHANGED
|
@@ -80,21 +80,14 @@ def _burn_in(
|
|
| 80 |
context,
|
| 81 |
state: REState,
|
| 82 |
config: FineTuneConfig,
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| 83 |
) -> REState:
|
| 84 |
-
replica_steps = config.mcmc.burn_in_replica_steps
|
| 85 |
-
step_mcmc = eqx.filter_jit(
|
| 86 |
-
functools.partial(
|
| 87 |
-
run_batched,
|
| 88 |
-
n_steps=replica_steps,
|
| 89 |
-
walker_chunk_size=config.mcmc.walker_chunk_size,
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| 90 |
-
)
|
| 91 |
-
)
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-
adapt = eqx.filter_jit(functools.partial(_adapt, config=config))
|
| 93 |
for iteration in range(config.mcmc.burn_in):
|
| 94 |
state = step_mcmc(
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| 95 |
model,
|
| 96 |
context,
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| 97 |
-
state,
|
| 98 |
)
|
| 99 |
if iteration > 0 and iteration % config.mcmc.adapt_every == 0:
|
| 100 |
state = adapt(state)
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@@ -109,9 +102,35 @@ def _replicate(value, sharding: NamedSharding):
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| 109 |
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| 111 |
def _place_state(state: REState, mesh: Mesh) -> REState:
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| 112 |
replicated = NamedSharding(mesh, P())
|
| 113 |
batched = NamedSharding(mesh, P("batch"))
|
| 114 |
-
|
| 115 |
q=batched,
|
| 116 |
log_p=batched,
|
| 117 |
grad_log_p=batched,
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@@ -128,7 +147,83 @@ def _place_state(state: REState, mesh: Mesh) -> REState:
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| 128 |
n_haar_accept=batched,
|
| 129 |
n_haar=batched,
|
| 130 |
)
|
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-
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| 132 |
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| 133 |
|
| 134 |
def _metric(
|
|
@@ -175,10 +270,8 @@ def run_finetune(
|
|
| 175 |
initial_m=config.mcmc.initial_haar_sites,
|
| 176 |
initial_sigma=config.mcmc.initial_sigma,
|
| 177 |
)
|
| 178 |
-
reused = False
|
| 179 |
if config.mcmc.reuse_mcmc is not None:
|
| 180 |
state = load_mcmc(config.mcmc.reuse_mcmc, state)
|
| 181 |
-
reused = True
|
| 182 |
key, _route_key = jax.random.split(key)
|
| 183 |
freeze_route = eqx.filter_jit(
|
| 184 |
functools.partial(
|
|
@@ -222,6 +315,10 @@ def run_finetune(
|
|
| 222 |
)
|
| 223 |
mesh = Mesh(np.asarray(devices, dtype=object), ("batch",))
|
| 224 |
replicated = NamedSharding(mesh, P())
|
|
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|
| 225 |
model = _replicate(model, replicated)
|
| 226 |
context = _replicate(context, replicated)
|
| 227 |
energy_frame = _replicate(energy_frame, replicated)
|
|
@@ -234,6 +331,42 @@ def run_finetune(
|
|
| 234 |
jnp.zeros((1, config.mcmc.batch_size), dtype=jnp.complex64),
|
| 235 |
kfac_data,
|
| 236 |
)
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| 237 |
kfac = init_finetune_kfac_state(
|
| 238 |
config.kfac,
|
| 239 |
model,
|
|
@@ -244,30 +377,23 @@ def run_finetune(
|
|
| 244 |
key=jax.random.fold_in(key, 0xCAFE),
|
| 245 |
multi_device=mesh.size > 1,
|
| 246 |
)
|
| 247 |
-
|
| 248 |
-
|
| 249 |
-
|
| 250 |
-
|
| 251 |
-
|
| 252 |
-
|
| 253 |
-
|
| 254 |
-
)
|
| 255 |
-
)
|
| 256 |
-
adapt = eqx.filter_jit(functools.partial(_adapt, config=config))
|
| 257 |
-
local_energy = eqx.filter_jit(
|
| 258 |
-
functools.partial(
|
| 259 |
-
vmc_energy_custom_lap_finetune,
|
| 260 |
-
chunk_size=config.energy.chunk_size,
|
| 261 |
-
)
|
| 262 |
)
|
|
|
|
| 263 |
run_started = time.perf_counter()
|
| 264 |
last_metric = None
|
| 265 |
for step in range(config.steps):
|
| 266 |
step_started = time.perf_counter()
|
| 267 |
state = step_mcmc(
|
|
|
|
| 268 |
model,
|
| 269 |
context,
|
| 270 |
-
state,
|
| 271 |
)
|
| 272 |
if step > 0 and step % config.mcmc.adapt_every == 0:
|
| 273 |
state = adapt(state)
|
|
@@ -277,10 +403,9 @@ def run_finetune(
|
|
| 277 |
energy_frame,
|
| 278 |
q_cold,
|
| 279 |
)
|
| 280 |
-
target =
|
| 281 |
total[None],
|
| 282 |
context_batch.s_norm,
|
| 283 |
-
mad_width=config.kfac.mad_clip_width,
|
| 284 |
)
|
| 285 |
key, key_kfac = jax.random.split(key)
|
| 286 |
model, kfac = apply_finetune_kfac_step(
|
|
|
|
| 80 |
context,
|
| 81 |
state: REState,
|
| 82 |
config: FineTuneConfig,
|
| 83 |
+
step_mcmc,
|
| 84 |
+
adapt,
|
| 85 |
) -> REState:
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
| 86 |
for iteration in range(config.mcmc.burn_in):
|
| 87 |
state = step_mcmc(
|
| 88 |
+
state,
|
| 89 |
model,
|
| 90 |
context,
|
|
|
|
| 91 |
)
|
| 92 |
if iteration > 0 and iteration % config.mcmc.adapt_every == 0:
|
| 93 |
state = adapt(state)
|
|
|
|
| 102 |
|
| 103 |
|
| 104 |
def _place_state(state: REState, mesh: Mesh) -> REState:
|
| 105 |
+
return jax.device_put(state, _state_sharding(mesh))
|
| 106 |
+
|
| 107 |
+
|
| 108 |
+
def _state_specs() -> REState:
|
| 109 |
+
walkers = P("batch")
|
| 110 |
+
replicated = P()
|
| 111 |
+
return REState(
|
| 112 |
+
q=walkers,
|
| 113 |
+
log_p=walkers,
|
| 114 |
+
grad_log_p=walkers,
|
| 115 |
+
beta=replicated,
|
| 116 |
+
sigma=replicated,
|
| 117 |
+
step=replicated,
|
| 118 |
+
key=walkers,
|
| 119 |
+
n_local_accept=walkers,
|
| 120 |
+
n_local=walkers,
|
| 121 |
+
n_swap_accept=walkers,
|
| 122 |
+
n_swap=walkers,
|
| 123 |
+
mask=replicated,
|
| 124 |
+
m=replicated,
|
| 125 |
+
n_haar_accept=walkers,
|
| 126 |
+
n_haar=walkers,
|
| 127 |
+
)
|
| 128 |
+
|
| 129 |
+
|
| 130 |
+
def _state_sharding(mesh: Mesh) -> REState:
|
| 131 |
replicated = NamedSharding(mesh, P())
|
| 132 |
batched = NamedSharding(mesh, P("batch"))
|
| 133 |
+
return REState(
|
| 134 |
q=batched,
|
| 135 |
log_p=batched,
|
| 136 |
grad_log_p=batched,
|
|
|
|
| 147 |
n_haar_accept=batched,
|
| 148 |
n_haar=batched,
|
| 149 |
)
|
| 150 |
+
|
| 151 |
+
|
| 152 |
+
def _build_mcmc_entry(
|
| 153 |
+
mesh: Mesh,
|
| 154 |
+
state_sharding,
|
| 155 |
+
model_sharding,
|
| 156 |
+
context_sharding,
|
| 157 |
+
*,
|
| 158 |
+
replica_steps: int,
|
| 159 |
+
walker_chunk_size: int | None,
|
| 160 |
+
):
|
| 161 |
+
specs = _state_specs()
|
| 162 |
+
|
| 163 |
+
def local_step(state, model, context):
|
| 164 |
+
out = run_batched(
|
| 165 |
+
model,
|
| 166 |
+
context,
|
| 167 |
+
state,
|
| 168 |
+
n_steps=int(replica_steps),
|
| 169 |
+
walker_chunk_size=walker_chunk_size,
|
| 170 |
+
)
|
| 171 |
+
local_count = jnp.asarray(out.q.shape[0], dtype=jnp.int32)
|
| 172 |
+
global_count = jax.lax.psum(local_count, "batch")
|
| 173 |
+
guard = global_count.astype(out.q.dtype) * jnp.asarray(0.0, out.q.dtype)
|
| 174 |
+
return eqx.tree_at(lambda value: value.q, out, out.q + guard)
|
| 175 |
+
|
| 176 |
+
mapped = jax.shard_map(
|
| 177 |
+
local_step,
|
| 178 |
+
mesh=mesh,
|
| 179 |
+
in_specs=(specs, P(), P()),
|
| 180 |
+
out_specs=specs,
|
| 181 |
+
check_vma=False,
|
| 182 |
+
)
|
| 183 |
+
return jax.jit(
|
| 184 |
+
mapped,
|
| 185 |
+
in_shardings=(state_sharding, model_sharding, context_sharding),
|
| 186 |
+
out_shardings=state_sharding,
|
| 187 |
+
donate_argnums=(0,),
|
| 188 |
+
)
|
| 189 |
+
|
| 190 |
+
|
| 191 |
+
def _build_energy_entry(
|
| 192 |
+
mesh: Mesh,
|
| 193 |
+
model_sharding,
|
| 194 |
+
frame_sharding,
|
| 195 |
+
*,
|
| 196 |
+
chunk_size: int,
|
| 197 |
+
):
|
| 198 |
+
q_spec = P("batch", None, None)
|
| 199 |
+
output_spec = P("batch")
|
| 200 |
+
|
| 201 |
+
def local_energy(model, frame, q):
|
| 202 |
+
outputs = vmc_energy_custom_lap_finetune(
|
| 203 |
+
model,
|
| 204 |
+
frame,
|
| 205 |
+
q,
|
| 206 |
+
chunk_size=int(chunk_size),
|
| 207 |
+
)
|
| 208 |
+
local_count = jnp.asarray(q.shape[0], dtype=jnp.int32)
|
| 209 |
+
global_count = jax.lax.psum(local_count, "batch")
|
| 210 |
+
guard = global_count.astype(jnp.float32) * jnp.asarray(0.0, jnp.float32)
|
| 211 |
+
return tuple(value + guard.astype(value.dtype) for value in outputs)
|
| 212 |
+
|
| 213 |
+
mapped = jax.shard_map(
|
| 214 |
+
local_energy,
|
| 215 |
+
mesh=mesh,
|
| 216 |
+
in_specs=(P(), P(), q_spec),
|
| 217 |
+
out_specs=(output_spec,) * 4,
|
| 218 |
+
check_vma=False,
|
| 219 |
+
)
|
| 220 |
+
q_sharding = NamedSharding(mesh, q_spec)
|
| 221 |
+
output_sharding = NamedSharding(mesh, output_spec)
|
| 222 |
+
return jax.jit(
|
| 223 |
+
mapped,
|
| 224 |
+
in_shardings=(model_sharding, frame_sharding, q_sharding),
|
| 225 |
+
out_shardings=(output_sharding,) * 4,
|
| 226 |
+
)
|
| 227 |
|
| 228 |
|
| 229 |
def _metric(
|
|
|
|
| 270 |
initial_m=config.mcmc.initial_haar_sites,
|
| 271 |
initial_sigma=config.mcmc.initial_sigma,
|
| 272 |
)
|
|
|
|
| 273 |
if config.mcmc.reuse_mcmc is not None:
|
| 274 |
state = load_mcmc(config.mcmc.reuse_mcmc, state)
|
|
|
|
| 275 |
key, _route_key = jax.random.split(key)
|
| 276 |
freeze_route = eqx.filter_jit(
|
| 277 |
functools.partial(
|
|
|
|
| 315 |
)
|
| 316 |
mesh = Mesh(np.asarray(devices, dtype=object), ("batch",))
|
| 317 |
replicated = NamedSharding(mesh, P())
|
| 318 |
+
state_sharding = _state_sharding(mesh)
|
| 319 |
+
model_sharding = jax.tree_util.tree_map(lambda _value: replicated, model)
|
| 320 |
+
context_sharding = jax.tree_util.tree_map(lambda _value: replicated, context)
|
| 321 |
+
frame_sharding = jax.tree_util.tree_map(lambda _value: replicated, energy_frame)
|
| 322 |
model = _replicate(model, replicated)
|
| 323 |
context = _replicate(context, replicated)
|
| 324 |
energy_frame = _replicate(energy_frame, replicated)
|
|
|
|
| 331 |
jnp.zeros((1, config.mcmc.batch_size), dtype=jnp.complex64),
|
| 332 |
kfac_data,
|
| 333 |
)
|
| 334 |
+
mcmc_entries = {}
|
| 335 |
+
|
| 336 |
+
def mcmc_entry(replica_steps: int):
|
| 337 |
+
entry_key = (int(replica_steps), config.mcmc.walker_chunk_size)
|
| 338 |
+
entry = mcmc_entries.get(entry_key)
|
| 339 |
+
if entry is None:
|
| 340 |
+
entry = _build_mcmc_entry(
|
| 341 |
+
mesh,
|
| 342 |
+
state_sharding,
|
| 343 |
+
model_sharding,
|
| 344 |
+
context_sharding,
|
| 345 |
+
replica_steps=entry_key[0],
|
| 346 |
+
walker_chunk_size=entry_key[1],
|
| 347 |
+
)
|
| 348 |
+
mcmc_entries[entry_key] = entry
|
| 349 |
+
return entry
|
| 350 |
+
|
| 351 |
+
adapt = jax.jit(
|
| 352 |
+
functools.partial(_adapt, config=config),
|
| 353 |
+
in_shardings=(state_sharding,),
|
| 354 |
+
out_shardings=state_sharding,
|
| 355 |
+
)
|
| 356 |
+
local_energy = _build_energy_entry(
|
| 357 |
+
mesh,
|
| 358 |
+
model_sharding,
|
| 359 |
+
frame_sharding,
|
| 360 |
+
chunk_size=config.energy.chunk_size,
|
| 361 |
+
)
|
| 362 |
+
target_entry = jax.jit(
|
| 363 |
+
functools.partial(
|
| 364 |
+
process_finetune_targets,
|
| 365 |
+
mad_width=config.kfac.mad_clip_width,
|
| 366 |
+
),
|
| 367 |
+
in_shardings=(kfac_data, replicated),
|
| 368 |
+
out_shardings=kfac_data,
|
| 369 |
+
)
|
| 370 |
kfac = init_finetune_kfac_state(
|
| 371 |
config.kfac,
|
| 372 |
model,
|
|
|
|
| 377 |
key=jax.random.fold_in(key, 0xCAFE),
|
| 378 |
multi_device=mesh.size > 1,
|
| 379 |
)
|
| 380 |
+
state = _burn_in(
|
| 381 |
+
model,
|
| 382 |
+
context,
|
| 383 |
+
state,
|
| 384 |
+
config,
|
| 385 |
+
mcmc_entry(config.mcmc.burn_in_replica_steps),
|
| 386 |
+
adapt,
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 387 |
)
|
| 388 |
+
step_mcmc = mcmc_entry(config.mcmc.steps)
|
| 389 |
run_started = time.perf_counter()
|
| 390 |
last_metric = None
|
| 391 |
for step in range(config.steps):
|
| 392 |
step_started = time.perf_counter()
|
| 393 |
state = step_mcmc(
|
| 394 |
+
state,
|
| 395 |
model,
|
| 396 |
context,
|
|
|
|
| 397 |
)
|
| 398 |
if step > 0 and step % config.mcmc.adapt_every == 0:
|
| 399 |
state = adapt(state)
|
|
|
|
| 403 |
energy_frame,
|
| 404 |
q_cold,
|
| 405 |
)
|
| 406 |
+
target = target_entry(
|
| 407 |
total[None],
|
| 408 |
context_batch.s_norm,
|
|
|
|
| 409 |
)
|
| 410 |
key, key_kfac = jax.random.split(key)
|
| 411 |
model, kfac = apply_finetune_kfac_step(
|
src/hamiltonzero/modes/train.py
CHANGED
|
@@ -13,15 +13,23 @@ import jax.numpy as jnp
|
|
| 13 |
import numpy as np
|
| 14 |
from jax.sharding import Mesh, NamedSharding, PartitionSpec as P
|
| 15 |
|
| 16 |
-
from hamiltonzero.checkpoint import load_mcmc, save_model
|
| 17 |
-
from hamiltonzero.compiled.tree import
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from hamiltonzero.compiled.types import (
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CompiledWaveFunction,
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from hamiltonzero.config import TrainConfig
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from hamiltonzero.data import build_context_and_energy, load_systems
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from hamiltonzero.energy import vmc_energy_custom_lap_compiled
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from hamiltonzero.energy.frame import compile_energy_frame
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from hamiltonzero.mcmc import (
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REState,
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def
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value,
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def _replicate(mesh: Mesh, value):
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return jax.device_put(value, jax.tree_util.tree_map(lambda _: replicated, value))
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def _place_routes(mesh: Mesh, value):
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return jax.device_put(value,
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def _host_pool(value):
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def
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)
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-
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def _adapt_routes(state, config):
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def _sampled_energy(kernel, trees, frames, q, chunk_size):
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def one(tree, frame, q_row):
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return vmc_energy_custom_lap_compiled(
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kernel,
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tree,
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@@ -187,6 +359,102 @@ def _sampled_energy(kernel, trees, frames, q, chunk_size):
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return jax.vmap(one)(trees, frames, q)
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| 190 |
def _mode_energy(kernel, tree, frame, q_canonical, mode_perm, chunk_size):
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| 191 |
q_mode = jnp.take(q_canonical, mode_perm, axis=-2)
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| 192 |
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@@ -207,6 +475,92 @@ def _mode_energy(kernel, tree, frame, q_canonical, mode_perm, chunk_size):
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return jax.vmap(one)(q_mode)
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| 210 |
def _initial_system_state(
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| 211 |
model,
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| 212 |
context,
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@@ -218,7 +572,7 @@ def _initial_system_state(
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mesh,
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compile_plan,
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compile_trees,
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-
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):
|
| 223 |
walkers = config.mcmc.batch_size // ROUTE_SAMPLES
|
| 224 |
cpu = jax.devices("cpu")[0]
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@@ -253,21 +607,28 @@ def _initial_system_state(
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| 253 |
sampler = _place_routes(mesh, sampler)
|
| 254 |
contexts = _place_routes(mesh, contexts)
|
| 255 |
perms = _place_routes(mesh, perms)
|
| 256 |
-
trunk = compile_plan(model, context)
|
| 257 |
-
|
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-
trees = compile_trees(
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| 259 |
-
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| 271 |
return _SystemState(sampler=sampler, context=contexts, perms=perms)
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| 272 |
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| 273 |
|
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@@ -290,6 +651,8 @@ def run_train(
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| 290 |
) -> TrainResult:
|
| 291 |
if config.mcmc.batch_size % ROUTE_SAMPLES:
|
| 292 |
raise ValueError("mcmc.batch_size must be divisible by K=8")
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| 293 |
systems = load_systems(config.systems)
|
| 294 |
if not systems:
|
| 295 |
raise ValueError("training requires at least one system")
|
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@@ -308,29 +671,53 @@ def run_train(
|
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| 308 |
energy_inputs = [energy for _context, energy in systems_data]
|
| 309 |
key = jax.random.PRNGKey(config.seed)
|
| 310 |
key_model, key_mcmc = jax.random.split(key)
|
| 311 |
-
model =
|
| 312 |
devices = tuple(jax.devices())
|
| 313 |
-
if len(devices)
|
| 314 |
-
raise ValueError(
|
| 315 |
-
|
| 316 |
-
)
|
| 317 |
-
mesh = Mesh(np.asarray(devices[:ROUTE_SAMPLES], dtype=object), ("systems",))
|
| 318 |
model = _replicate(mesh, model)
|
| 319 |
-
|
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-
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-
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)
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)
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| 334 |
system_states: list[_SystemState | None] = [None] * len(systems)
|
| 335 |
|
| 336 |
def get_system(index: int):
|
|
@@ -346,13 +733,19 @@ def run_train(
|
|
| 346 |
mesh=mesh,
|
| 347 |
compile_plan=compile_plan,
|
| 348 |
compile_trees=compile_trees,
|
| 349 |
-
|
| 350 |
)
|
| 351 |
return _activate_system(mesh, cached)
|
| 352 |
|
| 353 |
first = get_system(0)
|
| 354 |
q_seed = jax.vmap(cold_samples)(first.sampler)
|
| 355 |
-
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| 356 |
kfac = init_router_kfac_state(
|
| 357 |
config.kfac,
|
| 358 |
model,
|
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@@ -365,6 +758,81 @@ def run_train(
|
|
| 365 |
route_tau=config.router.temperature,
|
| 366 |
route_loss_weight=config.router.loss_weight,
|
| 367 |
)
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| 368 |
system_states[0] = _host_system_state(first)
|
| 369 |
del first, q_seed, energy_seed
|
| 370 |
order_rng = np.random.default_rng(config.seed)
|
|
@@ -378,9 +846,12 @@ def run_train(
|
|
| 378 |
order_rng.shuffle(order)
|
| 379 |
system_index = int(order[step % len(order)])
|
| 380 |
state = get_system(system_index)
|
| 381 |
-
trunk = compile_plan(
|
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|
| 382 |
router_kernel = bind_router_kernel(model)
|
| 383 |
-
router_static =
|
| 384 |
router_kernel,
|
| 385 |
trunk,
|
| 386 |
contexts[system_index].route_quotient_node_key,
|
|
@@ -388,13 +859,11 @@ def run_train(
|
|
| 388 |
contexts[system_index].needs_fwl2,
|
| 389 |
)
|
| 390 |
tau = jnp.asarray(config.router.temperature, dtype=jnp.float32)
|
| 391 |
-
router_kernel = _replicate(mesh, router_kernel)
|
| 392 |
-
router_static = _replicate(mesh, router_static)
|
| 393 |
key, key_route = jax.random.split(key)
|
| 394 |
-
new_perms =
|
| 395 |
router_kernel.decoder, router_static, key_route, tau
|
| 396 |
)
|
| 397 |
-
mode_perm =
|
| 398 |
router_kernel.decoder, router_static, tau
|
| 399 |
)
|
| 400 |
state.sampler, state.context = reframe(
|
|
@@ -402,75 +871,81 @@ def run_train(
|
|
| 402 |
)
|
| 403 |
state.perms = new_perms
|
| 404 |
kernel = bind_shared_kernel(model)
|
| 405 |
-
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|
| 406 |
frames = compile_frames(
|
| 407 |
energy_inputs[system_index],
|
| 408 |
contexts[system_index].mask,
|
| 409 |
contexts[system_index].bmask,
|
| 410 |
new_perms,
|
| 411 |
)
|
| 412 |
-
state.sampler =
|
|
|
|
| 413 |
kernel,
|
| 414 |
trees,
|
| 415 |
-
state.context,
|
| 416 |
-
state.sampler,
|
| 417 |
config.mcmc.steps,
|
| 418 |
-
|
| 419 |
-
)
|
| 420 |
if step and step % config.mcmc.adapt_every == 0:
|
| 421 |
-
state.sampler =
|
| 422 |
q_cold = jax.vmap(cold_samples)(state.sampler)
|
|
|
|
| 423 |
total, _exchange, _casimir, _field = sampled_energy(
|
| 424 |
kernel,
|
| 425 |
trees,
|
| 426 |
frames,
|
| 427 |
q_cold,
|
| 428 |
-
config.energy.chunk_size,
|
| 429 |
-
)
|
| 430 |
-
baseline_is_sampled = bool(
|
| 431 |
-
np.asarray(
|
| 432 |
-
jax.device_get(
|
| 433 |
-
jnp.all(
|
| 434 |
-
new_perms.astype(jnp.int32)
|
| 435 |
-
== mode_perm[None, :].astype(jnp.int32)
|
| 436 |
-
)
|
| 437 |
-
)
|
| 438 |
-
)
|
| 439 |
)
|
|
|
|
| 440 |
if baseline_is_sampled:
|
| 441 |
baseline_total = total
|
| 442 |
-
baseline_weights = jnp.
|
| 443 |
-
total.shape,
|
| 444 |
-
1.0 / total.shape[-1],
|
| 445 |
-
dtype=total.real.dtype,
|
| 446 |
-
)
|
| 447 |
else:
|
| 448 |
-
mode_tree =
|
| 449 |
-
|
|
|
|
| 450 |
energy_inputs[system_index],
|
| 451 |
contexts[system_index].mask,
|
| 452 |
contexts[system_index].bmask,
|
| 453 |
mode_perm,
|
| 454 |
)
|
| 455 |
-
q_canonical =
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 456 |
baseline_total, _bx, _bc, _bf, candidate_log_p = mode_energy(
|
| 457 |
kernel,
|
| 458 |
mode_tree,
|
| 459 |
mode_frame,
|
| 460 |
q_canonical,
|
| 461 |
mode_perm,
|
| 462 |
-
config.energy.chunk_size,
|
| 463 |
)
|
| 464 |
sampled_log_p = state.sampler.log_p[..., -1]
|
| 465 |
-
|
|
|
|
| 466 |
baseline_total, candidate_log_p, sampled_log_p
|
| 467 |
)
|
| 468 |
-
target, advantage =
|
| 469 |
total,
|
| 470 |
baseline_total,
|
| 471 |
state.context.s_norm,
|
| 472 |
baseline_weights,
|
| 473 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 474 |
)
|
| 475 |
key, key_kfac = jax.random.split(key)
|
| 476 |
model, kfac = apply_router_kfac_step(
|
|
|
|
| 13 |
import numpy as np
|
| 14 |
from jax.sharding import Mesh, NamedSharding, PartitionSpec as P
|
| 15 |
|
| 16 |
+
from hamiltonzero.checkpoint import load_mcmc, load_model, save_model
|
| 17 |
+
from hamiltonzero.compiled.tree import (
|
| 18 |
+
bind_physical_compiler_kernel,
|
| 19 |
+
compile_physical_tree_from_shared_trunk,
|
| 20 |
+
)
|
| 21 |
+
from hamiltonzero.compiled.trunk import (
|
| 22 |
+
bind_shared_kernel,
|
| 23 |
+
bind_trunk_compiler_kernel,
|
| 24 |
+
compile_shared_trunk_from_kernel,
|
| 25 |
+
)
|
| 26 |
from hamiltonzero.compiled.types import (
|
| 27 |
CompiledWaveFunction,
|
| 28 |
)
|
| 29 |
from hamiltonzero.config import TrainConfig
|
| 30 |
from hamiltonzero.data import build_context_and_energy, load_systems
|
| 31 |
from hamiltonzero.energy import vmc_energy_custom_lap_compiled
|
| 32 |
+
from hamiltonzero.energy.custom_lap import build_W_levels
|
| 33 |
from hamiltonzero.energy.frame import compile_energy_frame
|
| 34 |
from hamiltonzero.mcmc import (
|
| 35 |
REState,
|
|
|
|
| 91 |
)
|
| 92 |
|
| 93 |
|
| 94 |
+
def _systems_sharding(mesh: Mesh, value):
|
| 95 |
+
sharding = NamedSharding(mesh, P("systems"))
|
| 96 |
+
return jax.tree_util.tree_map(lambda _value: sharding, value)
|
| 97 |
+
|
| 98 |
+
|
| 99 |
+
def _replicated_sharding(mesh: Mesh, value):
|
| 100 |
+
sharding = NamedSharding(mesh, P())
|
| 101 |
+
return jax.tree_util.tree_map(lambda _value: sharding, value)
|
|
|
|
|
|
|
| 102 |
|
| 103 |
|
| 104 |
def _replicate(mesh: Mesh, value):
|
| 105 |
+
return jax.device_put(value, _replicated_sharding(mesh, value))
|
|
|
|
| 106 |
|
| 107 |
|
| 108 |
def _place_routes(mesh: Mesh, value):
|
| 109 |
+
return jax.device_put(value, _systems_sharding(mesh, value))
|
| 110 |
|
| 111 |
|
| 112 |
def _host_pool(value):
|
|
|
|
| 137 |
)
|
| 138 |
|
| 139 |
|
| 140 |
+
def _abstract(value):
|
| 141 |
+
return jax.tree_util.tree_map(
|
| 142 |
+
lambda leaf: jax.ShapeDtypeStruct(leaf.shape, leaf.dtype),
|
| 143 |
+
value,
|
| 144 |
)
|
| 145 |
|
| 146 |
|
| 147 |
+
def _owner_reduce(value):
|
| 148 |
+
owner = jax.lax.axis_index("systems") == 0
|
| 149 |
+
if jnp.issubdtype(value.dtype, jnp.bool_):
|
| 150 |
+
return jax.lax.pmax(jnp.where(owner, value, jnp.zeros_like(value)), "systems")
|
| 151 |
+
return jax.lax.psum(jnp.where(owner, value, jnp.zeros_like(value)), "systems")
|
| 152 |
+
|
| 153 |
+
|
| 154 |
+
def _build_owner_entry(mesh: Mesh, function, templates):
|
| 155 |
+
output_template = jax.eval_shape(function, *_abstract(templates))
|
| 156 |
+
input_specs = jax.tree_util.tree_map(lambda _value: P(), templates)
|
| 157 |
+
output_specs = jax.tree_util.tree_map(lambda _value: P(), output_template)
|
| 158 |
+
|
| 159 |
+
def local(*values):
|
| 160 |
+
owner = jax.lax.axis_index("systems") == 0
|
| 161 |
+
output = jax.lax.cond(
|
| 162 |
+
owner,
|
| 163 |
+
lambda args: function(*args),
|
| 164 |
+
lambda _args: jax.tree_util.tree_map(
|
| 165 |
+
lambda value: jnp.zeros(value.shape, value.dtype),
|
| 166 |
+
output_template,
|
| 167 |
+
),
|
| 168 |
+
values,
|
| 169 |
)
|
| 170 |
+
return jax.tree_util.tree_map(_owner_reduce, output)
|
| 171 |
+
|
| 172 |
+
mapped = jax.shard_map(
|
| 173 |
+
local,
|
| 174 |
+
mesh=mesh,
|
| 175 |
+
in_specs=input_specs,
|
| 176 |
+
out_specs=output_specs,
|
| 177 |
+
check_vma=False,
|
| 178 |
+
)
|
| 179 |
+
return jax.jit(
|
| 180 |
+
mapped,
|
| 181 |
+
in_shardings=_replicated_sharding(mesh, templates),
|
| 182 |
+
out_shardings=_replicated_sharding(mesh, output_template),
|
| 183 |
+
)
|
| 184 |
|
| 185 |
|
| 186 |
+
def _compile_tree_local(physical_kernel, trunk, perms):
|
| 187 |
+
tree = compile_physical_tree_from_shared_trunk(
|
| 188 |
+
physical_kernel,
|
| 189 |
+
trunk,
|
| 190 |
+
perms[0],
|
| 191 |
+
)
|
| 192 |
+
return jax.tree_util.tree_map(lambda value: value[None], tree)
|
| 193 |
+
|
| 194 |
+
|
| 195 |
+
def _build_compile_trees(mesh: Mesh, physical_kernel, trunk, perms):
|
| 196 |
+
local_perms = jax.ShapeDtypeStruct((1, perms.shape[1]), perms.dtype)
|
| 197 |
+
local_output = jax.eval_shape(
|
| 198 |
+
_compile_tree_local,
|
| 199 |
+
_abstract(physical_kernel),
|
| 200 |
+
_abstract(trunk),
|
| 201 |
+
local_perms,
|
| 202 |
+
)
|
| 203 |
+
mapped = jax.shard_map(
|
| 204 |
+
_compile_tree_local,
|
| 205 |
+
mesh=mesh,
|
| 206 |
+
in_specs=(P(), P(), P("systems")),
|
| 207 |
+
out_specs=jax.tree_util.tree_map(lambda _value: P("systems"), local_output),
|
| 208 |
+
check_vma=False,
|
| 209 |
+
)
|
| 210 |
+
output_template = jax.eval_shape(
|
| 211 |
+
mapped,
|
| 212 |
+
_abstract(physical_kernel),
|
| 213 |
+
_abstract(trunk),
|
| 214 |
+
_abstract(perms),
|
| 215 |
+
)
|
| 216 |
+
return jax.jit(
|
| 217 |
+
mapped,
|
| 218 |
+
in_shardings=(
|
| 219 |
+
_replicated_sharding(mesh, physical_kernel),
|
| 220 |
+
_replicated_sharding(mesh, trunk),
|
| 221 |
+
NamedSharding(mesh, P("systems")),
|
| 222 |
+
),
|
| 223 |
+
out_shardings=_systems_sharding(mesh, output_template),
|
| 224 |
+
)
|
| 225 |
+
|
| 226 |
+
|
| 227 |
+
def _compile_frame_local(inputs, mask, bmask, perms):
|
| 228 |
+
frame = compile_energy_frame(inputs, mask, bmask, perms[0])
|
| 229 |
+
return jax.tree_util.tree_map(lambda value: value[None], frame)
|
| 230 |
+
|
| 231 |
+
|
| 232 |
+
def _build_compile_frames(mesh: Mesh, inputs, mask, bmask, perms):
|
| 233 |
+
local_perms = jax.ShapeDtypeStruct((1, perms.shape[1]), perms.dtype)
|
| 234 |
+
local_output = jax.eval_shape(
|
| 235 |
+
_compile_frame_local,
|
| 236 |
+
_abstract(inputs),
|
| 237 |
+
_abstract(mask),
|
| 238 |
+
_abstract(bmask),
|
| 239 |
+
local_perms,
|
| 240 |
+
)
|
| 241 |
+
mapped = jax.shard_map(
|
| 242 |
+
_compile_frame_local,
|
| 243 |
+
mesh=mesh,
|
| 244 |
+
in_specs=(P(), P(), P(), P("systems")),
|
| 245 |
+
out_specs=jax.tree_util.tree_map(lambda _value: P("systems"), local_output),
|
| 246 |
+
check_vma=False,
|
| 247 |
+
)
|
| 248 |
+
output_template = jax.eval_shape(
|
| 249 |
+
mapped,
|
| 250 |
+
_abstract(inputs),
|
| 251 |
+
_abstract(mask),
|
| 252 |
+
_abstract(bmask),
|
| 253 |
+
_abstract(perms),
|
| 254 |
+
)
|
| 255 |
+
return jax.jit(
|
| 256 |
+
mapped,
|
| 257 |
+
in_shardings=(
|
| 258 |
+
_replicated_sharding(mesh, inputs),
|
| 259 |
+
NamedSharding(mesh, P()),
|
| 260 |
+
NamedSharding(mesh, P()),
|
| 261 |
+
NamedSharding(mesh, P("systems")),
|
| 262 |
+
),
|
| 263 |
+
out_shardings=_systems_sharding(mesh, output_template),
|
| 264 |
+
)
|
| 265 |
+
|
| 266 |
+
|
| 267 |
+
def _run_routes_local(state, kernel, trees, n_steps, chunk_size):
|
| 268 |
+
sampler = jax.tree_util.tree_map(lambda value: value[0], state)
|
| 269 |
+
tree = jax.tree_util.tree_map(lambda value: value[0], trees)
|
| 270 |
+
sampler = run_batched(
|
| 271 |
+
CompiledWaveFunction(kernel=kernel, tree=tree),
|
| 272 |
+
None,
|
| 273 |
+
sampler,
|
| 274 |
+
int(n_steps),
|
| 275 |
+
walker_chunk_size=chunk_size,
|
| 276 |
+
)
|
| 277 |
+
return jax.tree_util.tree_map(lambda value: value[None], sampler)
|
| 278 |
+
|
| 279 |
+
|
| 280 |
+
def _build_run_routes(
|
| 281 |
+
mesh: Mesh,
|
| 282 |
+
state,
|
| 283 |
+
kernel,
|
| 284 |
+
trees,
|
| 285 |
+
*,
|
| 286 |
+
n_steps: int,
|
| 287 |
+
chunk_size: int | None,
|
| 288 |
+
):
|
| 289 |
+
state_specs = jax.tree_util.tree_map(lambda _value: P("systems"), state)
|
| 290 |
+
tree_specs = jax.tree_util.tree_map(lambda _value: P("systems"), trees)
|
| 291 |
+
|
| 292 |
+
def local(state_value, kernel_value, trees_value):
|
| 293 |
+
output = _run_routes_local(
|
| 294 |
+
state_value,
|
| 295 |
+
kernel_value,
|
| 296 |
+
trees_value,
|
| 297 |
+
int(n_steps),
|
| 298 |
+
chunk_size,
|
| 299 |
+
)
|
| 300 |
+
local_count = jnp.asarray(
|
| 301 |
+
output.q.shape[0] * output.q.shape[1],
|
| 302 |
+
dtype=jnp.int32,
|
| 303 |
+
)
|
| 304 |
+
global_count = jax.lax.psum(local_count, "systems")
|
| 305 |
+
guard = global_count.astype(output.q.dtype) * jnp.asarray(0.0, output.q.dtype)
|
| 306 |
+
return eqx.tree_at(
|
| 307 |
+
lambda value: value.q,
|
| 308 |
+
output,
|
| 309 |
+
output.q + guard,
|
| 310 |
)
|
| 311 |
|
| 312 |
+
mapped = jax.shard_map(
|
| 313 |
+
local,
|
| 314 |
+
mesh=mesh,
|
| 315 |
+
in_specs=(state_specs, P(), tree_specs),
|
| 316 |
+
out_specs=state_specs,
|
| 317 |
+
check_vma=False,
|
| 318 |
+
)
|
| 319 |
+
return jax.jit(
|
| 320 |
+
mapped,
|
| 321 |
+
in_shardings=(
|
| 322 |
+
_systems_sharding(mesh, state),
|
| 323 |
+
_replicated_sharding(mesh, kernel),
|
| 324 |
+
_systems_sharding(mesh, trees),
|
| 325 |
+
),
|
| 326 |
+
out_shardings=_systems_sharding(mesh, state),
|
| 327 |
+
donate_argnums=(0,),
|
| 328 |
+
)
|
| 329 |
|
| 330 |
|
| 331 |
def _adapt_routes(state, config):
|
|
|
|
| 342 |
|
| 343 |
def _sampled_energy(kernel, trees, frames, q, chunk_size):
|
| 344 |
def one(tree, frame, q_row):
|
| 345 |
+
n_sites = int(q_row.shape[-2])
|
| 346 |
+
frame = eqx.tree_at(
|
| 347 |
+
lambda value: value.w_levels,
|
| 348 |
+
frame,
|
| 349 |
+
tuple(build_W_levels(frame.custom_lap_J_eff, n_sites)),
|
| 350 |
+
)
|
| 351 |
return vmc_energy_custom_lap_compiled(
|
| 352 |
kernel,
|
| 353 |
tree,
|
|
|
|
| 359 |
return jax.vmap(one)(trees, frames, q)
|
| 360 |
|
| 361 |
|
| 362 |
+
def _build_sampled_energy(mesh: Mesh, chunk_size: int):
|
| 363 |
+
systems = P("systems")
|
| 364 |
+
system_batch = P("systems", None)
|
| 365 |
+
|
| 366 |
+
def local_energy(kernel, trees, frames, q):
|
| 367 |
+
outputs = _sampled_energy(
|
| 368 |
+
kernel,
|
| 369 |
+
trees,
|
| 370 |
+
frames,
|
| 371 |
+
q,
|
| 372 |
+
int(chunk_size),
|
| 373 |
+
)
|
| 374 |
+
local_count = jnp.asarray(q.shape[0] * q.shape[1], dtype=jnp.int32)
|
| 375 |
+
global_count = jax.lax.psum(local_count, "systems")
|
| 376 |
+
guard = global_count.astype(jnp.float32) * jnp.asarray(0.0, jnp.float32)
|
| 377 |
+
return tuple(value + guard.astype(value.dtype) for value in outputs)
|
| 378 |
+
|
| 379 |
+
mapped = jax.shard_map(
|
| 380 |
+
local_energy,
|
| 381 |
+
mesh=mesh,
|
| 382 |
+
in_specs=(P(), systems, systems, system_batch),
|
| 383 |
+
out_specs=(system_batch,) * 4,
|
| 384 |
+
check_vma=False,
|
| 385 |
+
)
|
| 386 |
+
replicated_sharding = NamedSharding(mesh, P())
|
| 387 |
+
systems_sharding = NamedSharding(mesh, systems)
|
| 388 |
+
system_batch_sharding = NamedSharding(mesh, system_batch)
|
| 389 |
+
return jax.jit(
|
| 390 |
+
mapped,
|
| 391 |
+
in_shardings=(
|
| 392 |
+
replicated_sharding,
|
| 393 |
+
systems_sharding,
|
| 394 |
+
systems_sharding,
|
| 395 |
+
system_batch_sharding,
|
| 396 |
+
),
|
| 397 |
+
out_shardings=(system_batch_sharding,) * 4,
|
| 398 |
+
)
|
| 399 |
+
|
| 400 |
+
|
| 401 |
+
def _build_reframe(mesh: Mesh, state, context, perms):
|
| 402 |
+
state_specs = jax.tree_util.tree_map(lambda _value: P("systems"), state)
|
| 403 |
+
context_specs = jax.tree_util.tree_map(lambda _value: P("systems"), context)
|
| 404 |
+
|
| 405 |
+
def local(state_value, context_value, old_perms, new_perms):
|
| 406 |
+
return reframe_state_context(
|
| 407 |
+
state_value,
|
| 408 |
+
context_value,
|
| 409 |
+
old_perms,
|
| 410 |
+
new_perms,
|
| 411 |
+
)
|
| 412 |
+
|
| 413 |
+
mapped = jax.shard_map(
|
| 414 |
+
local,
|
| 415 |
+
mesh=mesh,
|
| 416 |
+
in_specs=(
|
| 417 |
+
state_specs,
|
| 418 |
+
context_specs,
|
| 419 |
+
P("systems"),
|
| 420 |
+
P("systems"),
|
| 421 |
+
),
|
| 422 |
+
out_specs=(state_specs, context_specs),
|
| 423 |
+
check_vma=False,
|
| 424 |
+
)
|
| 425 |
+
return jax.jit(
|
| 426 |
+
mapped,
|
| 427 |
+
in_shardings=(
|
| 428 |
+
_systems_sharding(mesh, state),
|
| 429 |
+
_systems_sharding(mesh, context),
|
| 430 |
+
NamedSharding(mesh, P("systems")),
|
| 431 |
+
NamedSharding(mesh, P("systems")),
|
| 432 |
+
),
|
| 433 |
+
out_shardings=(
|
| 434 |
+
_systems_sharding(mesh, state),
|
| 435 |
+
_systems_sharding(mesh, context),
|
| 436 |
+
),
|
| 437 |
+
)
|
| 438 |
+
|
| 439 |
+
|
| 440 |
+
def _build_rebase(mesh: Mesh, q, perms):
|
| 441 |
+
mapped = jax.shard_map(
|
| 442 |
+
rebase_cold_samples,
|
| 443 |
+
mesh=mesh,
|
| 444 |
+
in_specs=(P("systems"), P("systems")),
|
| 445 |
+
out_specs=P("systems"),
|
| 446 |
+
check_vma=False,
|
| 447 |
+
)
|
| 448 |
+
return jax.jit(
|
| 449 |
+
mapped,
|
| 450 |
+
in_shardings=(
|
| 451 |
+
NamedSharding(mesh, P("systems")),
|
| 452 |
+
NamedSharding(mesh, P("systems")),
|
| 453 |
+
),
|
| 454 |
+
out_shardings=NamedSharding(mesh, P("systems")),
|
| 455 |
+
)
|
| 456 |
+
|
| 457 |
+
|
| 458 |
def _mode_energy(kernel, tree, frame, q_canonical, mode_perm, chunk_size):
|
| 459 |
q_mode = jnp.take(q_canonical, mode_perm, axis=-2)
|
| 460 |
|
|
|
|
| 475 |
return jax.vmap(one)(q_mode)
|
| 476 |
|
| 477 |
|
| 478 |
+
def _build_mode_energy(mesh: Mesh, kernel, tree, frame, q, mode_perm, chunk_size):
|
| 479 |
+
system_batch = P("systems", None)
|
| 480 |
+
|
| 481 |
+
def local(kernel_value, tree_value, frame_value, q_value, perm_value):
|
| 482 |
+
return _mode_energy(
|
| 483 |
+
kernel_value,
|
| 484 |
+
tree_value,
|
| 485 |
+
frame_value,
|
| 486 |
+
q_value,
|
| 487 |
+
perm_value,
|
| 488 |
+
int(chunk_size),
|
| 489 |
+
)
|
| 490 |
+
|
| 491 |
+
mapped = jax.shard_map(
|
| 492 |
+
local,
|
| 493 |
+
mesh=mesh,
|
| 494 |
+
in_specs=(P(), P(), P(), system_batch, P()),
|
| 495 |
+
out_specs=(system_batch,) * 5,
|
| 496 |
+
check_vma=False,
|
| 497 |
+
)
|
| 498 |
+
output_sharding = NamedSharding(mesh, system_batch)
|
| 499 |
+
return jax.jit(
|
| 500 |
+
mapped,
|
| 501 |
+
in_shardings=(
|
| 502 |
+
_replicated_sharding(mesh, kernel),
|
| 503 |
+
_replicated_sharding(mesh, tree),
|
| 504 |
+
_replicated_sharding(mesh, frame),
|
| 505 |
+
NamedSharding(mesh, system_batch),
|
| 506 |
+
NamedSharding(mesh, P()),
|
| 507 |
+
),
|
| 508 |
+
out_shardings=(output_sharding,) * 5,
|
| 509 |
+
)
|
| 510 |
+
|
| 511 |
+
|
| 512 |
+
def _compile_mode(physical_kernel, trunk, inputs, mask, bmask, perm):
|
| 513 |
+
tree = compile_physical_tree_from_shared_trunk(physical_kernel, trunk, perm)
|
| 514 |
+
frame = compile_energy_frame(inputs, mask, bmask, perm)
|
| 515 |
+
return tree, frame
|
| 516 |
+
|
| 517 |
+
|
| 518 |
+
def _build_exact_skip(mesh: Mesh):
|
| 519 |
+
def local(sampled, mode):
|
| 520 |
+
equal = jnp.all(sampled.astype(jnp.int32) == mode[None].astype(jnp.int32))
|
| 521 |
+
return jax.lax.pmin(equal.astype(jnp.int32), "systems").astype(jnp.bool_)
|
| 522 |
+
|
| 523 |
+
mapped = jax.shard_map(
|
| 524 |
+
local,
|
| 525 |
+
mesh=mesh,
|
| 526 |
+
in_specs=(P("systems"), P()),
|
| 527 |
+
out_specs=P(),
|
| 528 |
+
check_vma=False,
|
| 529 |
+
)
|
| 530 |
+
replicated = NamedSharding(mesh, P())
|
| 531 |
+
return jax.jit(
|
| 532 |
+
mapped,
|
| 533 |
+
in_shardings=(NamedSharding(mesh, P("systems")), replicated),
|
| 534 |
+
out_shardings=replicated,
|
| 535 |
+
)
|
| 536 |
+
|
| 537 |
+
|
| 538 |
+
def _initial_model(config: TrainConfig, key):
|
| 539 |
+
model = build_model(config.model, key, n_max=config.n_max)
|
| 540 |
+
if config.checkpoint is not None:
|
| 541 |
+
model = load_model(config.checkpoint, model)
|
| 542 |
+
return model
|
| 543 |
+
|
| 544 |
+
|
| 545 |
+
def _run_route_burn_in(
|
| 546 |
+
sampler,
|
| 547 |
+
kernel,
|
| 548 |
+
trees,
|
| 549 |
+
config,
|
| 550 |
+
run_routes,
|
| 551 |
+
adapt,
|
| 552 |
+
):
|
| 553 |
+
for iteration in range(config.mcmc.burn_in):
|
| 554 |
+
sampler = run_routes(
|
| 555 |
+
sampler,
|
| 556 |
+
kernel,
|
| 557 |
+
trees,
|
| 558 |
+
)
|
| 559 |
+
if iteration and iteration % config.mcmc.adapt_every == 0:
|
| 560 |
+
sampler = adapt(sampler)
|
| 561 |
+
return sampler
|
| 562 |
+
|
| 563 |
+
|
| 564 |
def _initial_system_state(
|
| 565 |
model,
|
| 566 |
context,
|
|
|
|
| 572 |
mesh,
|
| 573 |
compile_plan,
|
| 574 |
compile_trees,
|
| 575 |
+
get_run_routes,
|
| 576 |
):
|
| 577 |
walkers = config.mcmc.batch_size // ROUTE_SAMPLES
|
| 578 |
cpu = jax.devices("cpu")[0]
|
|
|
|
| 607 |
sampler = _place_routes(mesh, sampler)
|
| 608 |
contexts = _place_routes(mesh, contexts)
|
| 609 |
perms = _place_routes(mesh, perms)
|
| 610 |
+
trunk = compile_plan(bind_trunk_compiler_kernel(model), context)
|
| 611 |
+
physical_kernel = bind_physical_compiler_kernel(model)
|
| 612 |
+
trees = compile_trees(physical_kernel, trunk, perms)
|
| 613 |
+
run_routes = get_run_routes(
|
| 614 |
+
sampler,
|
| 615 |
+
bind_shared_kernel(model),
|
| 616 |
+
trees,
|
| 617 |
+
config.mcmc.burn_in_replica_steps,
|
| 618 |
+
)
|
| 619 |
+
adapt = jax.jit(
|
| 620 |
+
lambda state: _adapt_routes(state, config),
|
| 621 |
+
in_shardings=(_systems_sharding(mesh, sampler),),
|
| 622 |
+
out_shardings=_systems_sharding(mesh, sampler),
|
| 623 |
+
)
|
| 624 |
+
sampler = _run_route_burn_in(
|
| 625 |
+
sampler,
|
| 626 |
+
bind_shared_kernel(model),
|
| 627 |
+
trees,
|
| 628 |
+
config,
|
| 629 |
+
run_routes,
|
| 630 |
+
adapt,
|
| 631 |
+
)
|
| 632 |
return _SystemState(sampler=sampler, context=contexts, perms=perms)
|
| 633 |
|
| 634 |
|
|
|
|
| 651 |
) -> TrainResult:
|
| 652 |
if config.mcmc.batch_size % ROUTE_SAMPLES:
|
| 653 |
raise ValueError("mcmc.batch_size must be divisible by K=8")
|
| 654 |
+
if config.mcmc.burn_in < 0:
|
| 655 |
+
raise ValueError("mcmc.burn_in must be non-negative")
|
| 656 |
systems = load_systems(config.systems)
|
| 657 |
if not systems:
|
| 658 |
raise ValueError("training requires at least one system")
|
|
|
|
| 671 |
energy_inputs = [energy for _context, energy in systems_data]
|
| 672 |
key = jax.random.PRNGKey(config.seed)
|
| 673 |
key_model, key_mcmc = jax.random.split(key)
|
| 674 |
+
model = _initial_model(config, key_model)
|
| 675 |
devices = tuple(jax.devices())
|
| 676 |
+
if len(devices) != ROUTE_SAMPLES:
|
| 677 |
+
raise ValueError("learned-router train requires exactly eight visible devices")
|
| 678 |
+
mesh = Mesh(np.asarray(devices, dtype=object), ("systems",))
|
|
|
|
|
|
|
| 679 |
model = _replicate(mesh, model)
|
| 680 |
+
trunk_kernel = bind_trunk_compiler_kernel(model)
|
| 681 |
+
compile_plan = _build_owner_entry(
|
| 682 |
+
mesh,
|
| 683 |
+
compile_shared_trunk_from_kernel,
|
| 684 |
+
(trunk_kernel, contexts[0]),
|
| 685 |
)
|
| 686 |
+
trunk_template = compile_plan(trunk_kernel, contexts[0])
|
| 687 |
+
physical_kernel = bind_physical_compiler_kernel(model)
|
| 688 |
+
perms_template = _place_routes(mesh, _identity_perms(config.n_max))
|
| 689 |
+
compile_trees = _build_compile_trees(
|
| 690 |
+
mesh,
|
| 691 |
+
physical_kernel,
|
| 692 |
+
trunk_template,
|
| 693 |
+
perms_template,
|
| 694 |
)
|
| 695 |
+
compile_frames = _build_compile_frames(
|
| 696 |
+
mesh,
|
| 697 |
+
energy_inputs[0],
|
| 698 |
+
contexts[0].mask,
|
| 699 |
+
contexts[0].bmask,
|
| 700 |
+
perms_template,
|
| 701 |
+
)
|
| 702 |
+
sampled_energy = _build_sampled_energy(mesh, config.energy.chunk_size)
|
| 703 |
+
exact_skip = _build_exact_skip(mesh)
|
| 704 |
+
mcmc_entries = {}
|
| 705 |
+
|
| 706 |
+
def get_run_routes(state, kernel, trees, n_steps):
|
| 707 |
+
entry_key = (int(n_steps), config.mcmc.walker_chunk_size)
|
| 708 |
+
entry = mcmc_entries.get(entry_key)
|
| 709 |
+
if entry is None:
|
| 710 |
+
entry = _build_run_routes(
|
| 711 |
+
mesh,
|
| 712 |
+
state,
|
| 713 |
+
kernel,
|
| 714 |
+
trees,
|
| 715 |
+
n_steps=entry_key[0],
|
| 716 |
+
chunk_size=entry_key[1],
|
| 717 |
+
)
|
| 718 |
+
mcmc_entries[entry_key] = entry
|
| 719 |
+
return entry
|
| 720 |
+
|
| 721 |
system_states: list[_SystemState | None] = [None] * len(systems)
|
| 722 |
|
| 723 |
def get_system(index: int):
|
|
|
|
| 733 |
mesh=mesh,
|
| 734 |
compile_plan=compile_plan,
|
| 735 |
compile_trees=compile_trees,
|
| 736 |
+
get_run_routes=get_run_routes,
|
| 737 |
)
|
| 738 |
return _activate_system(mesh, cached)
|
| 739 |
|
| 740 |
first = get_system(0)
|
| 741 |
q_seed = jax.vmap(cold_samples)(first.sampler)
|
| 742 |
+
system_batch_sharding = NamedSharding(mesh, P("systems", None))
|
| 743 |
+
systems_sharding = NamedSharding(mesh, P("systems"))
|
| 744 |
+
q_seed = jax.device_put(q_seed, system_batch_sharding)
|
| 745 |
+
energy_seed = jax.device_put(
|
| 746 |
+
np.zeros(q_seed.shape[:2], dtype=np.complex64),
|
| 747 |
+
system_batch_sharding,
|
| 748 |
+
)
|
| 749 |
kfac = init_router_kfac_state(
|
| 750 |
config.kfac,
|
| 751 |
model,
|
|
|
|
| 758 |
route_tau=config.router.temperature,
|
| 759 |
route_loss_weight=config.router.loss_weight,
|
| 760 |
)
|
| 761 |
+
reframe = _build_reframe(mesh, first.sampler, first.context, first.perms)
|
| 762 |
+
rebase = _build_rebase(mesh, q_seed, first.perms)
|
| 763 |
+
adapt_routes = jax.jit(
|
| 764 |
+
lambda state: _adapt_routes(state, config),
|
| 765 |
+
in_shardings=(_systems_sharding(mesh, first.sampler),),
|
| 766 |
+
out_shardings=_systems_sharding(mesh, first.sampler),
|
| 767 |
+
)
|
| 768 |
+
target_entry = jax.jit(
|
| 769 |
+
lambda sampled, baseline, sigma, weights: process_route_targets(
|
| 770 |
+
sampled,
|
| 771 |
+
baseline,
|
| 772 |
+
sigma,
|
| 773 |
+
weights,
|
| 774 |
+
mad_width=config.kfac.mad_clip_width,
|
| 775 |
+
),
|
| 776 |
+
in_shardings=(
|
| 777 |
+
system_batch_sharding,
|
| 778 |
+
system_batch_sharding,
|
| 779 |
+
systems_sharding,
|
| 780 |
+
system_batch_sharding,
|
| 781 |
+
),
|
| 782 |
+
out_shardings=(system_batch_sharding, systems_sharding),
|
| 783 |
+
)
|
| 784 |
+
snis_entry = jax.jit(
|
| 785 |
+
snis_mode_baseline,
|
| 786 |
+
in_shardings=(
|
| 787 |
+
system_batch_sharding,
|
| 788 |
+
system_batch_sharding,
|
| 789 |
+
system_batch_sharding,
|
| 790 |
+
),
|
| 791 |
+
out_shardings=system_batch_sharding,
|
| 792 |
+
)
|
| 793 |
+
router_kernel_template = bind_router_kernel(model)
|
| 794 |
+
compile_router = _build_owner_entry(
|
| 795 |
+
mesh,
|
| 796 |
+
compile_router_static,
|
| 797 |
+
(
|
| 798 |
+
router_kernel_template,
|
| 799 |
+
trunk_template,
|
| 800 |
+
contexts[0].route_quotient_node_key,
|
| 801 |
+
contexts[0].route_quotient_edge_key,
|
| 802 |
+
contexts[0].needs_fwl2,
|
| 803 |
+
),
|
| 804 |
+
)
|
| 805 |
+
router_static_template = compile_router(
|
| 806 |
+
router_kernel_template,
|
| 807 |
+
trunk_template,
|
| 808 |
+
contexts[0].route_quotient_node_key,
|
| 809 |
+
contexts[0].route_quotient_edge_key,
|
| 810 |
+
contexts[0].needs_fwl2,
|
| 811 |
+
)
|
| 812 |
+
route_sampler = build_route_sampler(
|
| 813 |
+
mesh,
|
| 814 |
+
router_kernel_template.decoder,
|
| 815 |
+
router_static_template,
|
| 816 |
+
)
|
| 817 |
+
mode_sampler = build_beam16(
|
| 818 |
+
mesh,
|
| 819 |
+
router_kernel_template.decoder,
|
| 820 |
+
router_static_template,
|
| 821 |
+
)
|
| 822 |
+
mode_perm_template = jnp.arange(config.n_max, dtype=jnp.int32)
|
| 823 |
+
compile_mode = _build_owner_entry(
|
| 824 |
+
mesh,
|
| 825 |
+
_compile_mode,
|
| 826 |
+
(
|
| 827 |
+
physical_kernel,
|
| 828 |
+
trunk_template,
|
| 829 |
+
energy_inputs[0],
|
| 830 |
+
contexts[0].mask,
|
| 831 |
+
contexts[0].bmask,
|
| 832 |
+
mode_perm_template,
|
| 833 |
+
),
|
| 834 |
+
)
|
| 835 |
+
mode_energy = None
|
| 836 |
system_states[0] = _host_system_state(first)
|
| 837 |
del first, q_seed, energy_seed
|
| 838 |
order_rng = np.random.default_rng(config.seed)
|
|
|
|
| 846 |
order_rng.shuffle(order)
|
| 847 |
system_index = int(order[step % len(order)])
|
| 848 |
state = get_system(system_index)
|
| 849 |
+
trunk = compile_plan(
|
| 850 |
+
bind_trunk_compiler_kernel(model),
|
| 851 |
+
contexts[system_index],
|
| 852 |
+
)
|
| 853 |
router_kernel = bind_router_kernel(model)
|
| 854 |
+
router_static = compile_router(
|
| 855 |
router_kernel,
|
| 856 |
trunk,
|
| 857 |
contexts[system_index].route_quotient_node_key,
|
|
|
|
| 859 |
contexts[system_index].needs_fwl2,
|
| 860 |
)
|
| 861 |
tau = jnp.asarray(config.router.temperature, dtype=jnp.float32)
|
|
|
|
|
|
|
| 862 |
key, key_route = jax.random.split(key)
|
| 863 |
+
new_perms = route_sampler(
|
| 864 |
router_kernel.decoder, router_static, key_route, tau
|
| 865 |
)
|
| 866 |
+
mode_perm = mode_sampler(
|
| 867 |
router_kernel.decoder, router_static, tau
|
| 868 |
)
|
| 869 |
state.sampler, state.context = reframe(
|
|
|
|
| 871 |
)
|
| 872 |
state.perms = new_perms
|
| 873 |
kernel = bind_shared_kernel(model)
|
| 874 |
+
physical_kernel = bind_physical_compiler_kernel(model)
|
| 875 |
+
trees = compile_trees(
|
| 876 |
+
physical_kernel,
|
| 877 |
+
trunk,
|
| 878 |
+
new_perms,
|
| 879 |
+
)
|
| 880 |
frames = compile_frames(
|
| 881 |
energy_inputs[system_index],
|
| 882 |
contexts[system_index].mask,
|
| 883 |
contexts[system_index].bmask,
|
| 884 |
new_perms,
|
| 885 |
)
|
| 886 |
+
state.sampler = get_run_routes(
|
| 887 |
+
state.sampler,
|
| 888 |
kernel,
|
| 889 |
trees,
|
|
|
|
|
|
|
| 890 |
config.mcmc.steps,
|
| 891 |
+
)(state.sampler, kernel, trees)
|
|
|
|
| 892 |
if step and step % config.mcmc.adapt_every == 0:
|
| 893 |
+
state.sampler = adapt_routes(state.sampler)
|
| 894 |
q_cold = jax.vmap(cold_samples)(state.sampler)
|
| 895 |
+
q_cold = jax.device_put(q_cold, system_batch_sharding)
|
| 896 |
total, _exchange, _casimir, _field = sampled_energy(
|
| 897 |
kernel,
|
| 898 |
trees,
|
| 899 |
frames,
|
| 900 |
q_cold,
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 901 |
)
|
| 902 |
+
baseline_is_sampled = bool(np.asarray(jax.device_get(exact_skip(new_perms, mode_perm))))
|
| 903 |
if baseline_is_sampled:
|
| 904 |
baseline_total = total
|
| 905 |
+
baseline_weights = jnp.ones_like(total.real) / total.shape[-1]
|
|
|
|
|
|
|
|
|
|
|
|
|
| 906 |
else:
|
| 907 |
+
mode_tree, mode_frame = compile_mode(
|
| 908 |
+
physical_kernel,
|
| 909 |
+
trunk,
|
| 910 |
energy_inputs[system_index],
|
| 911 |
contexts[system_index].mask,
|
| 912 |
contexts[system_index].bmask,
|
| 913 |
mode_perm,
|
| 914 |
)
|
| 915 |
+
q_canonical = rebase(q_cold, new_perms)
|
| 916 |
+
if mode_energy is None:
|
| 917 |
+
mode_energy = _build_mode_energy(
|
| 918 |
+
mesh,
|
| 919 |
+
kernel,
|
| 920 |
+
mode_tree,
|
| 921 |
+
mode_frame,
|
| 922 |
+
q_canonical,
|
| 923 |
+
mode_perm,
|
| 924 |
+
config.energy.chunk_size,
|
| 925 |
+
)
|
| 926 |
baseline_total, _bx, _bc, _bf, candidate_log_p = mode_energy(
|
| 927 |
kernel,
|
| 928 |
mode_tree,
|
| 929 |
mode_frame,
|
| 930 |
q_canonical,
|
| 931 |
mode_perm,
|
|
|
|
| 932 |
)
|
| 933 |
sampled_log_p = state.sampler.log_p[..., -1]
|
| 934 |
+
sampled_log_p = jax.device_put(sampled_log_p, system_batch_sharding)
|
| 935 |
+
baseline_weights = snis_entry(
|
| 936 |
baseline_total, candidate_log_p, sampled_log_p
|
| 937 |
)
|
| 938 |
+
target, advantage = target_entry(
|
| 939 |
total,
|
| 940 |
baseline_total,
|
| 941 |
state.context.s_norm,
|
| 942 |
baseline_weights,
|
| 943 |
+
)
|
| 944 |
+
target = jax.device_put(target, system_batch_sharding)
|
| 945 |
+
advantage = jax.device_put(advantage, systems_sharding)
|
| 946 |
+
state.context = jax.device_put(
|
| 947 |
+
state.context,
|
| 948 |
+
_systems_sharding(mesh, state.context),
|
| 949 |
)
|
| 950 |
key, key_kfac = jax.random.split(key)
|
| 951 |
model, kfac = apply_router_kfac_step(
|
src/kfac_jax/_src/utils/staging.py
CHANGED
|
@@ -338,6 +338,7 @@ def staged(
|
|
| 338 |
jax.tree_util.tree_map(_spec_for, a) for a in dynamic_args
|
| 339 |
)
|
| 340 |
cache_key = (
|
|
|
|
| 341 |
instance.pmap_axis_name,
|
| 342 |
tuple(mesh.axis_names),
|
| 343 |
tuple(mesh.shape.items()),
|
|
|
|
| 338 |
jax.tree_util.tree_map(_spec_for, a) for a in dynamic_args
|
| 339 |
)
|
| 340 |
cache_key = (
|
| 341 |
+
id(instance),
|
| 342 |
instance.pmap_axis_name,
|
| 343 |
tuple(mesh.axis_names),
|
| 344 |
tuple(mesh.shape.items()),
|