From b688f8791bc28092aceb77daef1760891f012e84 Mon Sep 17 00:00:00 2001 From: Kaze Wong Date: Mon, 30 Jun 2025 18:23:20 -0400 Subject: [PATCH 1/6] Add batching options for taking step strategy --- .../resource_strategy_bundle/RQSpline_MALA.py | 3 ++ .../RQSpline_MALA_PT.py | 3 ++ src/flowMC/strategy/take_steps.py | 34 ++++++++++++++++--- 3 files changed, 35 insertions(+), 5 deletions(-) diff --git a/src/flowMC/resource_strategy_bundle/RQSpline_MALA.py b/src/flowMC/resource_strategy_bundle/RQSpline_MALA.py index 0a6b0aea..434cf225 100644 --- a/src/flowMC/resource_strategy_bundle/RQSpline_MALA.py +++ b/src/flowMC/resource_strategy_bundle/RQSpline_MALA.py @@ -42,6 +42,7 @@ def __init__( n_production_loops: int, n_epochs: int, mala_step_size: float = 1e-1, + chain_batch_size: int = 0, rq_spline_hidden_units: list[int] = [32, 32], rq_spline_n_bins: int = 8, rq_spline_n_layers: int = 4, @@ -135,6 +136,7 @@ def __init__( ["target_positions", "target_log_prob", "target_local_accs"], n_local_steps, thinning=local_thinning, + chain_batch_size=chain_batch_size, verbose=verbose, ) @@ -145,6 +147,7 @@ def __init__( ["target_positions", "target_log_prob", "target_global_accs"], n_global_steps, thinning=global_thinning, + chain_batch_size=chain_batch_size, verbose=verbose, ) diff --git a/src/flowMC/resource_strategy_bundle/RQSpline_MALA_PT.py b/src/flowMC/resource_strategy_bundle/RQSpline_MALA_PT.py index 270b1c4c..bed71977 100644 --- a/src/flowMC/resource_strategy_bundle/RQSpline_MALA_PT.py +++ b/src/flowMC/resource_strategy_bundle/RQSpline_MALA_PT.py @@ -48,6 +48,7 @@ def __init__( n_production_loops: int, n_epochs: int, mala_step_size: float = 1e-1, + chain_batch_size: int = 0, rq_spline_hidden_units: list[int] = [32, 32], rq_spline_n_bins: int = 8, rq_spline_n_layers: int = 4, @@ -165,6 +166,7 @@ def __init__( ["target_positions", "target_log_prob", "target_local_accs"], n_local_steps, thinning=local_thinning, + chain_batch_size=chain_batch_size, verbose=verbose, ) @@ -175,6 +177,7 @@ def __init__( ["target_positions", "target_log_prob", "target_global_accs"], n_global_steps, thinning=global_thinning, + chain_batch_size=chain_batch_size, verbose=verbose, ) diff --git a/src/flowMC/strategy/take_steps.py b/src/flowMC/strategy/take_steps.py index 6c6406e2..340d86d9 100644 --- a/src/flowMC/strategy/take_steps.py +++ b/src/flowMC/strategy/take_steps.py @@ -18,6 +18,7 @@ class TakeSteps(Strategy): n_steps: int current_position: int thinning: int + chain_batch_size: int # If vmap over a large number of chains is memory bounded, this splits the computation verbose: bool def __init__( @@ -28,6 +29,7 @@ def __init__( buffer_names: list[str], n_steps: int, thinning: int = 1, + chain_batch_size: int = 0, verbose: bool = False, ): self.logpdf_name = logpdf_name @@ -37,6 +39,7 @@ def __init__( self.n_steps = n_steps self.current_position = 0 self.thinning = thinning + self.chain_batch_size = chain_batch_size self.verbose = verbose @abstractmethod @@ -98,11 +101,32 @@ def __call__( # Filter jit will bypass the compilation of # the function if not clearing the cache - positions, log_probs, do_accepts = eqx.filter_jit( - eqx.filter_vmap( - jax.tree_util.Partial(self.sample, kernel), in_axes=(0, 0, None, None) - ) - )(subkey, initial_position, logpdf, data) + n_chains = initial_position.shape[0] + if self.chain_batch_size > 1 and n_chains > self.chain_batch_size: + positions_list = [] + log_probs_list = [] + do_accepts_list = [] + for i in range(0, n_chains, self.chain_batch_size): + batch_slice = slice(i, min(i + self.chain_batch_size, n_chains)) + subkey_batch = subkey[batch_slice] + initial_position_batch = initial_position[batch_slice] + positions_batch, log_probs_batch, do_accepts_batch = eqx.filter_jit( + eqx.filter_vmap( + jax.tree_util.Partial(self.sample, kernel), in_axes=(0, 0, None, None) + ) + )(subkey_batch, initial_position_batch, logpdf, data) + positions_list.append(positions_batch) + log_probs_list.append(log_probs_batch) + do_accepts_list.append(do_accepts_batch) + positions = jax.numpy.concatenate(positions_list, axis=0) + log_probs = jax.numpy.concatenate(log_probs_list, axis=0) + do_accepts = jax.numpy.concatenate(do_accepts_list, axis=0) + else: + positions, log_probs, do_accepts = eqx.filter_jit( + eqx.filter_vmap( + jax.tree_util.Partial(self.sample, kernel), in_axes=(0, 0, None, None) + ) + )(subkey, initial_position, logpdf, data) positions = positions[:, :: self.thinning] log_probs = log_probs[:, :: self.thinning] From f91630c65ac5fb0847466241cc54dd590d90c732 Mon Sep 17 00:00:00 2001 From: kazewong Date: Wed, 2 Jul 2025 13:15:33 -0400 Subject: [PATCH 2/6] update NF proposal naming --- src/flowMC/resource/nf_model/NF_proposal.py | 27 +++++++++++++-------- 1 file changed, 17 insertions(+), 10 deletions(-) diff --git a/src/flowMC/resource/nf_model/NF_proposal.py b/src/flowMC/resource/nf_model/NF_proposal.py index 2c6ec766..7a31c498 100644 --- a/src/flowMC/resource/nf_model/NF_proposal.py +++ b/src/flowMC/resource/nf_model/NF_proposal.py @@ -12,6 +12,12 @@ from flowMC.resource.logPDF import LogPDF +# from jax import debug +# def cond_print(log_prob_proposal, log_prob_current, log_prob_nf_proposal, log_prob_nf_current, do_accept, position_proposal, position_current, tag=""): +# if (do_accept == True and ((log_prob_proposal - log_prob_current) < -5)): +# print(f"{tag} pro_prob: {log_prob_proposal}, cur_prob: {log_prob_current}, pro_nf_prob: {log_prob_nf_proposal}, cur_nf_prob: {log_prob_nf_current}, accept: {do_accept}, pro_pos: {position_proposal[0]}, cur_pos: {position_current[0]}") + + class NFProposal(ProposalBase): model: NFModel n_batch_size: int @@ -91,24 +97,25 @@ def scan_sample( def body(carry, data): ( rng_key, - position_current, - log_prob_current, - log_prob_nf_current, + position_initial, + log_prob_initial, + log_prob_nf_initial, ) = carry - (position_proposed, log_prob_proposal, log_prob_nf_proposal) = data - + (position_proposal, log_prob_proposal, log_prob_nf_proposal) = data rng_key, subkey = random.split(rng_key) - ratio = (log_prob_proposal - log_prob_current) - ( - log_prob_nf_proposal - log_prob_nf_current + ratio = (log_prob_proposal - log_prob_initial) - ( + log_prob_nf_proposal - log_prob_nf_initial ) uniform_random = jnp.log(jax.random.uniform(subkey)) do_accept = uniform_random < ratio - position_current = jnp.where(do_accept, position_proposed, position_current) - log_prob_current = jnp.where(do_accept, log_prob_proposal, log_prob_current) + position_current = jnp.where(do_accept, position_proposal, position_initial) + log_prob_current = jnp.where(do_accept, log_prob_proposal, log_prob_initial) log_prob_nf_current = jnp.where( - do_accept, log_prob_nf_proposal, log_prob_nf_current + do_accept, log_prob_nf_proposal, log_prob_nf_initial ) + # debug.callback(cond_print, log_prob_proposal, log_prob_initial, log_prob_nf_proposal, log_prob_nf_initial, do_accept, position_proposal, position_initial) + return (rng_key, position_current, log_prob_current, log_prob_nf_current), ( position_current, log_prob_current, From a7eb07d61b593b58dcd2da865536ba2285df66fa Mon Sep 17 00:00:00 2001 From: Kaze Wong Date: Thu, 3 Jul 2025 14:05:51 -0400 Subject: [PATCH 3/6] clean up import and remove debug messages --- src/flowMC/resource/nf_model/NF_proposal.py | 8 - src/flowMC/strategy/take_steps.py | 15 +- uv.lock | 2140 ++++++++++--------- 3 files changed, 1086 insertions(+), 1077 deletions(-) diff --git a/src/flowMC/resource/nf_model/NF_proposal.py b/src/flowMC/resource/nf_model/NF_proposal.py index 7a31c498..5af8d855 100644 --- a/src/flowMC/resource/nf_model/NF_proposal.py +++ b/src/flowMC/resource/nf_model/NF_proposal.py @@ -12,12 +12,6 @@ from flowMC.resource.logPDF import LogPDF -# from jax import debug -# def cond_print(log_prob_proposal, log_prob_current, log_prob_nf_proposal, log_prob_nf_current, do_accept, position_proposal, position_current, tag=""): -# if (do_accept == True and ((log_prob_proposal - log_prob_current) < -5)): -# print(f"{tag} pro_prob: {log_prob_proposal}, cur_prob: {log_prob_current}, pro_nf_prob: {log_prob_nf_proposal}, cur_nf_prob: {log_prob_nf_current}, accept: {do_accept}, pro_pos: {position_proposal[0]}, cur_pos: {position_current[0]}") - - class NFProposal(ProposalBase): model: NFModel n_batch_size: int @@ -114,8 +108,6 @@ def body(carry, data): do_accept, log_prob_nf_proposal, log_prob_nf_initial ) - # debug.callback(cond_print, log_prob_proposal, log_prob_initial, log_prob_nf_proposal, log_prob_nf_initial, do_accept, position_proposal, position_initial) - return (rng_key, position_current, log_prob_current, log_prob_nf_current), ( position_current, log_prob_current, diff --git a/src/flowMC/strategy/take_steps.py b/src/flowMC/strategy/take_steps.py index 340d86d9..897a883a 100644 --- a/src/flowMC/strategy/take_steps.py +++ b/src/flowMC/strategy/take_steps.py @@ -6,6 +6,7 @@ from flowMC.strategy.base import Strategy from jaxtyping import Array, Float, PRNGKeyArray import jax +import jax.numpy as jnp import equinox as eqx from abc import abstractmethod @@ -18,7 +19,7 @@ class TakeSteps(Strategy): n_steps: int current_position: int thinning: int - chain_batch_size: int # If vmap over a large number of chains is memory bounded, this splits the computation + chain_batch_size: int # If vmap over a large number of chains is memory bounded, this splits the computation verbose: bool def __init__( @@ -112,19 +113,21 @@ def __call__( initial_position_batch = initial_position[batch_slice] positions_batch, log_probs_batch, do_accepts_batch = eqx.filter_jit( eqx.filter_vmap( - jax.tree_util.Partial(self.sample, kernel), in_axes=(0, 0, None, None) + jax.tree_util.Partial(self.sample, kernel), + in_axes=(0, 0, None, None), ) )(subkey_batch, initial_position_batch, logpdf, data) positions_list.append(positions_batch) log_probs_list.append(log_probs_batch) do_accepts_list.append(do_accepts_batch) - positions = jax.numpy.concatenate(positions_list, axis=0) - log_probs = jax.numpy.concatenate(log_probs_list, axis=0) - do_accepts = jax.numpy.concatenate(do_accepts_list, axis=0) + positions = jnp.concatenate(positions_list, axis=0) + log_probs = jnp.concatenate(log_probs_list, axis=0) + do_accepts = jnp.concatenate(do_accepts_list, axis=0) else: positions, log_probs, do_accepts = eqx.filter_jit( eqx.filter_vmap( - jax.tree_util.Partial(self.sample, kernel), in_axes=(0, 0, None, None) + jax.tree_util.Partial(self.sample, kernel), + in_axes=(0, 0, None, None), ) )(subkey, initial_position, logpdf, data) diff --git a/uv.lock b/uv.lock index 2f885634..e82dbc98 100644 --- a/uv.lock +++ b/uv.lock @@ -1,4 +1,5 @@ version = 1 +revision = 2 requires-python = ">=3.11" resolution-markers = [ "python_full_version < '3.12'", @@ -10,18 +11,18 @@ resolution-markers = [ name = "absl-py" version = "2.1.0" source = { registry = "https://pypi.org/simple" } -sdist = { url = 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index f842fa51..4d1338bd 100644 --- a/test/unit/test_strategies.py +++ b/test/unit/test_strategies.py @@ -1,6 +1,7 @@ import jax import jax.numpy as jnp from jaxtyping import Array, Float +import pytest from flowMC.resource.nf_model.rqSpline import MaskedCouplingRQSpline from flowMC.resource.optimizer import Optimizer @@ -77,23 +78,21 @@ def loss_fn(params: Float[Array, " n_dim"], data: dict = {}) -> Float: assert jnp.all(jnp.isfinite(final_log_prob)) + class TestLocalStep: - def test_take_local_step(self): + @pytest.fixture(autouse=True) + def setup(self): n_chains = 5 n_steps = 25 n_dims = 2 n_batch = 5 - test_position = Buffer("test_position", (n_chains, n_steps, n_dims), 1) test_log_prob = Buffer("test_log_prob", (n_chains, n_steps), 1) test_acceptance = Buffer("test_acceptance", (n_chains, n_steps), 1) - mala_kernel = MALA(1.0) grw_kernel = GaussianRandomWalk(1.0) hmc_kernel = HMC(jnp.eye(n_dims), 0.1, 10) - logpdf = LogPDF(log_posterior, n_dims=n_dims) - sampler_state = State( { "test_position": "test_position", @@ -102,8 +101,10 @@ def test_take_local_step(self): }, name="sampler_state", ) - - resources = { + self.n_batch = n_batch + self.n_dims = n_dims + self.test_position = test_position + self.resources = { "test_position": test_position, "test_log_prob": test_log_prob, "test_acceptance": test_acceptance, @@ -114,50 +115,47 @@ def test_take_local_step(self): "sampler_state": sampler_state, } + def test_take_local_step(self): strategy = TakeSerialSteps( "logpdf", "MALA", "sampler_state", ["test_position", "test_log_prob", "test_acceptance"], - n_batch, + self.n_batch, ) key = jax.random.PRNGKey(42) - positions = test_position.data[:, 0] - - for i in range(n_batch): + positions = self.test_position.data[:, 0] + for _ in range(self.n_batch): key, subkey1, subkey2 = jax.random.split(key, 3) - _, resources, positions = strategy( + _, self.resources, positions = strategy( rng_key=subkey1, - resources=resources, + resources=self.resources, initial_position=positions, - data={"data": jnp.arange(n_dims)}, + data={"data": jnp.arange(self.n_dims)}, ) - key, subkey1, subkey2 = jax.random.split(key, 3) strategy.set_current_position(0) - _, resources, positions = strategy( + _, self.resources, positions = strategy( rng_key=subkey1, - resources=resources, + resources=self.resources, initial_position=positions, - data={"data": jnp.arange(n_dims)}, + data={"data": jnp.arange(self.n_dims)}, ) - key, subkey1, subkey2 = jax.random.split(key, 3) strategy.kernel_name = "GRW" strategy.set_current_position(0) - _, resources, positions = strategy( + _, self.resources, positions = strategy( rng_key=subkey1, - resources=resources, + resources=self.resources, initial_position=positions, - data={"data": jnp.arange(n_dims)}, + data={"data": jnp.arange(self.n_dims)}, ) - strategy.kernel_name = "HMC" - _, resources, positions = strategy( + _, self.resources, positions = strategy( rng_key=subkey1, - resources=resources, + resources=self.resources, initial_position=positions, - data={"data": jnp.arange(n_dims)}, + data={"data": jnp.arange(self.n_dims)}, ) From 0fbc87e00575e143c6236bad1a82cc80636a0484 Mon Sep 17 00:00:00 2001 From: Kaze Wong Date: Thu, 3 Jul 2025 14:18:37 -0400 Subject: [PATCH 5/6] Add test for TakeSerialSteps with chain_batch_size batching --- test/unit/test_strategies.py | 25 +++++++++++++++++++++++++ 1 file changed, 25 insertions(+) diff --git a/test/unit/test_strategies.py b/test/unit/test_strategies.py index 4d1338bd..0547a3f3 100644 --- a/test/unit/test_strategies.py +++ b/test/unit/test_strategies.py @@ -157,6 +157,31 @@ def test_take_local_step(self): initial_position=positions, data={"data": jnp.arange(self.n_dims)}, ) + + def test_take_local_step_chain_batch_size(self): + # Use a chain_batch_size smaller than the number of chains to trigger batching logic + chain_batch_size = 2 + strategy = TakeSerialSteps( + "logpdf", + "MALA", + "sampler_state", + ["test_position", "test_log_prob", "test_acceptance"], + self.n_batch, + chain_batch_size=chain_batch_size, + ) + key = jax.random.PRNGKey(42) + positions = self.test_position.data[:, 0] + # Run the strategy, which should use batching internally + _, _, final_positions = strategy( + rng_key=key, + resources=self.resources, + initial_position=positions, + data={"data": jnp.arange(self.n_dims)}, + ) + # Check that the output shape is correct + assert final_positions.shape == (positions.shape[0], positions.shape[1]) + # Optionally, check that the buffer was updated for all chains + assert self.resources["test_position"].data.shape[0] == positions.shape[0] class TestNFStrategies: From 9cd74277faf2ded2220f3c4336042958a5c1b561 Mon Sep 17 00:00:00 2001 From: Kaze Wong Date: Thu, 3 Jul 2025 14:23:58 -0400 Subject: [PATCH 6/6] Refactor test_local_step to improve buffer type checking --- test/unit/test_strategies.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/test/unit/test_strategies.py b/test/unit/test_strategies.py index 0547a3f3..32eb856d 100644 --- a/test/unit/test_strategies.py +++ b/test/unit/test_strategies.py @@ -78,7 +78,6 @@ def loss_fn(params: Float[Array, " n_dim"], data: dict = {}) -> Float: assert jnp.all(jnp.isfinite(final_log_prob)) - class TestLocalStep: @pytest.fixture(autouse=True) def setup(self): @@ -157,7 +156,7 @@ def test_take_local_step(self): initial_position=positions, data={"data": jnp.arange(self.n_dims)}, ) - + def test_take_local_step_chain_batch_size(self): # Use a chain_batch_size smaller than the number of chains to trigger batching logic chain_batch_size = 2 @@ -181,7 +180,8 @@ def test_take_local_step_chain_batch_size(self): # Check that the output shape is correct assert final_positions.shape == (positions.shape[0], positions.shape[1]) # Optionally, check that the buffer was updated for all chains - assert self.resources["test_position"].data.shape[0] == positions.shape[0] + assert isinstance(test_position := self.resources["test_position"], Buffer) + assert test_position.data.shape[0] == positions.shape[0] class TestNFStrategies: