From a89ed80134bc00cf966c3e58402b6cfa6b596b7d Mon Sep 17 00:00:00 2001 From: Karson Chrispens <33336327+k-chrispens@users.noreply.github.com> Date: Mon, 23 Mar 2026 18:33:06 +0000 Subject: [PATCH 1/6] docs(rf3): address marcus's docstring nits --- src/sampleworks/models/rf3/wrapper.py | 31 ++++++++++++++++----------- 1 file changed, 18 insertions(+), 13 deletions(-) diff --git a/src/sampleworks/models/rf3/wrapper.py b/src/sampleworks/models/rf3/wrapper.py index f1e1f718..63b17aa5 100644 --- a/src/sampleworks/models/rf3/wrapper.py +++ b/src/sampleworks/models/rf3/wrapper.py @@ -12,6 +12,7 @@ from jaxtyping import Float from loguru import logger from rf3.inference_engines import RF3InferenceEngine +from rf3.loss.loss import calc_chiral_grads_flat_impl from rf3.model.RF3 import RF3WithConfidence from rf3.trainers.rf3 import assert_no_nans, RF3TrainerWithConfidence from rf3.utils.inference import InferenceInput, InferenceInputDataset @@ -65,22 +66,23 @@ class RF3Config: - dict: chain_id -> MSA file path mapping - str/Path to .json: JSON file with chain_id -> MSA path mapping - str/Path to .a3m: Single MSA file applied to all protein chains - - None: No MSA information is used + - None (default): No MSA information is used ensemble_size : int - Number of samples to generate (batch dimension of x_init). + Number of samples to generate (batch dimension of x_init). Default is 1. recycling_steps : int | None - Number of recycling steps to perform. If None, uses model default. + Number of recycling steps to perform. Default is None, uses model default. disable_chiral_features : bool If True, zero out chiral_centers in features dict so the chiral gradient feature contributes nothing to the atom single representation during diffusion. Useful during guidance where reward gradients may push - coordinates into out-of-distribution chiral configurations. + coordinates into out-of-distribution chiral configurations. Default is False. track_chiral_features : bool If True, log the chiral gradient L2 norm at each denoising step. The chiral gradient (output of calc_chiral_grads_flat_impl on the EDM scaled coordinates) is the input feature to the model's chiral processing layer. Uses original features when disable_chiral_features is True to - determine if guidance would be breaking them. + determine if guidance would be breaking them (e.g. magnitude is much larger when guidance + is on than off). Default is False. """ msa_path: str | Path | dict | None = None @@ -106,15 +108,19 @@ def annotate_structure_for_rf3( structure : dict Atomworks structure dictionary. msa_path : str | Path | dict | None - MSA specification for RF3. + MSA specification. Can be: + - dict: chain_id -> MSA file path mapping + - str/Path to .json: JSON file with chain_id -> MSA path mapping + - str/Path to .a3m: Single MSA file applied to all protein chains + - None (default): No MSA information is used ensemble_size : int - Number of samples to generate (batch dimension of x_init). + Number of samples to generate (batch dimension of x_init). Default is 1. recycling_steps : int | None - Number of recycling steps to perform. If None, uses model default. + Number of recycling steps to perform. Default is None, uses model default. disable_chiral_features : bool - If True, zero out chiral features during guidance. + If True, zero out chiral features during guidance. Default is False. track_chiral_features : bool - If True, log the chiral gradient L2 norm at each denoising step. + If True, log the chiral gradient L2 norm at each denoising step. Default is False. Returns ------- @@ -555,8 +561,6 @@ def step( and self._original_chiral_dihedral_angles is not None and self._original_chiral_centers.shape[0] > 0 ): - from rf3.loss.loss import calc_chiral_grads_flat_impl - sigma_data = self._inner_model.diffusion_module.sigma_data f_pred = self._inner_model.diffusion_module.f_pred if f_pred != "edm": @@ -572,7 +576,8 @@ def step( self._inner_model.diffusion_module.atom_attention_encoder.no_grad_on_chiral_center, ).nan_to_num() - # L2 norm per sample, then average across the batch + # L2 norm per sample, then average across the batch. This tracks magnitudes, + # doesn't correspond to anything directly in the RF3 code. # chiral_grads: [batch, atoms, 3] per_sample_norm = chiral_grads.flatten(1).norm(dim=1) # [batch] l2_norm = per_sample_norm.mean().item() From 31b82e316662f25f7114db85297426d57c128a65 Mon Sep 17 00:00:00 2001 From: Karson Chrispens <33336327+k-chrispens@users.noreply.github.com> Date: Mon, 23 Mar 2026 18:33:26 +0000 Subject: [PATCH 2/6] chore(pixi): pixi lockfile update --- pixi.lock | 3302 ++++++++++++++++++++--------------------------------- 1 file changed, 1215 insertions(+), 2087 deletions(-) diff --git a/pixi.lock b/pixi.lock index 3986761a..f7e67b20 100644 --- a/pixi.lock +++ b/pixi.lock @@ -9,10 +9,9 @@ environments: pypi-prerelease-mode: if-necessary-or-explicit packages: linux-64: - - conda: https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-2_gnu.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-20_gnu.conda - 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if ( - self._track_chiral_features - and self._original_chiral_centers is not None - and self._original_chiral_dihedral_angles is not None - and self._original_chiral_centers.shape[0] > 0 - ): + if self._track_chiral_features: + if ( + self._original_chiral_centers is not None + and self._original_chiral_dihedral_angles is not None + and self._original_chiral_centers.shape[0] > 0 + ): + raise ValueError( + "Chiral feature tracking is enabled, but original features are missing or empty" + ". Cannot compute chiral gradients for tracking. This may be due to an upstream" + " change in RF3 or RF3Wrapper.featurize()." + ) + sigma_data = self._inner_model.diffusion_module.sigma_data f_pred = self._inner_model.diffusion_module.f_pred if f_pred != "edm": From 4530b42082d7553f4c9783afd91ed3a06c9642ed Mon Sep 17 00:00:00 2001 From: Karson Chrispens <33336327+k-chrispens@users.noreply.github.com> Date: Mon, 23 Mar 2026 20:12:49 +0000 Subject: [PATCH 4/6] fix(rf3): add chiral grad zeroing and tracking to grid search args --- run_grid_search.py | 33 ++++++++++++------- .../utils/guidance_script_arguments.py | 4 +++ 2 files changed, 25 insertions(+), 12 deletions(-) diff --git a/run_grid_search.py b/run_grid_search.py index 8aaafa78..67a737ad 100755 --- a/run_grid_search.py +++ b/run_grid_search.py @@ -419,13 +419,11 @@ def save_results( def parse_args() -> argparse.Namespace: parser = argparse.ArgumentParser( description="Run grid search across scalers, and parameters for a single " - "protein structure predictor model." + "protein structure predictor model." ) # Experiment level arguments parser.add_argument( - "--proteins", - required=True, - help="CSV file with columns: structure,density,resolution,name" + "--proteins", required=True, help="CSV file with columns: structure,density,resolution,name" ) # Model arguments @@ -433,12 +431,12 @@ def parse_args() -> argparse.Namespace: "--model", default="boltz2", choices=["boltz1", "boltz2", "protenix", "rf3"], - help="The protein structure predictor model to use" + help="The protein structure predictor model to use", ) parser.add_argument( "--model-checkpoint", default="", - help="Override the default checkpoint path for the selected model" + help="Override the default checkpoint path for the selected model", ) parser.add_argument( "--method", @@ -467,12 +465,8 @@ def parse_args() -> argparse.Namespace: default="20", help="Space-separated GD steps (FK steering only)", ) - parser.add_argument( - "--num-particles", type=int, default=3, help="FK steering: num particles" - ) - parser.add_argument( - "--fk-lambda", type=float, default=0.5, help="FK steering: lambda" - ) + parser.add_argument("--num-particles", type=int, default=3, help="FK steering: num particles") + parser.add_argument("--fk-lambda", type=float, default=0.5, help="FK steering: lambda") parser.add_argument( "--fk-resampling-interval", type=int, @@ -496,6 +490,18 @@ def parse_args() -> argparse.Namespace: parser.add_argument("--augmentation", action="store_true", help="Enable augmentation") parser.add_argument("--align-to-input", action="store_true", help="Align to input structure") + # RF3-specific arguments + parser.add_argument( + "--disable-chiral-features", + action="store_true", + help="Disable RF3 chiral gradient feature during guidance", + ) + parser.add_argument( + "--track-chiral-features", + action="store_true", + help="Log RF3 chiral gradient magnitudes at each denoising step", + ) + # Reward/Loss function arguments parser.add_argument("--loss-order", type=int, default=2, help="L1 (1) or L2 (2) loss") @@ -538,6 +544,9 @@ def log_args(args: argparse.Namespace, gpus: list[str]): log.info(f"Model: {args.model}") if args.model == "boltz2": log.info(f"Boltz2 method: {args.method}") + if args.model == "rf3": + log.info(f"Disable chiral features: {args.disable_chiral_features}") + log.info(f"Track chiral features: {args.track_chiral_features}") log.info(f"Scalers: {args.scalers}") log.info(f"Ensemble sizes: {args.ensemble_sizes}") log.info(f"Gradient weights: {args.gradient_weights}") diff --git a/src/sampleworks/utils/guidance_script_arguments.py b/src/sampleworks/utils/guidance_script_arguments.py index f04bf47a..281628e1 100644 --- a/src/sampleworks/utils/guidance_script_arguments.py +++ b/src/sampleworks/utils/guidance_script_arguments.py @@ -175,6 +175,10 @@ def populate_config_for_guidance_type(self, job: JobConfig, args: argparse.Names if job.model == StructurePredictor.BOLTZ_2 and job.method: self.method = job.method + if job.model == StructurePredictor.RF3: + self.disable_chiral_features = getattr(args, "disable_chiral_features", False) + self.track_chiral_features = getattr(args, "track_chiral_features", False) + if job.scaler == GuidanceType.FK_STEERING: self.guidance_weight = job.gradient_weight self.num_gd_steps = job.gd_steps From 3d4343b70c091d38f610231054981f7531d292d3 Mon Sep 17 00:00:00 2001 From: Karson Chrispens <33336327+k-chrispens@users.noreply.github.com> Date: Mon, 23 Mar 2026 22:03:46 +0000 Subject: [PATCH 5/6] fix(rf3): didn't invert logic right --- src/sampleworks/models/rf3/wrapper.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/sampleworks/models/rf3/wrapper.py b/src/sampleworks/models/rf3/wrapper.py index 7fa1f7de..03dd4624 100644 --- a/src/sampleworks/models/rf3/wrapper.py +++ b/src/sampleworks/models/rf3/wrapper.py @@ -557,9 +557,9 @@ def step( # gradient would have been for diagnostics if self._track_chiral_features: if ( - 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