Source code for proteinworkshop.utils

import os
import os.path
import warnings

import pytorch_lightning as pl
import torch
from beartype.typing import Any, Dict, List, Optional
from loguru import logger as log
from pytorch_lightning import Callback
from pytorch_lightning.callbacks import ModelCheckpoint
from pytorch_lightning.utilities import rank_zero_info, rank_zero_warn
from pytorch_lightning.utilities.exceptions import MisconfigurationException
from pytorch_lightning.utilities.types import STEP_OUTPUT

from .callbacks import instantiate_callbacks
from .extras import extras, task_wrapper
from .loggers import instantiate_loggers
from .logging_utils import log_hyperparameters

try:
    import amp_C

    apex_available = True
except Exception:
    apex_available = False


[docs] class EMA(Callback): """ Implements Exponential Moving Averaging (EMA). When training a model, this callback will maintain moving averages of the trained parameters. When evaluating, we use the moving averages copy of the trained parameters. When saving, we save an additional set of parameters with the prefix `ema`. Args: decay: The exponential decay used when calculating the moving average. Has to be between 0-1. apply_ema_every_n_steps: Apply EMA every n global steps. start_step: Start applying EMA from ``start_step`` global step onwards. save_ema_weights_in_callback_state: Enable saving EMA weights in callback state. evaluate_ema_weights_instead: Validate the EMA weights instead of the original weights. Note this means that when saving the model, the validation metrics are calculated with the EMA weights. Adapted from: https://github.com/NVIDIA/NeMo/blob/main/nemo/collections/common/callbacks/ema.py """ def __init__( self, decay: float, apply_ema_every_n_steps: int = 1, start_step: int = 0, save_ema_weights_in_callback_state: bool = False, evaluate_ema_weights_instead: bool = False, ): if not apex_available: rank_zero_warn( "EMA has better performance when Apex is installed: https://github.com/NVIDIA/apex#installation." ) if not (0 <= decay <= 1): raise MisconfigurationException( "EMA decay value must be between 0 and 1" ) self._ema_model_weights: Optional[List[torch.Tensor]] = None self._overflow_buf: Optional[torch.Tensor] = None self._cur_step: Optional[int] = None self._weights_buffer: Optional[List[torch.Tensor]] = None self.apply_ema_every_n_steps = apply_ema_every_n_steps self.start_step = start_step self.save_ema_weights_in_callback_state = ( save_ema_weights_in_callback_state ) self.evaluate_ema_weights_instead = evaluate_ema_weights_instead self.decay = decay
[docs] def on_train_start( self, trainer: "pl.Trainer", pl_module: "pl.LightningModule" ) -> None: log.info("Creating EMA weights copy.") if self._ema_model_weights is None: self._ema_model_weights = [ p.detach().clone() for p in pl_module.state_dict().values() ] # ensure that all the weights are on the correct device self._ema_model_weights = [ p.to(pl_module.device) for p in self._ema_model_weights ] self._overflow_buf = torch.IntTensor([0]).to(pl_module.device)
def ema(self, pl_module: "pl.LightningModule") -> None: if apex_available and pl_module.device.type == "cuda": return self.apply_multi_tensor_ema(pl_module) return self.apply_ema(pl_module) def apply_multi_tensor_ema(self, pl_module: "pl.LightningModule") -> None: model_weights = list(pl_module.state_dict().values()) amp_C.multi_tensor_axpby( 65536, self._overflow_buf, [self._ema_model_weights, model_weights, self._ema_model_weights], self.decay, 1 - self.decay, -1, ) def apply_ema(self, pl_module: "pl.LightningModule") -> None: for orig_weight, ema_weight in zip( list(pl_module.state_dict().values()), self._ema_model_weights ): if ( ema_weight.data.dtype != torch.long and orig_weight.data.dtype != torch.long ): # ensure that non-trainable parameters (e.g., feature distributions) are not included in EMA weight averaging diff = ema_weight.data - orig_weight.data diff.mul_(1.0 - self.decay) ema_weight.sub_(diff) def should_apply_ema(self, step: int) -> bool: return ( step != self._cur_step and step >= self.start_step and step % self.apply_ema_every_n_steps == 0 )
[docs] def on_train_batch_end( self, trainer: "pl.Trainer", pl_module: "pl.LightningModule", outputs: STEP_OUTPUT, batch: Any, batch_idx: int, ) -> None: if self.should_apply_ema(trainer.global_step): self._cur_step = trainer.global_step self.ema(pl_module)
[docs] def state_dict(self) -> Dict[str, Any]: if self.save_ema_weights_in_callback_state: return dict( cur_step=self._cur_step, ema_weights=self._ema_model_weights ) return dict(cur_step=self._cur_step)
[docs] def load_state_dict(self, state_dict: Dict[str, Any]) -> None: self._cur_step = state_dict["cur_step"] # when loading within apps such as NeMo, EMA weights will be loaded by the experiment manager separately if self._ema_model_weights is None: self._ema_model_weights = state_dict.get("ema_weights") log.info( "EMA weights have been loaded successfully through `state_dict`. Continuing training with saved EMA weights." )
[docs] def on_load_checkpoint( self, trainer: "pl.Trainer", pl_module: "pl.LightningModule", checkpoint: Dict[str, Any], ) -> None: checkpoint_callback = trainer.checkpoint_callback if trainer.ckpt_path and checkpoint_callback is not None: ext = checkpoint_callback.FILE_EXTENSION if trainer.ckpt_path.endswith(f"-EMA{ext}"): log.info( "loading EMA based weights. " "The callback will treat the loaded EMA weights as the main weights" " and create a new EMA copy when training." ) return ema_path = trainer.ckpt_path.replace(ext, f"-EMA{ext}") ckpt_path = trainer.ckpt_path if os.path.exists(ema_path): ema_state_dict = torch.load( ema_path, map_location=torch.device("cpu") ) self._ema_model_weights = ema_state_dict["state_dict"].values() del ema_state_dict log.info( "EMA weights have been loaded successfully. Continuing training with saved EMA weights." ) elif os.path.exists(ckpt_path): state_dict = torch.load( ckpt_path, map_location=torch.device("cpu") ) if ( "callbacks" in state_dict and "EMA" in state_dict["callbacks"] and "ema_weights" in state_dict["callbacks"]["EMA"] ): # note: this means we have found `ema_weights` which will subsequently be loaded via `load_state_dict()` pass else: warnings.warn( "we were unable to find the associated EMA weights when re-loading, " "training will start with new EMA weights.", UserWarning, ) del state_dict else: warnings.warn( "we were unable to find the associated EMA weights when re-loading, " "training will start with new EMA weights.", UserWarning, )
def replace_model_weights(self, pl_module: "pl.LightningModule") -> None: self._weights_buffer = [ p.detach().clone().to("cpu") for p in pl_module.state_dict().values() ] new_state_dict = { k: v for k, v in zip( pl_module.state_dict().keys(), self._ema_model_weights ) } pl_module.load_state_dict(new_state_dict) def restore_original_weights( self, pl_module: "pl.LightningModule" ) -> None: state_dict = pl_module.state_dict() new_state_dict = { k: v for k, v in zip(state_dict.keys(), self._weights_buffer) } pl_module.load_state_dict(new_state_dict) del self._weights_buffer @property def ema_initialized(self) -> bool: return self._ema_model_weights is not None
[docs] def on_validation_start( self, trainer: "pl.Trainer", pl_module: "pl.LightningModule" ) -> None: if self.ema_initialized and self.evaluate_ema_weights_instead: self.replace_model_weights(pl_module)
[docs] def on_validation_end( self, trainer: "pl.Trainer", pl_module: "pl.LightningModule" ) -> None: if self.ema_initialized and self.evaluate_ema_weights_instead: self.restore_original_weights(pl_module)
[docs] def on_test_start( self, trainer: "pl.Trainer", pl_module: "pl.LightningModule" ) -> None: if self.ema_initialized and self.evaluate_ema_weights_instead: self.replace_model_weights(pl_module)
[docs] def on_test_end( self, trainer: "pl.Trainer", pl_module: "pl.LightningModule" ) -> None: if self.ema_initialized and self.evaluate_ema_weights_instead: self.restore_original_weights(pl_module)
[docs] class EMAModelCheckpoint(ModelCheckpoint): """ Light wrapper around Lightning's `ModelCheckpoint` to, upon request, save an EMA copy of the model as well. Adapted from: https://github.com/NVIDIA/NeMo/blob/be0804f61e82dd0f63da7f9fe8a4d8388e330b18/nemo/utils/exp_manager.py#L744 """ def __init__(self, **kwargs): # call the parent class constructor with the provided kwargs super().__init__(**kwargs) @staticmethod def _get_ema_callback(trainer: "pl.Trainer") -> Optional[EMA]: ema_callback = None for callback in trainer.callbacks: if isinstance(callback, EMA): ema_callback = callback break return ema_callback def _save_checkpoint(self, trainer: "pl.Trainer", filepath: str) -> None: super()._save_checkpoint(trainer, filepath) ema_callback = self._get_ema_callback(trainer) if ema_callback is not None: # save EMA copy of the model as well ema_callback.replace_model_weights(trainer.lightning_module) filepath = self._ema_format_filepath(filepath) if self.verbose: rank_zero_info( f"Saving EMA weights to separate checkpoint {filepath}" ) super()._save_checkpoint(trainer, filepath) ema_callback.restore_original_weights(trainer.lightning_module) def _ema_format_filepath(self, filepath: str) -> str: return filepath.replace( self.FILE_EXTENSION, f"-EMA{self.FILE_EXTENSION}" )