mirror of
https://github.com/microsoft/foldingdiff.git
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105 lines
3.3 KiB
Python
105 lines
3.3 KiB
Python
"""
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Script to sample from a trained diffusion model
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"""
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import os, sys
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import logging
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import json
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from pathlib import Path
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from typing import List, Optional
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import torch
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from torch.nn import functional as F
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from transformers import BertConfig
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SRC_DIR = (Path(os.path.dirname(os.path.abspath(__file__))) / "../protdiff").resolve()
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assert SRC_DIR.is_dir()
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sys.path.append(str(SRC_DIR))
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import modelling
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import beta_schedules
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import sampling
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import utils
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def sample(
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num: int,
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dset_obj,
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model_path: str,
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config_json: Optional[str] = None,
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seed: int = 6489,
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) -> List[torch.Tensor]:
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"""
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Sample from the given model
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"""
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assert hasattr(
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dset_obj, "sample_length"
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), "Passed dataset object must have a sample_length attribute"
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# Load in the model
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device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
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cfg = BertConfig(hidden_size=144, position_embedding_type="relative_key_query")
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model = modelling.BertForDiffusion.load_from_checkpoint(
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checkpoint_path=model_path, config=cfg
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)
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model.eval()
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model.to(device)
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# Reproduce the variance schedules bsaed on the config json
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if config_json is None:
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# Try to find a default config
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config_json = os.path.join(os.path.dirname(model_path, "config.json"))
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assert os.path.isfile(
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config_json
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), f"Could not automatically find config at {config_json}"
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with open(config_json) as source:
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model_config = json.load(source)
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betas = beta_schedules.get_variance_schedule(
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model_config["variance_schedule"], model_config["timesteps"]
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)
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# Calculate posterior variance
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alphas = 1.0 - betas
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# corresponds to bar alpha, product up till t of the first t 1-B terms
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alphas_cumprod = torch.cumprod(alphas, axis=0)
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alphas_cumprod_prev = F.pad(alphas_cumprod[:-1], (1, 0), value=1.0)
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# Posterior variance, higher variance wih greater t
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posterior_variance = betas * (1.0 - alphas_cumprod_prev) / (1.0 - alphas_cumprod)
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# Sample
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# batch 128 ~ 9GB GPU memory, batch 512 ~ 38GB GPU memory
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torch.manual_seed(seed)
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samps = []
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for bs in utils.num_to_groups(num, 512):
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seq_lens = [dset_obj.sample_length() for _ in range(bs)]
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s = sampling.sample(
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model,
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seq_lens=seq_lens,
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seq_max_len=model.config.max_position_embeddings,
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betas=betas,
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posterior_variance=posterior_variance,
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timesteps=model_config["timesteps"],
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batch_size=bs,
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)
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samps.extend(s)
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# samps = torch.vstack(samps)
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return samps
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def main():
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import datasets
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cath_dset = datasets.CathConsecutiveAnglesDataset(split="train", toy=True)
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x = sample(
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10,
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cath_dset,
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"/home/t-kevinwu/projects/protein_diffusion/models_initial/1000_timesteps_linear_variance_schedule_64_batch_size_0.0001_lr_0.5_gradient_clip/lightning_logs/version_0/checkpoints/epoch=9-step=1990.ckpt",
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"/home/t-kevinwu/projects/protein_diffusion/models_initial/1000_timesteps_linear_variance_schedule_64_batch_size_0.0001_lr_0.5_gradient_clip/training_args.json",
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)
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for item in x:
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print(item.shape)
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if __name__ == "__main__":
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logging.basicConfig(level=logging.INFO)
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main()
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