# direct reward backpropagation from diffusion import Diffusion from hydra import initialize, compose from hydra.core.global_hydra import GlobalHydra import numpy as np import oracle from scipy.stats import pearsonr import torch import torch.nn.functional as F import argparse import wandb import os import datetime from utils import str2bool, set_seed from finetune_dna import finetune from mcts import MCTS argparser = argparse.ArgumentParser(formatter_class=argparse.ArgumentDefaultsHelpFormatter) argparser.add_argument('--base_path', type=str, default="") argparser.add_argument('--learning_rate', type=float, default=1e-4) argparser.add_argument('--num_epochs', type=int, default=100) argparser.add_argument('--num_accum_steps', type=int, default=4) argparser.add_argument('--truncate_steps', type=int, default=50) argparser.add_argument("--truncate_kl", type=str2bool, default=False) argparser.add_argument('--gumbel_temp', type=float, default=1.0) argparser.add_argument('--gradnorm_clip', type=float, default=1.0) argparser.add_argument('--batch_size', type=int, default=32) argparser.add_argument('--name', type=str, default='debug') argparser.add_argument('--total_num_steps', type=int, default=128) argparser.add_argument('--copy_flag_temp', type=float, default=None) argparser.add_argument('--save_every_n_epochs', type=int, default=10) argparser.add_argument('--eval_every_n_epochs', type=int, default=200) argparser.add_argument('--alpha', type=float, default=0.001) argparser.add_argument('--alpha_schedule_warmup', type=int, default=0) argparser.add_argument("--seed", type=int, default=0) # new argparser.add_argument('--run_name', type=str, default='drakes') argparser.add_argument("--device", default="cuda:0", type=str) argparser.add_argument("--save_path_dir", default=None, type=str) argparser.add_argument("--no_mcts", action='store_true', default=False) argparser.add_argument("--centering", action='store_true', default=False) argparser.add_argument("--reward_clip", action='store_true', default=False) argparser.add_argument("--reward_clip_value", type=float, default=15.0) argparser.add_argument("--select_topk", action='store_true', default=False) argparser.add_argument('--select_topk_value', type=int, default=10) argparser.add_argument("--restart_ckpt_path", type=str, default=None) # mcts argparser.add_argument('--num_sequences', type=int, default=10) argparser.add_argument('--num_children', type=int, default=50) argparser.add_argument('--num_iter', type=int, default=30) # iterations of mcts argparser.add_argument('--seq_length', type=int, default=200) argparser.add_argument('--time_conditioning', action='store_true', default=False) argparser.add_argument('--mcts_sampling', type=int, default=0) # for batched categorical sampling: '0' means gumbel noise argparser.add_argument('--buffer_size', type=int, default=100) argparser.add_argument('--wdce_num_replicates', type=int, default=16) argparser.add_argument('--noise_removal', action='store_true', default=False) argparser.add_argument('--grad_clip', action='store_true', default=False) argparser.add_argument('--resample_every_n_step', type=int, default=10) argparser.add_argument('--exploration', type=float, default=0.1) argparser.add_argument('--reset_tree', action='store_true', default=False) # eval args = argparser.parse_args() print(args) # pretrained model path CKPT_PATH = os.path.join(args.base_path, 'mdlm/outputs_gosai/pretrained.ckpt') log_base_dir = os.path.join(args.save_path_dir, 'mdlm/reward_bp_results_final') # reinitialize Hydra GlobalHydra.instance().clear() # Initialize Hydra and compose the configuration initialize(config_path="configs_gosai", job_name="load_model") cfg = compose(config_name="config_gosai.yaml") cfg.eval.checkpoint_path = CKPT_PATH curr_time = datetime.datetime.now().strftime("%Y%m%d_%H%M%S") if args.no_mcts: run_name = f'MDNS_buffer{args.buffer_size}_alpha{args.alpha}_resample{args.resample_every_n_step}_centering{args.centering}_{curr_time}' else: run_name = f'MCTS_buffer{args.buffer_size}_alpha{args.alpha}_resample{args.resample_every_n_step}_num_iter{args.num_iter}_centering{args.centering}_select_topk{args.select_topk}_select_topk_value{args.select_topk_value}_{curr_time}' args.save_path = os.path.join(args.save_path_dir, run_name) os.makedirs(args.save_path, exist_ok=True) # wandb init wandb.init(project='search-rl', name=run_name, config=args, dir=args.save_path) log_path = os.path.join(args.save_path, 'log.txt') set_seed(args.seed, use_cuda=True) # Initialize the model if args.restart_ckpt_path is not None: # Resume from saved ckpt restart_ckpt_path = os.path.join(args.base_path, args.restart_ckpt_path) restart_epoch = restart_ckpt_path.split('_')[-1].split('.')[0] args.restart_epoch = restart_epoch policy_model = Diffusion(cfg).to(args.device) policy_model.load_state_dict(torch.load(restart_ckpt_path, map_location=args.device)) else: # Start from pretrained model policy_model = Diffusion.load_from_checkpoint(cfg.eval.checkpoint_path, config=cfg, map_location=args.device) pretrained = Diffusion.load_from_checkpoint(cfg.eval.checkpoint_path, config=cfg, map_location=args.device) reward_model = oracle.get_gosai_oracle(mode='train', device=args.device) #reward_model_eval = oracle.get_gosai_oracle(mode='eval').to(args.device) reward_model.eval() pretrained.eval() #reward_model_eval.eval() # define mcts mcts = MCTS(args, cfg, policy_model, pretrained, reward_model) _, _, highexp_kmers_999, n_highexp_kmers_999, _, _, _ = oracle.cal_highexp_kmers(return_clss=True) cal_atac_pred_new_mdl = oracle.get_cal_atac_orale(device=args.device) cal_atac_pred_new_mdl.eval() gosai_oracle = oracle.get_gosai_oracle(mode='eval', device=args.device) gosai_oracle.eval() print("args.device:", args.device) print("policy_model device:", policy_model.device) print("pretrained device:", pretrained.device) print("reward_model device:", reward_model.device) print("mcts device:", mcts.device) print("gosai_oracle device:", gosai_oracle.device) print("cal_atac_pred_new_mdl device:", cal_atac_pred_new_mdl.device) eval_model_dict = { "gosai_oracle": gosai_oracle, "highexp_kmers_999": highexp_kmers_999, "n_highexp_kmers_999": n_highexp_kmers_999, "cal_atac_pred_new_mdl": cal_atac_pred_new_mdl, "gosai_oracle": gosai_oracle } finetune(args = args, cfg = cfg, policy_model = policy_model, reward_model = reward_model, mcts = mcts, pretrained_model = pretrained, eval_model_dict = eval_model_dict)