import os import warnings import logging import os os.environ["TF_CPP_MIN_LOG_LEVEL"] = "3" os.environ["TOKENIZERS_PARALLELISM"] = "false" warnings.filterwarnings("ignore") warnings.filterwarnings("ignore", category=UserWarning) warnings.filterwarnings("ignore", category=FutureWarning) from sklearn.exceptions import InconsistentVersionWarning warnings.filterwarnings("ignore", category=InconsistentVersionWarning) logging.getLogger().setLevel(logging.ERROR) logging.getLogger("lightning").setLevel(logging.ERROR) logging.getLogger("pytorch_lightning").setLevel(logging.ERROR) logging.getLogger("transformers").setLevel(logging.ERROR) logging.getLogger("absl").setLevel(logging.ERROR) from transformers import logging as hf_logging hf_logging.set_verbosity_error() hf_logging.disable_progress_bar() logging.getLogger("lightning.fabric.utilities.seed").setLevel(logging.ERROR) logging.getLogger("pytorch_lightning.utilities.seed").setLevel(logging.ERROR) import torch from transformers import AutoTokenizer from pathlib import Path import inspect # from models.peptide_classifiers import * from models.peptiverse_classifiers import * from utils.parsing import parse_guidance_args args = parse_guidance_args() # MOO hyper-parameters step_size = 1 / 100 n_samples = 1 vocab_size = 24 source_distribution = "uniform" device = 'cuda:0' length = args.length target = args.target_protein if args.motifs: motifs = parse_motifs(args.motifs).to(device) tokenizer = AutoTokenizer.from_pretrained("facebook/esm2_t33_650M_UR50D") target_sequence = tokenizer(target, return_tensors='pt').to(device) # Load Models solver = load_solver('./ckpt/peptide/cnn_epoch200_lr0.0001_embed512_hidden256_loss3.1051.ckpt', vocab_size, device) score_models = [] if 'Hemolysis' in args.objectives: hemolysis_model = HemolysisWT() score_models.append(hemolysis_model) if 'Non-Fouling' in args.objectives: nonfouling_model = NonfoulingWT() score_models.append(nonfouling_model) if 'Solubility' in args.objectives: solubility_model = Solubility() score_models.append(solubility_model) if 'Permeability' in args.objectives: permeability_model = PermeabilityWT() score_models.append(permeability_model) if 'Half-Life' in args.objectives: halflife_model = HalfLifeWT() score_models.append(halflife_model) if 'Affinity' in args.objectives: affinity_model = AffinityWT(target) score_models.append(affinity_model) if 'Motif' in args.objectives or 'Specificity' in args.objectives: bindevaluator = load_bindevaluator('./classifier_ckpt/finetuned_BindEvaluator.ckpt', device) if 'Specificity' in args.objectives: args.specificity = True else: args.specificity = False motif_model = MotifModelWT(bindevaluator, target_sequence['input_ids'], motifs, tokenizer, device, penalty=args.specificity) score_models.append(motif_model) objective_line = "Binder," + str(args.objectives)[1:-1].replace(' ', '').replace("'", "") + '\n' if Path(args.output_file).exists(): with open(args.output_file, 'r') as f: lines = f.readlines() if len(lines) == 0 or lines[0] != objective_line: with open(args.output_file, 'w') as f: f.write(objective_line) else: with open(args.output_file, 'w') as f: f.write(objective_line) for i in range(args.n_batches): if args.starting_sequence: x_init = tokenizer(args.starting_sequence, return_tensors='pt')['input_ids'].to(device) else: if source_distribution == "uniform": x_init = torch.randint(low=4, high=vocab_size, size=(n_samples, length), device=device) # CHANGE! elif source_distribution == "mask": x_init = (torch.zeros(size=(n_samples, length), device=device) + 3).long() else: raise NotImplementedError zeros = torch.zeros((n_samples, 1), dtype=x_init.dtype, device=x_init.device) twos = torch.full((n_samples, 1), 2, dtype=x_init.dtype, device=x_init.device) x_init = torch.cat([zeros, x_init, twos], dim=1) if args.fixed_positions is not None: fixed_positions = parse_motifs(args.fixed_positions).tolist() else: fixed_positions = [] invalid_tokens = torch.tensor([0, 1, 2, 3], device=device) x_1 = solver.multi_guidance_sample(args=args, x_init=x_init, step_size=step_size, verbose=True, time_grid=torch.tensor([0.0, 1.0-1e-3]), score_models=score_models, num_objectives=len(score_models) + int(args.specificity), weights=args.weights, tokenizer=tokenizer, fixed_positions=fixed_positions, invalid_tokens=invalid_tokens) scores = [] input_seqs = [tokenizer.batch_decode(x_1)[0].replace(' ', '')[5:-5]] for i, s in enumerate(score_models): sig = inspect.signature(s.forward) if hasattr(s, 'forward') else inspect.signature(s) if 't' in sig.parameters: candidate_scores = s(input_seqs, 1) else: candidate_scores = s(input_seqs) if args.objectives[i] == 'Affinity': candidate_scores = 10 * candidate_scores elif args.objectives[i] == 'Hemolysis': candidate_scores = 1 - candidate_scores else: candidate_scores = candidate_scores if isinstance(candidate_scores, tuple): for score in candidate_scores: scores.append(score.item()) else: scores.append(candidate_scores.item()) print(f"Sample: {input_seqs[0]}") print(f"Scores: ") for i, objective in enumerate(args.objectives): print(f"{objective}: {scores[i]:.4f}") with open(args.output_file, 'a') as f: f.write(input_seqs[0]) for score in scores: f.write(f",{score}") f.write('\n')