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confseq-uncond-gen

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bart
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Files changed (8) hide show
  1. bartforcausallm.yaml +46 -0
  2. config.json +45 -0
  3. generation_config.json +8 -0
  4. log.txt +551 -0
  5. pytorch_model.bin +3 -0
  6. tokenizer.json +462 -0
  7. trainer_state.json +0 -0
  8. training_args.bin +3 -0
bartforcausallm.yaml ADDED
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+ # train_data: 'data/QM9/qm9_TDsmiles/qm9_train.pkl'
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+ # valid_data: 'data/QM9/qm9_TDsmiles/qm9_valid.pkl'
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+ train_data: 'data/geom/geom_TDsmiles/geomdrugs_train_augmode1_augtimes5_angles.pkl'
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+ valid_data: 'data/geom/geom_TDsmiles/geomdrugs_valid.pkl'
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+
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+ model:
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+ bart:
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+ max_position_embeddings: 512
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+ d_model: 768
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+ encoder_layers: 0
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+ decoder_layers: 6
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+ encoder_attention_heads: 0
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+ decoder_attention_heads: 8
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+ encoder_ffn_dim: 0
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+ decoder_ffn_dim: 3072
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+ generation_config:
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+ do_sample: true
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+ max_length: 512 # TODO: this should be the same as max_position_embeddings
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+ top_k: 50
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+ top_p: 1.0
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+ temperature: 1.0
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+ num_return_sequences: 1
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+
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+
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+ train:
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+ device: '3' # TODO: need to change to change every time
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+ output_dir: './checkpoints/unconditional/bartforcausallm-geom-aug5-angles-0306' #TODO: need to change every time
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+ overwrite_output_dir: True
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+ num_train_epochs: 20
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+ per_device_train_batch_size: 512
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+ per_device_eval_batch_size: 128
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+ save_total_limit: 5
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+ logging_steps: 50
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+ eval_strategy: 'steps'
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+ eval_steps: 2500
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+ do_eval: True
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+ learning_rate: 1e-4
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+ warmup_ratio: 0.1
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+ save_strategy: 'steps'
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+ save_steps: 2500
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+ load_best_model_at_end: True
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+ logging_first_step: True
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+ bf16: True
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+ early_stopping_patience: 10
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+ early_stopping_threshold: 0.0
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+
config.json ADDED
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+ {
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+ "activation_dropout": 0.0,
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+ "activation_function": "gelu",
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+ "architectures": [
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+ "MyBartForCausalLM"
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+ ],
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+ "attention_dropout": 0.0,
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+ "bos_token_id": 0,
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+ "classifier_dropout": 0.0,
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+ "d_model": 768,
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+ "decoder_attention_heads": 8,
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+ "decoder_ffn_dim": 3072,
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+ "decoder_layerdrop": 0.0,
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+ "decoder_layers": 6,
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+ "decoder_start_token_id": 2,
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+ "dropout": 0.1,
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+ "encoder_attention_heads": 0,
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+ "encoder_ffn_dim": 0,
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+ "encoder_layerdrop": 0.0,
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+ "encoder_layers": 0,
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+ "eos_token_id": 1,
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+ "forced_eos_token_id": 2,
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+ "id2label": {
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+ "0": "LABEL_0",
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+ "1": "LABEL_1",
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+ "2": "LABEL_2"
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+ },
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+ "init_std": 0.02,
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+ "is_decoder": true,
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+ "is_encoder_decoder": false,
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+ "label2id": {
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+ "LABEL_0": 0,
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+ "LABEL_1": 1,
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+ "LABEL_2": 2
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+ },
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+ "max_position_embeddings": 512,
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+ "model_type": "bart",
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+ "num_hidden_layers": 0,
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+ "pad_token_id": 2,
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+ "scale_embedding": false,
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+ "torch_dtype": "float32",
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+ "transformers_version": "4.49.0",
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+ "use_cache": true,
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+ "vocab_size": 460
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+ }
generation_config.json ADDED
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+ {
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+ "bos_token_id": 0,
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+ "decoder_start_token_id": 2,
4
+ "eos_token_id": 1,
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+ "forced_eos_token_id": 2,
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+ "pad_token_id": 2,
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+ "transformers_version": "4.49.0"
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+ }
log.txt ADDED
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+ [2025-03-06 06:59:00,945::BartForCausalLM::INFO] Configuration loaded successfully.
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+ [2025-03-06 06:59:00,945::BartForCausalLM::INFO] Configuration file copied to ./checkpoints/unconditional/bartforcausallm-geom-aug5-angles-0306
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+ [2025-03-06 06:59:00,945::BartForCausalLM::INFO] Vocab size: 460
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+ [2025-03-06 06:59:00,945::BartForCausalLM::INFO] Device: 3
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+ [2025-03-06 06:59:00,945::BartForCausalLM::INFO] Loading datasets...
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+ [2025-03-06 06:59:05,870::BartForCausalLM::INFO] Train dataset size: 5421265, Valid dataset size: 677672
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+ [2025-03-06 06:59:12,227::BartForCausalLM::INFO] Valid dataset downsampled to 10000 samples.
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+ [2025-03-06 06:59:13,051::BartForCausalLM::INFO] Model loaded successfully.
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+ [2025-03-06 06:59:14,245::BartForCausalLM::INFO] Total number of parameters: 57.46M
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+ [2025-03-06 06:59:50,836::BartForCausalLM::INFO] Configuration loaded successfully.
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+ [2025-03-06 06:59:50,838::BartForCausalLM::INFO] Configuration file copied to ./checkpoints/unconditional/bartforcausallm-geom-aug5-angles-0306
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+ [2025-03-06 06:59:50,839::BartForCausalLM::INFO] Vocab size: 460
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+ [2025-03-06 06:59:50,839::BartForCausalLM::INFO] Device: 3
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+ [2025-03-06 06:59:50,839::BartForCausalLM::INFO] Loading datasets...
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+ [2025-03-06 06:59:56,423::BartForCausalLM::INFO] Train dataset size: 27106260, Valid dataset size: 677672
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+ [2025-03-06 07:00:03,023::BartForCausalLM::INFO] Valid dataset downsampled to 10000 samples.
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+ [2025-03-06 07:00:03,633::BartForCausalLM::INFO] Model loaded successfully.
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+ [2025-03-06 07:00:04,719::BartForCausalLM::INFO] Total number of parameters: 57.46M
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+ [2025-03-06 07:52:16,321::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
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+ [2025-03-06 07:52:19,531::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
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+ 0 0.0075 0.413333 0.0031 NaN
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+ [2025-03-06 07:52:22,230::BartForCausalLM::INFO] Converted 48 molecules successfully.
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+ [2025-03-06 07:52:22,236::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.5088811844215041, 'SumBottleneck': 0.0, 'NumCircles': 12}
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+ [2025-03-06 07:52:22,236::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.5088811844215041, 'SumBottleneck': 0.0, 'NumCircles': 12}
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+ [2025-03-06 07:52:22,237::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.0075, 'Uniqueness': 0.41333333333333333, 'Validity * Uniqueness': 0.0031, 'IntDiv': 0.5088811844215041, 'SumBottleneck': 0.0, 'NumCircles': 12}
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+ [2025-03-06 08:45:50,182::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
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+ [2025-03-06 08:45:54,381::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
28
+ 0 0.0964 0.974066 0.0939 NaN
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+ [2025-03-06 08:46:12,197::BartForCausalLM::INFO] Converted 532 molecules successfully.
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+ [2025-03-06 08:46:12,368::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.658091988050375, 'SumBottleneck': 0.0, 'NumCircles': 228}
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+ [2025-03-06 08:46:12,368::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.658091988050375, 'SumBottleneck': 0.0, 'NumCircles': 228}
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+ [2025-03-06 08:46:12,369::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.0964, 'Uniqueness': 0.9740663900414938, 'Validity * Uniqueness': 0.0939, 'IntDiv': 0.658091988050375, 'SumBottleneck': 0.0, 'NumCircles': 228}
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+ [2025-03-06 09:38:03,393::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
34
+ [2025-03-06 09:38:07,119::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
35
+ 0 0.3944 0.988844 0.39 NaN
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+ [2025-03-06 09:38:31,169::BartForCausalLM::INFO] Converted 3119 molecules successfully.
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+ [2025-03-06 09:38:33,879::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6649108233729664, 'SumBottleneck': 0.06573619216803897, 'NumCircles': 1021}
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+ [2025-03-06 09:38:33,886::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6649108233729664, 'SumBottleneck': 0.06573619216803897, 'NumCircles': 1021}
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+ [2025-03-06 09:38:33,887::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.3944, 'Uniqueness': 0.9888438133874239, 'Validity * Uniqueness': 0.38999999999999996, 'IntDiv': 0.6649108233729664, 'SumBottleneck': 0.06573619216803897, 'NumCircles': 1021}
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+ [2025-03-06 10:29:52,171::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
41
+ [2025-03-06 10:29:55,622::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
42
+ 0 0.5929 0.98364 0.5832 NaN
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+ [2025-03-06 10:30:36,526::BartForCausalLM::INFO] Converted 5137 molecules successfully.
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+ [2025-03-06 10:30:43,447::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6716559012644133, 'SumBottleneck': 18.858898870396448, 'NumCircles': 1463}
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+ [2025-03-06 10:30:43,461::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6716559012644133, 'SumBottleneck': 18.858898870396448, 'NumCircles': 1463}
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+ [2025-03-06 10:30:43,462::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.5929, 'Uniqueness': 0.9836397368864901, 'Validity * Uniqueness': 0.5831999999999999, 'IntDiv': 0.6716559012644133, 'SumBottleneck': 18.858898870396448, 'NumCircles': 1463}
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+ [2025-03-06 11:22:28,706::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
48
+ [2025-03-06 11:22:32,432::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
49
+ 0 0.6856 0.988915 0.678 NaN
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+ [2025-03-06 11:23:17,704::BartForCausalLM::INFO] Converted 6144 molecules successfully.
51
+ [2025-03-06 11:23:31,498::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6723225978479517, 'SumBottleneck': 33.4834356271834, 'NumCircles': 1709}
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+ [2025-03-06 11:23:31,515::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6723225978479517, 'SumBottleneck': 33.4834356271834, 'NumCircles': 1709}
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+ [2025-03-06 11:23:31,516::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.6856, 'Uniqueness': 0.9889148191365228, 'Validity * Uniqueness': 0.678, 'IntDiv': 0.6723225978479517, 'SumBottleneck': 33.4834356271834, 'NumCircles': 1709}
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+ [2025-03-06 12:14:34,942::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
55
+ [2025-03-06 12:14:38,522::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
56
+ 0 0.7795 0.993586 0.7745 NaN
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+ [2025-03-06 12:15:27,593::BartForCausalLM::INFO] Converted 7197 molecules successfully.
58
+ [2025-03-06 12:15:41,477::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6754740353883415, 'SumBottleneck': 24.88157254104964, 'NumCircles': 1896}
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+ [2025-03-06 12:15:41,505::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6754740353883415, 'SumBottleneck': 24.88157254104964, 'NumCircles': 1896}
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+ [2025-03-06 12:15:41,506::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.7795, 'Uniqueness': 0.9935856318152662, 'Validity * Uniqueness': 0.7745, 'IntDiv': 0.6754740353883415, 'SumBottleneck': 24.88157254104964, 'NumCircles': 1896}
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+ [2025-03-06 13:06:17,312::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
62
+ [2025-03-06 13:06:20,430::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
63
+ 0 0.8335 0.991722 0.8266 NaN
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+ [2025-03-06 13:07:10,348::BartForCausalLM::INFO] Converted 7718 molecules successfully.
65
+ [2025-03-06 13:07:28,977::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6746703656240511, 'SumBottleneck': 27.596141872578055, 'NumCircles': 2022}
66
+ [2025-03-06 13:07:29,024::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6746703656240511, 'SumBottleneck': 27.596141872578055, 'NumCircles': 2022}
67
+ [2025-03-06 13:07:29,025::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.8335, 'Uniqueness': 0.9917216556688663, 'Validity * Uniqueness': 0.8266000000000001, 'IntDiv': 0.6746703656240511, 'SumBottleneck': 27.596141872578055, 'NumCircles': 2022}
68
+ [2025-03-06 13:58:07,938::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
69
+ [2025-03-06 13:58:11,298::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
70
+ 0 0.8644 0.993869 0.8591 NaN
71
+ [2025-03-06 13:58:44,098::BartForCausalLM::INFO] Converted 8149 molecules successfully.
72
+ [2025-03-06 13:59:00,404::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.673756060968147, 'SumBottleneck': 79.7968680933827, 'NumCircles': 2090}
73
+ [2025-03-06 13:59:00,425::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.673756060968147, 'SumBottleneck': 79.7968680933827, 'NumCircles': 2090}
74
+ [2025-03-06 13:59:00,426::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.8644, 'Uniqueness': 0.9938685793614067, 'Validity * Uniqueness': 0.8590999999999999, 'IntDiv': 0.673756060968147, 'SumBottleneck': 79.7968680933827, 'NumCircles': 2090}
75
+ [2025-03-06 14:49:40,880::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
76
+ [2025-03-06 14:49:44,069::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
77
+ 0 0.8805 0.996139 0.8771 NaN
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+ [2025-03-06 14:50:38,924::BartForCausalLM::INFO] Converted 8378 molecules successfully.
79
+ [2025-03-06 14:50:55,846::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6741982840942409, 'SumBottleneck': 40.66673864157336, 'NumCircles': 2066}
80
+ [2025-03-06 14:50:55,864::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6741982840942409, 'SumBottleneck': 40.66673864157336, 'NumCircles': 2066}
81
+ [2025-03-06 14:50:55,864::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.8805, 'Uniqueness': 0.9961385576377059, 'Validity * Uniqueness': 0.8771, 'IntDiv': 0.6741982840942409, 'SumBottleneck': 40.66673864157336, 'NumCircles': 2066}
82
+ [2025-03-06 15:41:19,104::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
83
+ [2025-03-06 15:41:22,311::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
84
+ 0 0.9024 0.9959 0.8987 NaN
85
+ [2025-03-06 15:42:19,460::BartForCausalLM::INFO] Converted 8674 molecules successfully.
86
+ [2025-03-06 15:42:38,738::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6749035325926918, 'SumBottleneck': 6.851700690576545, 'NumCircles': 2090}
87
+ [2025-03-06 15:42:38,773::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6749035325926918, 'SumBottleneck': 6.851700690576545, 'NumCircles': 2090}
88
+ [2025-03-06 15:42:38,774::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9024, 'Uniqueness': 0.9958998226950354, 'Validity * Uniqueness': 0.8986999999999999, 'IntDiv': 0.6749035325926918, 'SumBottleneck': 6.851700690576545, 'NumCircles': 2090}
89
+ [2025-03-06 16:32:24,621::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
90
+ [2025-03-06 16:32:27,674::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
91
+ 0 0.9119 0.995394 0.9077 NaN
92
+ [2025-03-06 16:33:05,092::BartForCausalLM::INFO] Converted 8835 molecules successfully.
93
+ [2025-03-06 16:33:26,105::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6759081241684225, 'SumBottleneck': 15.431755526387365, 'NumCircles': 2043}
94
+ [2025-03-06 16:33:26,128::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6759081241684225, 'SumBottleneck': 15.431755526387365, 'NumCircles': 2043}
95
+ [2025-03-06 16:33:26,129::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9119, 'Uniqueness': 0.9953942318236648, 'Validity * Uniqueness': 0.9077, 'IntDiv': 0.6759081241684225, 'SumBottleneck': 15.431755526387365, 'NumCircles': 2043}
96
+ [2025-03-06 17:23:12,023::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
97
+ [2025-03-06 17:23:15,452::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
98
+ 0 0.9244 0.995997 0.9207 NaN
99
+ [2025-03-06 17:24:01,287::BartForCausalLM::INFO] Converted 8988 molecules successfully.
100
+ [2025-03-06 17:24:21,717::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6733873312690326, 'SumBottleneck': 94.85636791770321, 'NumCircles': 2029}
101
+ [2025-03-06 17:24:21,741::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6733873312690326, 'SumBottleneck': 94.85636791770321, 'NumCircles': 2029}
102
+ [2025-03-06 17:24:21,742::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9244, 'Uniqueness': 0.9959974037213327, 'Validity * Uniqueness': 0.9207, 'IntDiv': 0.6733873312690326, 'SumBottleneck': 94.85636791770321, 'NumCircles': 2029}
103
+ [2025-03-06 18:14:13,863::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
104
+ [2025-03-06 18:14:17,597::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
105
+ 0 0.9358 0.996474 0.9325 NaN
106
+ [2025-03-06 18:15:00,794::BartForCausalLM::INFO] Converted 9129 molecules successfully.
107
+ [2025-03-06 18:15:20,433::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6721615290451819, 'SumBottleneck': 66.73841546496317, 'NumCircles': 2035}
108
+ [2025-03-06 18:15:20,476::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6721615290451819, 'SumBottleneck': 66.73841546496317, 'NumCircles': 2035}
109
+ [2025-03-06 18:15:20,477::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9358, 'Uniqueness': 0.9964736054712545, 'Validity * Uniqueness': 0.9325, 'IntDiv': 0.6721615290451819, 'SumBottleneck': 66.73841546496317, 'NumCircles': 2035}
110
+ [2025-03-06 19:05:48,324::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
111
+ [2025-03-06 19:05:52,131::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
112
+ 0 0.9362 0.996261 0.9327 NaN
113
+ [2025-03-06 19:06:37,381::BartForCausalLM::INFO] Converted 9096 molecules successfully.
114
+ [2025-03-06 19:06:58,405::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6770821801344873, 'SumBottleneck': 102.10826414955649, 'NumCircles': 2058}
115
+ [2025-03-06 19:06:58,448::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6770821801344873, 'SumBottleneck': 102.10826414955649, 'NumCircles': 2058}
116
+ [2025-03-06 19:06:58,449::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9362, 'Uniqueness': 0.9962614825891903, 'Validity * Uniqueness': 0.9327, 'IntDiv': 0.6770821801344873, 'SumBottleneck': 102.10826414955649, 'NumCircles': 2058}
117
+ [2025-03-06 19:57:30,321::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
118
+ [2025-03-06 19:57:33,652::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
119
+ 0 0.9536 0.994966 0.9488 NaN
120
+ [2025-03-06 20:00:00,746::BartForCausalLM::INFO] Converted 9309 molecules successfully.
121
+ [2025-03-06 20:00:21,817::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6745440047293156, 'SumBottleneck': 95.88656318846768, 'NumCircles': 1977}
122
+ [2025-03-06 20:00:21,868::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6745440047293156, 'SumBottleneck': 95.88656318846768, 'NumCircles': 1977}
123
+ [2025-03-06 20:00:21,869::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9536, 'Uniqueness': 0.9949664429530202, 'Validity * Uniqueness': 0.9488000000000001, 'IntDiv': 0.6745440047293156, 'SumBottleneck': 95.88656318846768, 'NumCircles': 1977}
124
+ [2025-03-06 20:50:27,303::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
125
+ [2025-03-06 20:50:30,816::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
126
+ 0 0.9536 0.995491 0.9493 NaN
127
+ [2025-03-06 20:51:14,549::BartForCausalLM::INFO] Converted 9345 molecules successfully.
128
+ [2025-03-06 20:51:35,783::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6750172317742391, 'SumBottleneck': 104.05335725347341, 'NumCircles': 2005}
129
+ [2025-03-06 20:51:35,811::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6750172317742391, 'SumBottleneck': 104.05335725347341, 'NumCircles': 2005}
130
+ [2025-03-06 20:51:35,812::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9536, 'Uniqueness': 0.9954907718120806, 'Validity * Uniqueness': 0.9493, 'IntDiv': 0.6750172317742391, 'SumBottleneck': 104.05335725347341, 'NumCircles': 2005}
131
+ [2025-03-06 21:41:26,583::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
132
+ [2025-03-06 21:41:30,048::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
133
+ 0 0.9604 0.996252 0.9568 NaN
134
+ [2025-03-06 21:42:05,716::BartForCausalLM::INFO] Converted 9412 molecules successfully.
135
+ [2025-03-06 21:42:30,852::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6749806030305069, 'SumBottleneck': 69.27043771964743, 'NumCircles': 1992}
136
+ [2025-03-06 21:42:30,916::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6749806030305069, 'SumBottleneck': 69.27043771964743, 'NumCircles': 1992}
137
+ [2025-03-06 21:42:30,917::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9604, 'Uniqueness': 0.9962515618492295, 'Validity * Uniqueness': 0.9568, 'IntDiv': 0.6749806030305069, 'SumBottleneck': 69.27043771964743, 'NumCircles': 1992}
138
+ [2025-03-06 22:32:25,601::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
139
+ [2025-03-06 22:32:29,330::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
140
+ 0 0.9581 0.997391 0.9556 NaN
141
+ [2025-03-06 22:39:42,230::BartForCausalLM::INFO] Converted 9415 molecules successfully.
142
+ [2025-03-06 22:40:09,218::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6753409578373859, 'SumBottleneck': 121.23274083239235, 'NumCircles': 1946}
143
+ [2025-03-06 22:40:09,259::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6753409578373859, 'SumBottleneck': 121.23274083239235, 'NumCircles': 1946}
144
+ [2025-03-06 22:40:09,260::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9581, 'Uniqueness': 0.9973906690324601, 'Validity * Uniqueness': 0.9556, 'IntDiv': 0.6753409578373859, 'SumBottleneck': 121.23274083239235, 'NumCircles': 1946}
145
+ [2025-03-06 23:30:28,496::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
146
+ [2025-03-06 23:30:31,661::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
147
+ 0 0.9629 0.99595 0.959 NaN
148
+ [2025-03-06 23:31:20,055::BartForCausalLM::INFO] Converted 9478 molecules successfully.
149
+ [2025-03-06 23:31:43,374::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6736677181093291, 'SumBottleneck': 86.87727763548693, 'NumCircles': 1911}
150
+ [2025-03-06 23:31:43,417::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6736677181093291, 'SumBottleneck': 86.87727763548693, 'NumCircles': 1911}
151
+ [2025-03-06 23:31:43,418::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9629, 'Uniqueness': 0.9959497351749922, 'Validity * Uniqueness': 0.959, 'IntDiv': 0.6736677181093291, 'SumBottleneck': 86.87727763548693, 'NumCircles': 1911}
152
+ [2025-03-07 00:21:41,082::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
153
+ [2025-03-07 00:21:44,275::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
154
+ 0 0.9683 0.995766 0.9642 NaN
155
+ [2025-03-07 00:22:32,071::BartForCausalLM::INFO] Converted 9538 molecules successfully.
156
+ [2025-03-07 00:22:53,387::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6736987008928911, 'SumBottleneck': 102.71637052764447, 'NumCircles': 1879}
157
+ [2025-03-07 00:22:53,415::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6736987008928911, 'SumBottleneck': 102.71637052764447, 'NumCircles': 1879}
158
+ [2025-03-07 00:22:53,416::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9683, 'Uniqueness': 0.9957657750697098, 'Validity * Uniqueness': 0.9642000000000001, 'IntDiv': 0.6736987008928911, 'SumBottleneck': 102.71637052764447, 'NumCircles': 1879}
159
+ [2025-03-07 01:13:46,847::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
160
+ [2025-03-07 01:13:49,987::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
161
+ 0 0.967 0.995863 0.963 NaN
162
+ [2025-03-07 01:14:33,687::BartForCausalLM::INFO] Converted 9541 molecules successfully.
163
+ [2025-03-07 01:14:56,491::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6751390364755717, 'SumBottleneck': 89.56139173967233, 'NumCircles': 1849}
164
+ [2025-03-07 01:14:56,526::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6751390364755717, 'SumBottleneck': 89.56139173967233, 'NumCircles': 1849}
165
+ [2025-03-07 01:14:56,527::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.967, 'Uniqueness': 0.9958634953464323, 'Validity * Uniqueness': 0.963, 'IntDiv': 0.6751390364755717, 'SumBottleneck': 89.56139173967233, 'NumCircles': 1849}
166
+ [2025-03-07 02:07:13,222::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
167
+ [2025-03-07 02:07:17,054::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
168
+ 0 0.9716 0.997221 0.9689 NaN
169
+ [2025-03-07 02:08:11,521::BartForCausalLM::INFO] Converted 9568 molecules successfully.
170
+ [2025-03-07 02:08:37,615::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6746670353281784, 'SumBottleneck': 104.8502702324718, 'NumCircles': 1919}
171
+ [2025-03-07 02:08:37,662::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6746670353281784, 'SumBottleneck': 104.8502702324718, 'NumCircles': 1919}
172
+ [2025-03-07 02:08:37,663::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9716, 'Uniqueness': 0.9972210786331824, 'Validity * Uniqueness': 0.9689000000000001, 'IntDiv': 0.6746670353281784, 'SumBottleneck': 104.8502702324718, 'NumCircles': 1919}
173
+ [2025-03-07 03:00:27,161::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
174
+ [2025-03-07 03:00:30,554::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
175
+ 0 0.9725 0.99671 0.9693 NaN
176
+ [2025-03-07 03:02:00,583::BartForCausalLM::INFO] Converted 9584 molecules successfully.
177
+ [2025-03-07 03:02:25,358::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6742774827487583, 'SumBottleneck': 113.21185507190121, 'NumCircles': 1789}
178
+ [2025-03-07 03:02:25,390::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6742774827487583, 'SumBottleneck': 113.21185507190121, 'NumCircles': 1789}
179
+ [2025-03-07 03:02:25,391::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9725, 'Uniqueness': 0.9967095115681234, 'Validity * Uniqueness': 0.9693, 'IntDiv': 0.6742774827487583, 'SumBottleneck': 113.21185507190121, 'NumCircles': 1789}
180
+ [2025-03-07 03:53:57,177::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
181
+ [2025-03-07 03:54:00,297::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
182
+ 0 0.9721 0.996502 0.9687 NaN
183
+ [2025-03-07 03:55:09,759::BartForCausalLM::INFO] Converted 9595 molecules successfully.
184
+ [2025-03-07 03:55:35,037::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6762442299141248, 'SumBottleneck': 88.66690272945793, 'NumCircles': 1886}
185
+ [2025-03-07 03:55:35,080::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6762442299141248, 'SumBottleneck': 88.66690272945793, 'NumCircles': 1886}
186
+ [2025-03-07 03:55:35,081::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9721, 'Uniqueness': 0.9965024174467647, 'Validity * Uniqueness': 0.9686999999999999, 'IntDiv': 0.6762442299141248, 'SumBottleneck': 88.66690272945793, 'NumCircles': 1886}
187
+ [2025-03-07 04:46:51,290::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
188
+ [2025-03-07 04:46:54,680::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
189
+ 0 0.9769 0.997339 0.9743 NaN
190
+ [2025-03-07 04:47:50,948::BartForCausalLM::INFO] Converted 9659 molecules successfully.
191
+ [2025-03-07 04:48:15,261::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6742244350015371, 'SumBottleneck': 121.79448463999132, 'NumCircles': 1820}
192
+ [2025-03-07 04:48:15,301::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6742244350015371, 'SumBottleneck': 121.79448463999132, 'NumCircles': 1820}
193
+ [2025-03-07 04:48:15,337::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9769, 'Uniqueness': 0.9973385198075545, 'Validity * Uniqueness': 0.9742999999999999, 'IntDiv': 0.6742244350015371, 'SumBottleneck': 121.79448463999132, 'NumCircles': 1820}
194
+ [2025-03-07 05:38:49,856::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
195
+ [2025-03-07 05:38:53,417::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
196
+ 0 0.979 0.996629 0.9757 NaN
197
+ [2025-03-07 05:39:36,382::BartForCausalLM::INFO] Converted 9677 molecules successfully.
198
+ [2025-03-07 05:40:01,365::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6728725581070658, 'SumBottleneck': 120.18610082384086, 'NumCircles': 1778}
199
+ [2025-03-07 05:40:01,415::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6728725581070658, 'SumBottleneck': 120.18610082384086, 'NumCircles': 1778}
200
+ [2025-03-07 05:40:01,416::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.979, 'Uniqueness': 0.996629213483146, 'Validity * Uniqueness': 0.9756999999999999, 'IntDiv': 0.6728725581070658, 'SumBottleneck': 120.18610082384086, 'NumCircles': 1778}
201
+ [2025-03-07 06:30:57,018::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
202
+ [2025-03-07 06:31:00,481::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
203
+ 0 0.9811 0.996025 0.9772 NaN
204
+ [2025-03-07 06:31:50,946::BartForCausalLM::INFO] Converted 9684 molecules successfully.
205
+ [2025-03-07 06:32:15,097::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6744969120595521, 'SumBottleneck': 78.07843472722837, 'NumCircles': 1782}
206
+ [2025-03-07 06:32:15,142::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6744969120595521, 'SumBottleneck': 78.07843472722837, 'NumCircles': 1782}
207
+ [2025-03-07 06:32:15,143::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9811, 'Uniqueness': 0.9960248700438283, 'Validity * Uniqueness': 0.9772, 'IntDiv': 0.6744969120595521, 'SumBottleneck': 78.07843472722837, 'NumCircles': 1782}
208
+ [2025-03-07 07:22:35,901::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
209
+ [2025-03-07 07:22:39,171::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
210
+ 0 0.977 0.996725 0.9738 NaN
211
+ [2025-03-07 07:25:39,825::BartForCausalLM::INFO] Converted 9664 molecules successfully.
212
+ [2025-03-07 07:26:03,193::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.67519542079352, 'SumBottleneck': 142.29113465356417, 'NumCircles': 1923}
213
+ [2025-03-07 07:26:03,237::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.67519542079352, 'SumBottleneck': 142.29113465356417, 'NumCircles': 1923}
214
+ [2025-03-07 07:26:03,237::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.977, 'Uniqueness': 0.9967246673490276, 'Validity * Uniqueness': 0.9738, 'IntDiv': 0.67519542079352, 'SumBottleneck': 142.29113465356417, 'NumCircles': 1923}
215
+ [2025-03-07 08:16:25,012::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
216
+ [2025-03-07 08:16:28,337::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
217
+ 0 0.9763 0.997337 0.9737 NaN
218
+ [2025-03-07 08:17:13,062::BartForCausalLM::INFO] Converted 9664 molecules successfully.
219
+ [2025-03-07 08:17:36,689::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.676494540569192, 'SumBottleneck': 142.88537552443597, 'NumCircles': 1900}
220
+ [2025-03-07 08:17:36,728::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.676494540569192, 'SumBottleneck': 142.88537552443597, 'NumCircles': 1900}
221
+ [2025-03-07 08:17:36,728::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9763, 'Uniqueness': 0.9973368841544608, 'Validity * Uniqueness': 0.9737, 'IntDiv': 0.676494540569192, 'SumBottleneck': 142.88537552443597, 'NumCircles': 1900}
222
+ [2025-03-07 09:08:24,851::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
223
+ [2025-03-07 09:08:28,660::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
224
+ 0 0.9758 0.996516 0.9724 NaN
225
+ [2025-03-07 09:09:12,479::BartForCausalLM::INFO] Converted 9630 molecules successfully.
226
+ [2025-03-07 09:09:36,237::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6736000487936087, 'SumBottleneck': 77.61507982887105, 'NumCircles': 1862}
227
+ [2025-03-07 09:09:36,282::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6736000487936087, 'SumBottleneck': 77.61507982887105, 'NumCircles': 1862}
228
+ [2025-03-07 09:09:36,284::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9758, 'Uniqueness': 0.9965156794425087, 'Validity * Uniqueness': 0.9724, 'IntDiv': 0.6736000487936087, 'SumBottleneck': 77.61507982887105, 'NumCircles': 1862}
229
+ [2025-03-07 10:00:10,391::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
230
+ [2025-03-07 10:00:13,629::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
231
+ 0 0.9844 0.996241 0.9807 NaN
232
+ [2025-03-07 10:01:03,414::BartForCausalLM::INFO] Converted 9755 molecules successfully.
233
+ [2025-03-07 10:01:28,677::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6743218384576104, 'SumBottleneck': 36.877627315070505, 'NumCircles': 1851}
234
+ [2025-03-07 10:01:28,719::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6743218384576104, 'SumBottleneck': 36.877627315070505, 'NumCircles': 1851}
235
+ [2025-03-07 10:01:28,720::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9844, 'Uniqueness': 0.996241365298659, 'Validity * Uniqueness': 0.9807, 'IntDiv': 0.6743218384576104, 'SumBottleneck': 36.877627315070505, 'NumCircles': 1851}
236
+ [2025-03-07 10:51:51,256::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
237
+ [2025-03-07 10:51:55,081::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
238
+ 0 0.9818 0.997759 0.9796 NaN
239
+ [2025-03-07 10:56:39,046::BartForCausalLM::INFO] Converted 9712 molecules successfully.
240
+ [2025-03-07 10:57:01,996::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.67635870138015, 'SumBottleneck': 110.69378211839536, 'NumCircles': 1907}
241
+ [2025-03-07 10:57:02,042::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.67635870138015, 'SumBottleneck': 110.69378211839536, 'NumCircles': 1907}
242
+ [2025-03-07 10:57:02,042::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9818, 'Uniqueness': 0.9977592177632919, 'Validity * Uniqueness': 0.9796, 'IntDiv': 0.67635870138015, 'SumBottleneck': 110.69378211839536, 'NumCircles': 1907}
243
+ [2025-03-07 11:47:29,439::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
244
+ [2025-03-07 11:47:33,245::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
245
+ 0 0.9837 0.997357 0.9811 NaN
246
+ [2025-03-07 11:48:51,511::BartForCausalLM::INFO] Converted 9716 molecules successfully.
247
+ [2025-03-07 11:49:16,816::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6759108841462417, 'SumBottleneck': 100.34454116463725, 'NumCircles': 1872}
248
+ [2025-03-07 11:49:16,861::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6759108841462417, 'SumBottleneck': 100.34454116463725, 'NumCircles': 1872}
249
+ [2025-03-07 11:49:16,861::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9837, 'Uniqueness': 0.9973569177594795, 'Validity * Uniqueness': 0.9811000000000001, 'IntDiv': 0.6759108841462417, 'SumBottleneck': 100.34454116463725, 'NumCircles': 1872}
250
+ [2025-03-07 12:39:51,405::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
251
+ [2025-03-07 12:39:54,604::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
252
+ 0 0.9814 0.995313 0.9768 NaN
253
+ [2025-03-07 12:41:10,112::BartForCausalLM::INFO] Converted 9705 molecules successfully.
254
+ [2025-03-07 12:41:36,677::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6752463156040405, 'SumBottleneck': 79.28270099440202, 'NumCircles': 1832}
255
+ [2025-03-07 12:41:36,714::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6752463156040405, 'SumBottleneck': 79.28270099440202, 'NumCircles': 1832}
256
+ [2025-03-07 12:41:36,715::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9814, 'Uniqueness': 0.9953128184226615, 'Validity * Uniqueness': 0.9768, 'IntDiv': 0.6752463156040405, 'SumBottleneck': 79.28270099440202, 'NumCircles': 1832}
257
+ [2025-03-07 13:32:13,917::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
258
+ [2025-03-07 13:32:17,582::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
259
+ 0 0.9827 0.997151 0.9799 NaN
260
+ [2025-03-07 13:33:12,803::BartForCausalLM::INFO] Converted 9738 molecules successfully.
261
+ [2025-03-07 13:33:39,441::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.675560116307528, 'SumBottleneck': 71.19473512477576, 'NumCircles': 1858}
262
+ [2025-03-07 13:33:39,479::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.675560116307528, 'SumBottleneck': 71.19473512477576, 'NumCircles': 1858}
263
+ [2025-03-07 13:33:39,479::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9827, 'Uniqueness': 0.9971507072351684, 'Validity * Uniqueness': 0.9799, 'IntDiv': 0.675560116307528, 'SumBottleneck': 71.19473512477576, 'NumCircles': 1858}
264
+ [2025-03-07 14:24:14,225::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
265
+ [2025-03-07 14:24:17,669::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
266
+ 0 0.9847 0.996852 0.9816 NaN
267
+ [2025-03-07 14:25:30,767::BartForCausalLM::INFO] Converted 9773 molecules successfully.
268
+ [2025-03-07 14:25:54,250::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6763735787602316, 'SumBottleneck': 118.52647713183667, 'NumCircles': 1845}
269
+ [2025-03-07 14:25:54,287::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6763735787602316, 'SumBottleneck': 118.52647713183667, 'NumCircles': 1845}
270
+ [2025-03-07 14:25:54,288::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9847, 'Uniqueness': 0.9968518330455977, 'Validity * Uniqueness': 0.9816, 'IntDiv': 0.6763735787602316, 'SumBottleneck': 118.52647713183667, 'NumCircles': 1845}
271
+ [2025-03-07 15:16:38,207::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
272
+ [2025-03-07 15:16:41,549::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
273
+ 0 0.9812 0.996433 0.9777 NaN
274
+ [2025-03-07 15:18:04,655::BartForCausalLM::INFO] Converted 9724 molecules successfully.
275
+ [2025-03-07 15:18:33,591::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6764717757341718, 'SumBottleneck': 121.93734316157848, 'NumCircles': 1844}
276
+ [2025-03-07 15:18:33,639::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6764717757341718, 'SumBottleneck': 121.93734316157848, 'NumCircles': 1844}
277
+ [2025-03-07 15:18:33,640::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9812, 'Uniqueness': 0.9964329392580513, 'Validity * Uniqueness': 0.9776999999999999, 'IntDiv': 0.6764717757341718, 'SumBottleneck': 121.93734316157848, 'NumCircles': 1844}
278
+ [2025-03-07 16:09:13,503::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
279
+ [2025-03-07 16:09:16,723::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
280
+ 0 0.9848 0.996649 0.9815 NaN
281
+ [2025-03-07 16:10:07,082::BartForCausalLM::INFO] Converted 9747 molecules successfully.
282
+ [2025-03-07 16:10:31,635::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6761179369024302, 'SumBottleneck': 73.73124528243243, 'NumCircles': 1853}
283
+ [2025-03-07 16:10:31,665::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6761179369024302, 'SumBottleneck': 73.73124528243243, 'NumCircles': 1853}
284
+ [2025-03-07 16:10:31,666::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9848, 'Uniqueness': 0.9966490658001624, 'Validity * Uniqueness': 0.9814999999999999, 'IntDiv': 0.6761179369024302, 'SumBottleneck': 73.73124528243243, 'NumCircles': 1853}
285
+ [2025-03-07 17:00:45,878::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
286
+ [2025-03-07 17:00:49,132::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
287
+ 0 0.9852 0.997665 0.9829 NaN
288
+ [2025-03-07 17:01:36,025::BartForCausalLM::INFO] Converted 9794 molecules successfully.
289
+ [2025-03-07 17:02:03,050::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6741635491429127, 'SumBottleneck': 81.78865202500032, 'NumCircles': 1775}
290
+ [2025-03-07 17:02:03,091::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6741635491429127, 'SumBottleneck': 81.78865202500032, 'NumCircles': 1775}
291
+ [2025-03-07 17:02:03,092::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9852, 'Uniqueness': 0.9976654486398701, 'Validity * Uniqueness': 0.9829, 'IntDiv': 0.6741635491429127, 'SumBottleneck': 81.78865202500032, 'NumCircles': 1775}
292
+ [2025-03-07 17:52:23,001::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
293
+ [2025-03-07 17:52:26,393::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
294
+ 0 0.9858 0.996247 0.9821 NaN
295
+ [2025-03-07 17:53:10,940::BartForCausalLM::INFO] Converted 9759 molecules successfully.
296
+ [2025-03-07 17:53:36,177::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6743061801907743, 'SumBottleneck': 139.18799649352331, 'NumCircles': 1804}
297
+ [2025-03-07 17:53:36,222::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6743061801907743, 'SumBottleneck': 139.18799649352331, 'NumCircles': 1804}
298
+ [2025-03-07 17:53:36,223::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9858, 'Uniqueness': 0.9962467031852302, 'Validity * Uniqueness': 0.9821, 'IntDiv': 0.6743061801907743, 'SumBottleneck': 139.18799649352331, 'NumCircles': 1804}
299
+ [2025-03-07 18:44:15,309::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
300
+ [2025-03-07 18:44:19,335::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
301
+ 0 0.9861 0.997566 0.9837 NaN
302
+ [2025-03-07 18:45:18,548::BartForCausalLM::INFO] Converted 9766 molecules successfully.
303
+ [2025-03-07 18:45:46,235::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6759120235585525, 'SumBottleneck': 125.15657362646701, 'NumCircles': 1816}
304
+ [2025-03-07 18:45:46,282::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6759120235585525, 'SumBottleneck': 125.15657362646701, 'NumCircles': 1816}
305
+ [2025-03-07 18:45:46,283::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9861, 'Uniqueness': 0.9975661697596593, 'Validity * Uniqueness': 0.9837, 'IntDiv': 0.6759120235585525, 'SumBottleneck': 125.15657362646701, 'NumCircles': 1816}
306
+ [2025-03-07 19:36:07,588::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
307
+ [2025-03-07 19:36:10,839::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
308
+ 0 0.984 0.99502 0.9791 NaN
309
+ [2025-03-07 19:37:07,907::BartForCausalLM::INFO] Converted 9741 molecules successfully.
310
+ [2025-03-07 19:37:33,513::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6759186923725939, 'SumBottleneck': 137.85493109307512, 'NumCircles': 1861}
311
+ [2025-03-07 19:37:33,565::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6759186923725939, 'SumBottleneck': 137.85493109307512, 'NumCircles': 1861}
312
+ [2025-03-07 19:37:33,566::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.984, 'Uniqueness': 0.995020325203252, 'Validity * Uniqueness': 0.9791, 'IntDiv': 0.6759186923725939, 'SumBottleneck': 137.85493109307512, 'NumCircles': 1861}
313
+ [2025-03-07 20:28:06,959::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
314
+ [2025-03-07 20:28:10,336::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
315
+ 0 0.9857 0.997261 0.983 NaN
316
+ [2025-03-07 20:29:12,949::BartForCausalLM::INFO] Converted 9764 molecules successfully.
317
+ [2025-03-07 20:29:38,398::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6749105449313759, 'SumBottleneck': 126.75180840114035, 'NumCircles': 1842}
318
+ [2025-03-07 20:29:38,435::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6749105449313759, 'SumBottleneck': 126.75180840114035, 'NumCircles': 1842}
319
+ [2025-03-07 20:29:38,436::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9857, 'Uniqueness': 0.9972608298670995, 'Validity * Uniqueness': 0.983, 'IntDiv': 0.6749105449313759, 'SumBottleneck': 126.75180840114035, 'NumCircles': 1842}
320
+ [2025-03-07 21:20:11,374::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
321
+ [2025-03-07 21:20:14,712::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
322
+ 0 0.9867 0.996757 0.9835 NaN
323
+ [2025-03-07 21:20:58,697::BartForCausalLM::INFO] Converted 9789 molecules successfully.
324
+ [2025-03-07 21:21:25,634::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.674912022821093, 'SumBottleneck': 140.5363179417604, 'NumCircles': 1802}
325
+ [2025-03-07 21:21:25,682::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.674912022821093, 'SumBottleneck': 140.5363179417604, 'NumCircles': 1802}
326
+ [2025-03-07 21:21:25,683::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9867, 'Uniqueness': 0.9967568663220837, 'Validity * Uniqueness': 0.9835, 'IntDiv': 0.674912022821093, 'SumBottleneck': 140.5363179417604, 'NumCircles': 1802}
327
+ [2025-03-07 22:11:58,371::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
328
+ [2025-03-07 22:12:02,436::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
329
+ 0 0.9834 0.997254 0.9807 NaN
330
+ [2025-03-07 22:12:47,798::BartForCausalLM::INFO] Converted 9750 molecules successfully.
331
+ [2025-03-07 22:13:14,106::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6756239678011141, 'SumBottleneck': 142.6990589824803, 'NumCircles': 1807}
332
+ [2025-03-07 22:13:14,133::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6756239678011141, 'SumBottleneck': 142.6990589824803, 'NumCircles': 1807}
333
+ [2025-03-07 22:13:14,134::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9834, 'Uniqueness': 0.9972544234289201, 'Validity * Uniqueness': 0.9807000000000001, 'IntDiv': 0.6756239678011141, 'SumBottleneck': 142.6990589824803, 'NumCircles': 1807}
334
+ [2025-03-07 23:03:49,369::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
335
+ [2025-03-07 23:03:52,655::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
336
+ 0 0.9887 0.996966 0.9857 NaN
337
+ [2025-03-07 23:04:38,097::BartForCausalLM::INFO] Converted 9810 molecules successfully.
338
+ [2025-03-07 23:05:05,429::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6750459808367719, 'SumBottleneck': 146.96603321450658, 'NumCircles': 1792}
339
+ [2025-03-07 23:05:05,475::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6750459808367719, 'SumBottleneck': 146.96603321450658, 'NumCircles': 1792}
340
+ [2025-03-07 23:05:05,476::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9887, 'Uniqueness': 0.9969657125518357, 'Validity * Uniqueness': 0.9857, 'IntDiv': 0.6750459808367719, 'SumBottleneck': 146.96603321450658, 'NumCircles': 1792}
341
+ [2025-03-07 23:55:34,923::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
342
+ [2025-03-07 23:55:38,442::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
343
+ 0 0.9836 0.996442 0.9801 NaN
344
+ [2025-03-07 23:56:30,785::BartForCausalLM::INFO] Converted 9755 molecules successfully.
345
+ [2025-03-07 23:56:55,397::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6756696524310755, 'SumBottleneck': 120.41085710404147, 'NumCircles': 1839}
346
+ [2025-03-07 23:56:55,448::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6756696524310755, 'SumBottleneck': 120.41085710404147, 'NumCircles': 1839}
347
+ [2025-03-07 23:56:55,449::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9836, 'Uniqueness': 0.9964416429442863, 'Validity * Uniqueness': 0.9801, 'IntDiv': 0.6756696524310755, 'SumBottleneck': 120.41085710404147, 'NumCircles': 1839}
348
+ [2025-03-08 00:47:27,420::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
349
+ [2025-03-08 00:47:31,265::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
350
+ 0 0.9875 0.996962 0.9845 NaN
351
+ [2025-03-08 00:48:17,647::BartForCausalLM::INFO] Converted 9791 molecules successfully.
352
+ [2025-03-08 00:48:43,617::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6757013532630584, 'SumBottleneck': 45.481233858868606, 'NumCircles': 1789}
353
+ [2025-03-08 00:48:43,661::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6757013532630584, 'SumBottleneck': 45.481233858868606, 'NumCircles': 1789}
354
+ [2025-03-08 00:48:43,661::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9875, 'Uniqueness': 0.9969620253164557, 'Validity * Uniqueness': 0.9845, 'IntDiv': 0.6757013532630584, 'SumBottleneck': 45.481233858868606, 'NumCircles': 1789}
355
+ [2025-03-08 01:39:17,575::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
356
+ [2025-03-08 01:39:20,828::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
357
+ 0 0.9879 0.995546 0.9835 NaN
358
+ [2025-03-08 01:40:04,338::BartForCausalLM::INFO] Converted 9815 molecules successfully.
359
+ [2025-03-08 01:40:29,670::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6734784812915939, 'SumBottleneck': 91.7177517297487, 'NumCircles': 1726}
360
+ [2025-03-08 01:40:29,704::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6734784812915939, 'SumBottleneck': 91.7177517297487, 'NumCircles': 1726}
361
+ [2025-03-08 01:40:29,705::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9879, 'Uniqueness': 0.9955461079056585, 'Validity * Uniqueness': 0.9834999999999999, 'IntDiv': 0.6734784812915939, 'SumBottleneck': 91.7177517297487, 'NumCircles': 1726}
362
+ [2025-03-08 02:30:58,017::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
363
+ [2025-03-08 02:31:01,646::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
364
+ 0 0.9865 0.997973 0.9845 NaN
365
+ [2025-03-08 02:32:00,409::BartForCausalLM::INFO] Converted 9776 molecules successfully.
366
+ [2025-03-08 02:32:24,417::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6751319376924494, 'SumBottleneck': 109.13830615669166, 'NumCircles': 1830}
367
+ [2025-03-08 02:32:24,442::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6751319376924494, 'SumBottleneck': 109.13830615669166, 'NumCircles': 1830}
368
+ [2025-03-08 02:32:24,443::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9865, 'Uniqueness': 0.9979726305119108, 'Validity * Uniqueness': 0.9845, 'IntDiv': 0.6751319376924494, 'SumBottleneck': 109.13830615669166, 'NumCircles': 1830}
369
+ [2025-03-08 03:22:55,770::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
370
+ [2025-03-08 03:22:59,133::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
371
+ 0 0.9887 0.996763 0.9855 NaN
372
+ [2025-03-08 03:24:06,441::BartForCausalLM::INFO] Converted 9810 molecules successfully.
373
+ [2025-03-08 03:24:35,630::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6749806935758513, 'SumBottleneck': 17.118232449928158, 'NumCircles': 1832}
374
+ [2025-03-08 03:24:35,692::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6749806935758513, 'SumBottleneck': 17.118232449928158, 'NumCircles': 1832}
375
+ [2025-03-08 03:24:35,693::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9887, 'Uniqueness': 0.9967634267219582, 'Validity * Uniqueness': 0.9855, 'IntDiv': 0.6749806935758513, 'SumBottleneck': 17.118232449928158, 'NumCircles': 1832}
376
+ [2025-03-08 04:15:08,229::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
377
+ [2025-03-08 04:15:11,478::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
378
+ 0 0.9896 0.996059 0.9857 NaN
379
+ [2025-03-08 04:15:57,105::BartForCausalLM::INFO] Converted 9813 molecules successfully.
380
+ [2025-03-08 04:16:22,654::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6738869845251874, 'SumBottleneck': 108.57887880376416, 'NumCircles': 1752}
381
+ [2025-03-08 04:16:22,687::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6738869845251874, 'SumBottleneck': 108.57887880376416, 'NumCircles': 1752}
382
+ [2025-03-08 04:16:22,688::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9896, 'Uniqueness': 0.9960590137429264, 'Validity * Uniqueness': 0.9857, 'IntDiv': 0.6738869845251874, 'SumBottleneck': 108.57887880376416, 'NumCircles': 1752}
383
+ [2025-03-08 05:06:47,657::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
384
+ [2025-03-08 05:06:51,218::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
385
+ 0 0.9896 0.996665 0.9863 NaN
386
+ [2025-03-08 05:07:38,736::BartForCausalLM::INFO] Converted 9831 molecules successfully.
387
+ [2025-03-08 05:08:03,028::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6756204959571669, 'SumBottleneck': 67.2682450513192, 'NumCircles': 1770}
388
+ [2025-03-08 05:08:03,067::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6756204959571669, 'SumBottleneck': 67.2682450513192, 'NumCircles': 1770}
389
+ [2025-03-08 05:08:03,068::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9896, 'Uniqueness': 0.9966653193209377, 'Validity * Uniqueness': 0.9863, 'IntDiv': 0.6756204959571669, 'SumBottleneck': 67.2682450513192, 'NumCircles': 1770}
390
+ [2025-03-08 05:58:33,284::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
391
+ [2025-03-08 05:58:37,051::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
392
+ 0 0.9889 0.995955 0.9849 NaN
393
+ [2025-03-08 05:59:30,963::BartForCausalLM::INFO] Converted 9831 molecules successfully.
394
+ [2025-03-08 05:59:57,719::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6757105462165724, 'SumBottleneck': 113.6150694080732, 'NumCircles': 1819}
395
+ [2025-03-08 05:59:57,762::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6757105462165724, 'SumBottleneck': 113.6150694080732, 'NumCircles': 1819}
396
+ [2025-03-08 05:59:57,763::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9889, 'Uniqueness': 0.9959551016280715, 'Validity * Uniqueness': 0.9849, 'IntDiv': 0.6757105462165724, 'SumBottleneck': 113.6150694080732, 'NumCircles': 1819}
397
+ [2025-03-08 06:50:36,801::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
398
+ [2025-03-08 06:50:40,703::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
399
+ 0 0.9903 0.996567 0.9869 NaN
400
+ [2025-03-08 06:51:33,666::BartForCausalLM::INFO] Converted 9838 molecules successfully.
401
+ [2025-03-08 06:51:59,718::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6745818341458489, 'SumBottleneck': 84.59764215725035, 'NumCircles': 1768}
402
+ [2025-03-08 06:51:59,763::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6745818341458489, 'SumBottleneck': 84.59764215725035, 'NumCircles': 1768}
403
+ [2025-03-08 06:51:59,764::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9903, 'Uniqueness': 0.996566696960517, 'Validity * Uniqueness': 0.9869, 'IntDiv': 0.6745818341458489, 'SumBottleneck': 84.59764215725035, 'NumCircles': 1768}
404
+ [2025-03-08 07:42:20,217::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
405
+ [2025-03-08 07:42:23,369::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
406
+ 0 0.9894 0.995351 0.9848 NaN
407
+ [2025-03-08 07:43:44,284::BartForCausalLM::INFO] Converted 9821 molecules successfully.
408
+ [2025-03-08 07:44:09,926::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.676621520181506, 'SumBottleneck': 79.85021597060303, 'NumCircles': 1821}
409
+ [2025-03-08 07:44:09,968::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.676621520181506, 'SumBottleneck': 79.85021597060303, 'NumCircles': 1821}
410
+ [2025-03-08 07:44:09,969::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9894, 'Uniqueness': 0.9953507176066303, 'Validity * Uniqueness': 0.9848, 'IntDiv': 0.676621520181506, 'SumBottleneck': 79.85021597060303, 'NumCircles': 1821}
411
+ [2025-03-08 08:34:39,001::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
412
+ [2025-03-08 08:34:42,336::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
413
+ 0 0.9889 0.997067 0.986 NaN
414
+ [2025-03-08 08:35:23,549::BartForCausalLM::INFO] Converted 9818 molecules successfully.
415
+ [2025-03-08 08:35:51,881::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6731756155207695, 'SumBottleneck': 152.58847233456203, 'NumCircles': 1726}
416
+ [2025-03-08 08:35:51,929::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6731756155207695, 'SumBottleneck': 152.58847233456203, 'NumCircles': 1726}
417
+ [2025-03-08 08:35:51,930::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9889, 'Uniqueness': 0.9970674486803519, 'Validity * Uniqueness': 0.986, 'IntDiv': 0.6731756155207695, 'SumBottleneck': 152.58847233456203, 'NumCircles': 1726}
418
+ [2025-03-08 09:26:15,506::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
419
+ [2025-03-08 09:26:18,812::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
420
+ 0 0.9917 0.996572 0.9883 NaN
421
+ [2025-03-08 09:27:20,735::BartForCausalLM::INFO] Converted 9838 molecules successfully.
422
+ [2025-03-08 09:27:46,758::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6739275077017487, 'SumBottleneck': 126.31492071434228, 'NumCircles': 1752}
423
+ [2025-03-08 09:27:46,810::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6739275077017487, 'SumBottleneck': 126.31492071434228, 'NumCircles': 1752}
424
+ [2025-03-08 09:27:46,811::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9917, 'Uniqueness': 0.9965715438136533, 'Validity * Uniqueness': 0.9883000000000001, 'IntDiv': 0.6739275077017487, 'SumBottleneck': 126.31492071434228, 'NumCircles': 1752}
425
+ [2025-03-08 10:18:06,928::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
426
+ [2025-03-08 10:18:10,195::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
427
+ 0 0.9876 0.995849 0.9835 NaN
428
+ [2025-03-08 10:19:36,622::BartForCausalLM::INFO] Converted 9804 molecules successfully.
429
+ [2025-03-08 10:20:01,637::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6752212485493365, 'SumBottleneck': 78.5171148754626, 'NumCircles': 1803}
430
+ [2025-03-08 10:20:01,670::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6752212485493365, 'SumBottleneck': 78.5171148754626, 'NumCircles': 1803}
431
+ [2025-03-08 10:20:01,671::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9876, 'Uniqueness': 0.9958485216686918, 'Validity * Uniqueness': 0.9835, 'IntDiv': 0.6752212485493365, 'SumBottleneck': 78.5171148754626, 'NumCircles': 1803}
432
+ [2025-03-08 11:10:11,592::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
433
+ [2025-03-08 11:10:15,043::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
434
+ 0 0.9916 0.994958 0.9866 NaN
435
+ [2025-03-08 11:11:02,710::BartForCausalLM::INFO] Converted 9866 molecules successfully.
436
+ [2025-03-08 11:11:27,323::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.674696138225682, 'SumBottleneck': 163.57836676900493, 'NumCircles': 1738}
437
+ [2025-03-08 11:11:27,367::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.674696138225682, 'SumBottleneck': 163.57836676900493, 'NumCircles': 1738}
438
+ [2025-03-08 11:11:27,368::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9916, 'Uniqueness': 0.9949576442113756, 'Validity * Uniqueness': 0.9866, 'IntDiv': 0.674696138225682, 'SumBottleneck': 163.57836676900493, 'NumCircles': 1738}
439
+ [2025-03-08 12:01:59,620::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
440
+ [2025-03-08 12:02:02,929::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
441
+ 0 0.9882 0.996559 0.9848 NaN
442
+ [2025-03-08 12:02:41,434::BartForCausalLM::INFO] Converted 9813 molecules successfully.
443
+ [2025-03-08 12:03:08,106::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6754511590058381, 'SumBottleneck': 112.71250499298053, 'NumCircles': 1801}
444
+ [2025-03-08 12:03:08,151::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6754511590058381, 'SumBottleneck': 112.71250499298053, 'NumCircles': 1801}
445
+ [2025-03-08 12:03:08,152::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9882, 'Uniqueness': 0.9965594009309856, 'Validity * Uniqueness': 0.9847999999999999, 'IntDiv': 0.6754511590058381, 'SumBottleneck': 112.71250499298053, 'NumCircles': 1801}
446
+ [2025-03-08 12:53:28,959::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
447
+ [2025-03-08 12:53:32,707::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
448
+ 0 0.9901 0.99596 0.9861 NaN
449
+ [2025-03-08 12:54:17,279::BartForCausalLM::INFO] Converted 9831 molecules successfully.
450
+ [2025-03-08 12:54:41,990::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6753807574168076, 'SumBottleneck': 130.98107444634587, 'NumCircles': 1759}
451
+ [2025-03-08 12:54:42,021::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6753807574168076, 'SumBottleneck': 130.98107444634587, 'NumCircles': 1759}
452
+ [2025-03-08 12:54:42,022::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9901, 'Uniqueness': 0.995960004039996, 'Validity * Uniqueness': 0.9861, 'IntDiv': 0.6753807574168076, 'SumBottleneck': 130.98107444634587, 'NumCircles': 1759}
453
+ [2025-03-08 13:45:04,399::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
454
+ [2025-03-08 13:45:08,099::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
455
+ 0 0.9913 0.997276 0.9886 NaN
456
+ [2025-03-08 13:45:59,566::BartForCausalLM::INFO] Converted 9826 molecules successfully.
457
+ [2025-03-08 13:46:25,217::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6751810883115703, 'SumBottleneck': 127.51099242035768, 'NumCircles': 1831}
458
+ [2025-03-08 13:46:25,270::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6751810883115703, 'SumBottleneck': 127.51099242035768, 'NumCircles': 1831}
459
+ [2025-03-08 13:46:25,271::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9913, 'Uniqueness': 0.9972763038434379, 'Validity * Uniqueness': 0.9885999999999999, 'IntDiv': 0.6751810883115703, 'SumBottleneck': 127.51099242035768, 'NumCircles': 1831}
460
+ [2025-03-08 14:36:52,934::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
461
+ [2025-03-08 14:36:56,208::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
462
+ 0 0.9911 0.996771 0.9879 NaN
463
+ [2025-03-08 14:37:41,393::BartForCausalLM::INFO] Converted 9834 molecules successfully.
464
+ [2025-03-08 14:38:05,640::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6755930850853908, 'SumBottleneck': 77.88659800028454, 'NumCircles': 1790}
465
+ [2025-03-08 14:38:05,679::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6755930850853908, 'SumBottleneck': 77.88659800028454, 'NumCircles': 1790}
466
+ [2025-03-08 14:38:05,680::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9911, 'Uniqueness': 0.9967712642518414, 'Validity * Uniqueness': 0.9879, 'IntDiv': 0.6755930850853908, 'SumBottleneck': 77.88659800028454, 'NumCircles': 1790}
467
+ [2025-03-08 15:28:46,659::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
468
+ [2025-03-08 15:28:50,352::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
469
+ 0 0.9916 0.996773 0.9884 NaN
470
+ [2025-03-08 15:29:32,373::BartForCausalLM::INFO] Converted 9845 molecules successfully.
471
+ [2025-03-08 15:29:58,486::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6741110615181577, 'SumBottleneck': 155.5064008940473, 'NumCircles': 1800}
472
+ [2025-03-08 15:29:58,531::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6741110615181577, 'SumBottleneck': 155.5064008940473, 'NumCircles': 1800}
473
+ [2025-03-08 15:29:58,532::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9916, 'Uniqueness': 0.9967728922952803, 'Validity * Uniqueness': 0.9884000000000001, 'IntDiv': 0.6741110615181577, 'SumBottleneck': 155.5064008940473, 'NumCircles': 1800}
474
+ [2025-03-08 16:20:57,169::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
475
+ [2025-03-08 16:21:00,955::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
476
+ 0 0.9926 0.99728 0.9899 NaN
477
+ [2025-03-08 16:22:34,212::BartForCausalLM::INFO] Converted 9861 molecules successfully.
478
+ [2025-03-08 16:23:00,534::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6761449903097957, 'SumBottleneck': 119.13335492781925, 'NumCircles': 1761}
479
+ [2025-03-08 16:23:00,574::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6761449903097957, 'SumBottleneck': 119.13335492781925, 'NumCircles': 1761}
480
+ [2025-03-08 16:23:00,575::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9926, 'Uniqueness': 0.9972798710457385, 'Validity * Uniqueness': 0.9899, 'IntDiv': 0.6761449903097957, 'SumBottleneck': 119.13335492781925, 'NumCircles': 1761}
481
+ [2025-03-08 17:13:45,048::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
482
+ [2025-03-08 17:13:49,223::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
483
+ 0 0.9915 0.995966 0.9875 NaN
484
+ [2025-03-08 17:14:36,074::BartForCausalLM::INFO] Converted 9862 molecules successfully.
485
+ [2025-03-08 17:15:01,664::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6748534275726854, 'SumBottleneck': 135.17737490671658, 'NumCircles': 1787}
486
+ [2025-03-08 17:15:01,714::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6748534275726854, 'SumBottleneck': 135.17737490671658, 'NumCircles': 1787}
487
+ [2025-03-08 17:15:01,716::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9915, 'Uniqueness': 0.9959657085224407, 'Validity * Uniqueness': 0.9875, 'IntDiv': 0.6748534275726854, 'SumBottleneck': 135.17737490671658, 'NumCircles': 1787}
488
+ [2025-03-08 18:05:49,264::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
489
+ [2025-03-08 18:05:52,847::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
490
+ 0 0.9925 0.996977 0.9895 NaN
491
+ [2025-03-08 18:06:43,015::BartForCausalLM::INFO] Converted 9864 molecules successfully.
492
+ [2025-03-08 18:07:11,129::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6739097645577435, 'SumBottleneck': 144.95315783098079, 'NumCircles': 1758}
493
+ [2025-03-08 18:07:11,200::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6739097645577435, 'SumBottleneck': 144.95315783098079, 'NumCircles': 1758}
494
+ [2025-03-08 18:07:11,201::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9925, 'Uniqueness': 0.996977329974811, 'Validity * Uniqueness': 0.9895, 'IntDiv': 0.6739097645577435, 'SumBottleneck': 144.95315783098079, 'NumCircles': 1758}
495
+ [2025-03-08 18:57:50,109::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
496
+ [2025-03-08 18:57:53,406::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
497
+ 0 0.9919 0.996572 0.9885 NaN
498
+ [2025-03-08 18:58:36,488::BartForCausalLM::INFO] Converted 9855 molecules successfully.
499
+ [2025-03-08 18:59:02,254::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6749100957630083, 'SumBottleneck': 109.23747269515661, 'NumCircles': 1780}
500
+ [2025-03-08 18:59:02,288::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6749100957630083, 'SumBottleneck': 109.23747269515661, 'NumCircles': 1780}
501
+ [2025-03-08 18:59:02,289::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9919, 'Uniqueness': 0.9965722351043452, 'Validity * Uniqueness': 0.9885, 'IntDiv': 0.6749100957630083, 'SumBottleneck': 109.23747269515661, 'NumCircles': 1780}
502
+ [2025-03-08 19:49:51,037::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
503
+ [2025-03-08 19:49:54,426::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
504
+ 0 0.9931 0.996274 0.9894 NaN
505
+ [2025-03-08 19:50:58,007::BartForCausalLM::INFO] Converted 9874 molecules successfully.
506
+ [2025-03-08 19:51:27,293::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6743624098031198, 'SumBottleneck': 127.90042938947337, 'NumCircles': 1775}
507
+ [2025-03-08 19:51:27,364::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6743624098031198, 'SumBottleneck': 127.90042938947337, 'NumCircles': 1775}
508
+ [2025-03-08 19:51:27,365::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9931, 'Uniqueness': 0.9962742926190716, 'Validity * Uniqueness': 0.9894000000000001, 'IntDiv': 0.6743624098031198, 'SumBottleneck': 127.90042938947337, 'NumCircles': 1775}
509
+ [2025-03-08 20:42:24,093::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
510
+ [2025-03-08 20:42:27,599::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
511
+ 0 0.992 0.996673 0.9887 NaN
512
+ [2025-03-08 20:43:30,856::BartForCausalLM::INFO] Converted 9870 molecules successfully.
513
+ [2025-03-08 20:43:55,800::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6741163537146588, 'SumBottleneck': 150.2489885907216, 'NumCircles': 1701}
514
+ [2025-03-08 20:43:55,850::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6741163537146588, 'SumBottleneck': 150.2489885907216, 'NumCircles': 1701}
515
+ [2025-03-08 20:43:55,851::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.992, 'Uniqueness': 0.9966733870967742, 'Validity * Uniqueness': 0.9887, 'IntDiv': 0.6741163537146588, 'SumBottleneck': 150.2489885907216, 'NumCircles': 1701}
516
+ [2025-03-08 21:34:20,475::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
517
+ [2025-03-08 21:34:24,269::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
518
+ 0 0.9904 0.997072 0.9875 NaN
519
+ [2025-03-08 21:35:50,871::BartForCausalLM::INFO] Converted 9842 molecules successfully.
520
+ [2025-03-08 21:36:15,086::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6750084951075839, 'SumBottleneck': 139.86178776750376, 'NumCircles': 1798}
521
+ [2025-03-08 21:36:15,133::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6750084951075839, 'SumBottleneck': 139.86178776750376, 'NumCircles': 1798}
522
+ [2025-03-08 21:36:15,134::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9904, 'Uniqueness': 0.9970718901453958, 'Validity * Uniqueness': 0.9874999999999999, 'IntDiv': 0.6750084951075839, 'SumBottleneck': 139.86178776750376, 'NumCircles': 1798}
523
+ [2025-03-08 22:26:14,379::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
524
+ [2025-03-08 22:26:17,713::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
525
+ 0 0.9923 0.996271 0.9886 NaN
526
+ [2025-03-08 22:26:56,943::BartForCausalLM::INFO] Converted 9860 molecules successfully.
527
+ [2025-03-08 22:27:24,334::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6746590747859997, 'SumBottleneck': 139.17067562169268, 'NumCircles': 1764}
528
+ [2025-03-08 22:27:24,380::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6746590747859997, 'SumBottleneck': 139.17067562169268, 'NumCircles': 1764}
529
+ [2025-03-08 22:27:24,381::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9923, 'Uniqueness': 0.9962712889247204, 'Validity * Uniqueness': 0.9886, 'IntDiv': 0.6746590747859997, 'SumBottleneck': 139.17067562169268, 'NumCircles': 1764}
530
+ [2025-03-08 23:17:21,106::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
531
+ [2025-03-08 23:17:24,784::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
532
+ 0 0.9929 0.996878 0.9898 NaN
533
+ [2025-03-08 23:18:26,708::BartForCausalLM::INFO] Converted 9864 molecules successfully.
534
+ [2025-03-08 23:18:51,319::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.67451930502557, 'SumBottleneck': 145.7855021611354, 'NumCircles': 1725}
535
+ [2025-03-08 23:18:51,369::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.67451930502557, 'SumBottleneck': 145.7855021611354, 'NumCircles': 1725}
536
+ [2025-03-08 23:18:51,370::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9929, 'Uniqueness': 0.996877832611542, 'Validity * Uniqueness': 0.9898, 'IntDiv': 0.67451930502557, 'SumBottleneck': 145.7855021611354, 'NumCircles': 1725}
537
+ [2025-03-09 00:08:44,987::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
538
+ [2025-03-09 00:08:48,379::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
539
+ 0 0.9911 0.995157 0.9863 NaN
540
+ [2025-03-09 00:09:34,893::BartForCausalLM::INFO] Converted 9846 molecules successfully.
541
+ [2025-03-09 00:09:59,128::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6750160438155828, 'SumBottleneck': 94.61704464637953, 'NumCircles': 1724}
542
+ [2025-03-09 00:09:59,191::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6750160438155828, 'SumBottleneck': 94.61704464637953, 'NumCircles': 1724}
543
+ [2025-03-09 00:09:59,192::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9911, 'Uniqueness': 0.9951568963777621, 'Validity * Uniqueness': 0.9863, 'IntDiv': 0.6750160438155828, 'SumBottleneck': 94.61704464637953, 'NumCircles': 1724}
544
+ [2025-03-09 00:59:52,897::BartForCausalLM::INFO] Generated 10000 SMILES strings for evaluation.
545
+ [2025-03-09 00:59:56,189::BartForCausalLM::INFO] Basic metrics computed: Validity Uniqueness Validity * Uniqueness Novelty
546
+ 0 0.9928 0.996273 0.9891 NaN
547
+ [2025-03-09 01:00:35,418::BartForCausalLM::INFO] Converted 9880 molecules successfully.
548
+ [2025-03-09 01:01:00,553::BartForCausalLM::INFO] Diversity metrics computed: {'IntDiv': 0.6742865488656113, 'SumBottleneck': 78.5456781809754, 'NumCircles': 1753}
549
+ [2025-03-09 01:01:00,626::BartForCausalLM::INFO] Diversity metrics: {'IntDiv': 0.6742865488656113, 'SumBottleneck': 78.5456781809754, 'NumCircles': 1753}
550
+ [2025-03-09 01:01:00,628::BartForCausalLM::INFO] Final evaluation metrics: {'Validity': 0.9928, 'Uniqueness': 0.996273166800967, 'Validity * Uniqueness': 0.9891000000000001, 'IntDiv': 0.6742865488656113, 'SumBottleneck': 78.5456781809754, 'NumCircles': 1753}
551
+ [2025-03-09 01:01:01,828::BartForCausalLM::INFO] Training complete.
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