{ "best_metric": 0.5903859773371105, "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-rand-smiles-train-0.5/checkpoint-80000", "epoch": 19.727756954034326, "eval_steps": 20000, "global_step": 100000, "is_hyper_param_search": false, "is_local_process_zero": true, "is_world_process_zero": true, "log_history": [ { "epoch": 0.9863878477017163, "grad_norm": 0.15742425620555878, "learning_rate": 5e-05, "loss": 0.1375, "step": 5000 }, { "epoch": 1.9727756954034326, "grad_norm": 0.07312214374542236, "learning_rate": 5e-05, "loss": 0.006, "step": 10000 }, { "epoch": 2.959163543105149, "grad_norm": 0.048714298754930496, "learning_rate": 5e-05, "loss": 0.0032, "step": 15000 }, { "epoch": 3.945551390806865, "grad_norm": 0.04141749069094658, "learning_rate": 5e-05, "loss": 0.0022, "step": 20000 }, { "epoch": 4.931939238508582, "grad_norm": 0.04711014777421951, "learning_rate": 5e-05, "loss": 0.0016, "step": 25000 }, { "epoch": 5.918327086210298, "grad_norm": 0.046736110001802444, "learning_rate": 5e-05, "loss": 0.0014, "step": 30000 }, { "epoch": 6.904714933912015, "grad_norm": 0.0477403923869133, "learning_rate": 5e-05, "loss": 0.0012, "step": 35000 }, { "epoch": 7.89110278161373, "grad_norm": 0.03815523907542229, "learning_rate": 5e-05, "loss": 0.0011, "step": 40000 }, { "epoch": 8.877490629315448, "grad_norm": 0.022646205499768257, "learning_rate": 5e-05, "loss": 0.0009, "step": 45000 }, { "epoch": 9.863878477017163, "grad_norm": 0.027662230655550957, "learning_rate": 5e-05, "loss": 0.0008, "step": 50000 }, { "epoch": 10.850266324718879, "grad_norm": 0.006470137741416693, "learning_rate": 5e-05, "loss": 0.0008, "step": 55000 }, { "epoch": 11.836654172420596, "grad_norm": 0.043929170817136765, "learning_rate": 5e-05, "loss": 0.0008, "step": 60000 }, { "epoch": 12.823042020122312, "grad_norm": 0.027352627366781235, "learning_rate": 5e-05, "loss": 0.0009, "step": 65000 }, { "epoch": 13.80942986782403, "grad_norm": 0.013403774239122868, "learning_rate": 5e-05, "loss": 0.0006, "step": 70000 }, { "epoch": 14.795817715525745, "grad_norm": 0.024653641507029533, "learning_rate": 5e-05, "loss": 0.0006, "step": 75000 }, { "epoch": 15.78220556322746, "grad_norm": 0.01882922276854515, "learning_rate": 5e-05, "loss": 0.0006, "step": 80000 }, { "epoch": 15.78220556322746, "eval_all_ligands_equal": 0.5903859773371105, "eval_e3_equal": 0.8249822946175638, "eval_e3_graph_edit_distance": Infinity, "eval_e3_graph_edit_distance_norm": Infinity, "eval_e3_has_attachment_point(s)": 0.9796388101983002, "eval_e3_heavy_atoms_difference": 0.7439801699716714, "eval_e3_heavy_atoms_difference_norm": 0.02207718155625103, "eval_e3_tanimoto_similarity": 0.0, "eval_e3_valid": 0.9796388101983002, "eval_has_all_attachment_points": 0.9878718130311614, "eval_has_three_substructures": 0.9993803116147308, "eval_heavy_atoms_difference": 5.907046742209632, "eval_heavy_atoms_difference_norm": 0.07815233287632471, "eval_linker_equal": 0.8371104815864022, "eval_linker_graph_edit_distance": Infinity, "eval_linker_graph_edit_distance_norm": Infinity, "eval_linker_has_attachment_point(s)": 0.9952195467422096, "eval_linker_heavy_atoms_difference": 0.1988314447592068, "eval_linker_heavy_atoms_difference_norm": -0.001430759237988029, "eval_linker_tanimoto_similarity": 0.0, "eval_linker_valid": 0.9952195467422096, "eval_loss": 0.3654560148715973, "eval_num_fragments": 2.9995573654390935, "eval_poi_equal": 0.785056657223796, "eval_poi_graph_edit_distance": Infinity, "eval_poi_graph_edit_distance_norm": Infinity, "eval_poi_has_attachment_point(s)": 0.9528151558073654, "eval_poi_heavy_atoms_difference": 1.4796388101983002, "eval_poi_heavy_atoms_difference_norm": 0.04765018378193289, "eval_poi_tanimoto_similarity": 0.0, "eval_poi_valid": 0.9528151558073654, "eval_reassembly": 0.5977337110481586, "eval_reassembly_nostereo": 0.6278328611898017, "eval_runtime": 2302.0693, "eval_samples_per_second": 4.907, "eval_steps_per_second": 0.077, "eval_tanimoto_similarity": 0.0, "eval_valid": 0.9314801699716714, "step": 80000 }, { "epoch": 16.768593410929178, "grad_norm": 0.022847451269626617, "learning_rate": 5e-05, "loss": 0.0007, "step": 85000 }, { "epoch": 17.754981258630895, "grad_norm": 0.033651381731033325, "learning_rate": 5e-05, "loss": 0.0006, "step": 90000 }, { "epoch": 18.74136910633261, "grad_norm": 0.024292051792144775, "learning_rate": 5e-05, "loss": 0.0006, "step": 95000 }, { "epoch": 19.727756954034326, "grad_norm": 0.004241003189235926, "learning_rate": 5e-05, "loss": 0.0006, "step": 100000 }, { "epoch": 19.727756954034326, "eval_all_ligands_equal": 0.5898548158640227, "eval_e3_equal": 0.8240084985835694, "eval_e3_graph_edit_distance": Infinity, "eval_e3_graph_edit_distance_norm": Infinity, "eval_e3_has_attachment_point(s)": 0.9944228045325779, "eval_e3_heavy_atoms_difference": 0.27372521246458925, "eval_e3_heavy_atoms_difference_norm": 0.0036769380650762532, "eval_e3_tanimoto_similarity": 0.0, "eval_e3_valid": 0.9944228045325779, "eval_has_all_attachment_points": 0.9938031161473088, "eval_has_three_substructures": 0.9995573654390935, "eval_heavy_atoms_difference": 4.7685021246458925, "eval_heavy_atoms_difference_norm": 0.06335830861107998, "eval_linker_equal": 0.8472025495750708, "eval_linker_graph_edit_distance": 2.301699716713881e+61, "eval_linker_graph_edit_distance_norm": Infinity, "eval_linker_has_attachment_point(s)": 0.9976983002832861, "eval_linker_heavy_atoms_difference": 0.28833215297450426, "eval_linker_heavy_atoms_difference_norm": 0.006717170809646121, "eval_linker_tanimoto_similarity": 0.0, "eval_linker_valid": 0.9976983002832861, "eval_loss": 0.37508517503738403, "eval_num_fragments": 3.000265580736544, "eval_poi_equal": 0.7889518413597734, "eval_poi_graph_edit_distance": Infinity, "eval_poi_graph_edit_distance_norm": Infinity, "eval_poi_has_attachment_point(s)": 0.9510446175637394, "eval_poi_heavy_atoms_difference": 1.3950070821529745, "eval_poi_heavy_atoms_difference_norm": 0.04189900380544714, "eval_poi_tanimoto_similarity": 0.0, "eval_poi_valid": 0.9510446175637394, "eval_reassembly": 0.5970254957507082, "eval_reassembly_nostereo": 0.632878895184136, "eval_runtime": 2321.0747, "eval_samples_per_second": 4.867, "eval_steps_per_second": 0.076, "eval_tanimoto_similarity": 0.0, "eval_valid": 0.9450247875354107, "step": 100000 } ], "logging_steps": 5000, "max_steps": 100000, "num_input_tokens_seen": 0, "num_train_epochs": 20, "save_steps": 20000, "stateful_callbacks": { "TrainerControl": { "args": { "should_epoch_stop": false, "should_evaluate": false, "should_log": false, "should_save": true, "should_training_stop": true }, "attributes": {} } }, "total_flos": 8.66661730740066e+17, "train_batch_size": 128, "trial_name": null, "trial_params": null }