diff --git a/.gitignore b/.gitignore index 1e0728c..983550d 100644 --- a/.gitignore +++ b/.gitignore @@ -1,5 +1,6 @@ +Reservoir RayLogs __pycache__ *pyc *egg-info -.DS_Store \ No newline at end of file +.DS_Store diff --git a/README.md b/README.md index d42df10..08b00c0 100644 --- a/README.md +++ b/README.md @@ -1,23 +1,40 @@ -# RECOVER: sequential model optimization platform for combination drug repurposing identifies novel synergistic compounds *in vitro* +# Machine Learning Driven Candidate Compound Generation for Drug Repurposing +Based on RECOVER: sequential model optimization platform for combination drug repurposing identifies novel synergistic compounds *in vitro* [![DOI](https://zenodo.org/badge/320327566.svg)](https://zenodo.org/badge/latestdoi/320327566) -RECOVER is a platform that can guide wet lab experiments to quickly discover synergistic drug combinations active -against a cancer cell line, requiring substantially less screening than an exhaustive evaluation -([preprint](https://arxiv.org/abs/2202.04202)). +This repository is an implementation of RECOVER, a platform that can guide wet lab experiments to quickly discover synergistic drug combinations, +([preprint](https://arxiv.org/abs/2202.04202)), howerver instead of using an ensemble model to get Synergy predictions with uncertainty, we used multiple realization of a Bayesian Neural Network model. +Since the weights are drawn from a distribution, they differ for every run of a trained model and hence give different results. The goal was to get a more precise uncertainty and achieve i quicker since the model doesn't have to be trained multiple times. +
+ Overview +
-![Overview](docs/images/overview.png "Overview") -## Environment setup +## Weighted Uncertainty in Bayesian Neural Networks +Incorporating weighted uncertainty into Bayesian Neural Networks (BNNs) enhances their predictive capabilities, allowing for a more nuanced understanding of model confidence. Inspired by the research outlined in the article, the implementation focused on introducing weighted uncertainty through a Bayesian framework. Implemetation is inspired by [bayes-by-backprop](https://github.com/nitarshan/bayes-by-backprop/tree/master) + +### Implementation Details +1. **Layers Module:** + Implemented a versatile layers module within the `models/predictors.py` file, providing flexibility by incorporating both weighted uncertainty with and without dropout. Dropout method is inspired by [variational-dropout-sparsifies-dnn](https://github.com/bayesgroup/variational-dropout-sparsifies-dnn) + +2. **Bayesian Neural Network:** + Extended the predictive capabilities by incorporating a Bayesian Neural Network into the `models/predictors.py` file. This empowers the model to leverage uncertainty information for more informed predictions. + +3. **KL Loss Method:** + Implemented the Kullback-Leibler (KL) loss method, as suggested by the article, within the `models/predictors.py` file. This addition is crucial for training the Bayesian model effectively, ensuring convergence to a meaningful weight distribution. -**Requirements**: Anaconda (https://www.anaconda.com/) and Git LFS (https://git-lfs.github.com/). Please make sure -both are installed on the system prior to running installation. +4. **Configuration Files:** + Introduced configuration files tailored for the Bayesian basic trainer and active trainer in the `config` directory. These files capture the necessary settings for training Bayesian models, providing a clear and organized structure for experimentation. -**Installation**: enter the command `source install.sh` and follow the instructions. This will create a conda -environment named **recover** and install all the required packages including the -[reservoir](https://github.com/RECOVERcoalition/Reservoir) package that stores the primary data acquisition scripts. +5. **Codebase Modifications:** + Ensured seamless integration by making necessary adjustments in the `train.py` and `models/model.py` files. These modifications align the training process with the new Bayesian approach, allowing for the proper utilization of weighted uncertainty. -In case you have any issue with the installation procedure of the *reservoir*, you can access and download all files directly from this [google drive](https://drive.google.com/drive/folders/1MYeDoAi0-qnhSJTvs68r861iMOdoqYki?usp=share_link). +The implemented changes collectively enhance the expressiveness and reliability of the Bayesian Neural Network, paving the way for improved model interpretability and performance. By enabling weighted uncertainty, the model gains the ability to assign varying degrees of importance to different data points during training, ultimately leading to more robust and accurate predictions. +## Environment setup + +**Requirements and Installation**: +For all the requirements and installation steps check th orginal RECOVER repository (https://github.com/RECOVERcoalition/Recover.git). ## Running the pipeline @@ -31,9 +48,3 @@ For example, to run the pipeline with configuration from the file `model_evaluation.py`, run `python train.py --config model_evaluation`. Log files will automatically be created to save the results of the experiments. - -## Note - -This Recover repository is based on research funded by (or in part by) the Bill & Melinda Gates Foundation. The -findings and conclusions contained within are those of the authors and do not necessarily reflect positions or policies -of the Bill & Melinda Gates Foundation. diff --git a/docs/images/ProjectInfographics.png b/docs/images/ProjectInfographics.png new file mode 100644 index 0000000..60576e3 Binary files /dev/null and b/docs/images/ProjectInfographics.png differ diff --git a/install.sh b/install.sh index a5f9be3..d142d7b 100644 --- a/install.sh +++ b/install.sh @@ -17,10 +17,10 @@ pip install -U "ray[tune]" pip install -e . # Install rdkit -conda install -c rdkit rdkit +conda install conda-forge::rdkit # Get Reservoir and install it in the environment (Git LFS NEEDED) -git clone git@github.com:RECOVERcoalition/Reservoir.git +git clone https://github.com/RECOVERcoalition/Reservoir.git cd Reservoir/ python setup.py develop cd ../ diff --git a/recover/Experiments/cell_line_transfer.json b/recover/Experiments/cell_line_transfer.json new file mode 100644 index 0000000..9c3b584 --- 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false, "split_valid_train": "pair_level", "cell_line": null, "target": "bliss_max", "fp_bits": 1024, "fp_radius": 2}, "time_since_restore": 4556.251554489136, "iterations_since_restore": 33} diff --git a/recover/acquisition/acquisition.py b/recover/acquisition/acquisition.py index f19076e..83f81cc 100644 --- a/recover/acquisition/acquisition.py +++ b/recover/acquisition/acquisition.py @@ -1,5 +1,7 @@ import torch - +from scipy.stats import norm +import numpy as np +from scipy.special import erf ######################################################################################################################## # Abstract Acquisition ######################################################################################################################## @@ -23,10 +25,31 @@ def get_mean_and_std(self, output): return mean, std + def get_current_best(self, output): + best, _ = output.max(dim=1) + + + return best + ######################################################################################################################## # Acquisition functions ######################################################################################################################## +class ExpectedImprovementAcquisition(AbstractAcquisition): + def __init__(self, config): + super().__init__(config) + + def get_scores(self, output): + mean, std = self.get_mean_and_std(output) + best = self.get_current_best(output) + epsilon = 1e-6 + + z = (mean-best-epsilon)/(std+epsilon) + phi = np.exp(-0.5*(z**2))/np.sqrt(2*np.pi) + Phi = 0.5*(1+erf(z/np.sqrt(2))) + scores = (mean-best)*Phi+std*phi + + return scores.to("cpu") class RandomAcquisition(AbstractAcquisition): @@ -36,6 +59,22 @@ def __init__(self, config): def get_scores(self, output): return torch.randn(output.shape[0]) +class ProbabilityOfImprovementAcquisition(AbstractAcquisition): + """ + Probability of Improvement Aquisition Function + + """ + def __init__(self, config): + super().__init__(config) + + def get_scores(self, output): + mean, std = self.get_mean_and_std(output) + current_best = self.get_current_best(output) + + z = (mean - current_best) / std + prob_of_improvement_scores = norm.cdf(z) + + return torch.tensor(prob_of_improvement_scores).to("cpu") class UCB(AbstractAcquisition): """ @@ -74,3 +113,25 @@ def get_scores(self, output): scores = mean return scores.to("cpu") + +# class PI(AbstractAcquisition): +# """ +# Probability of Improvement. Exponentially decreasing threshold +# """ + +# def __init__(self, config): +# super().__init__(config) +# self.threshold = config["threshold"] +# self.decrease_factor = config["threshold_decrease_factor"] + +# assert 0 < self.decrease_factor <= 1 + +# def get_scores(self, output): +# mean, std = self.get_mean_and_std(output) + +# z = (mean - self.threshold) / std +# scores = norm.cdf(z) + +# self.threshold *= self.decrease_factor + +# return scores.to("cpu") diff --git a/recover/config/active_learning_UCB.py b/recover/config/active_learning_UCB.py index 7329a00..675a35d 100644 --- a/recover/config/active_learning_UCB.py +++ b/recover/config/active_learning_UCB.py @@ -98,7 +98,7 @@ }, "summaries_dir": os.path.join(get_project_root(), "RayLogs"), "memory": 1800, - "stop": {"training_iteration": 1000, 'all_space_explored': 1}, + "stop": {"training_iteration": 2, 'all_space_explored': 1}, "checkpoint_score_attr": 'eval/comb_r_squared', "keep_checkpoints_num": 1, "checkpoint_at_end": False, diff --git a/recover/config/active_learning_UCB_Bayesian.py b/recover/config/active_learning_UCB_Bayesian.py new file mode 100644 index 0000000..263dcfb --- /dev/null +++ b/recover/config/active_learning_UCB_Bayesian.py @@ -0,0 +1,114 @@ +from recover.datasets.drugcomb_matrix_data import DrugCombMatrix +from recover.models.models import Baseline, EnsembleModel +from recover.models.predictors import AdvancedBayesianBilinearMLPPredictor +from recover.utils.utils import get_project_root +from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB,\ +ProbabilityOfImprovementAcquisition, ExpectedImprovementAcquisition +from recover.train import train_epoch_bayesian, eval_epoch, BayesianBasicTrainer, ActiveTrainer +import os +from ray import tune + +######################################################################################################################## +# Configuration +######################################################################################################################## + + +pipeline_config = { + "use_tune": True, + "num_epoch_without_tune": 500, # Used only if "use_tune" == False + "seed": tune.grid_search([1, 2, 3]), + # Optimizer config + "lr": 1e-4, + "weight_decay": 1e-2, + "batch_size": 128, + # Train epoch and eval_epoch to use + "train_epoch": train_epoch_bayesian, + "eval_epoch": eval_epoch, +} + +predictor_config = { + "predictor": AdvancedBayesianBilinearMLPPredictor, + "num_realizations": 5, + "bayesian_single_prior": True, + "predictor_layers": + [ + 2048, + 128, + 64, + 1, + ], + "merge_n_layers_before_the_end": 2, # Computation on the sum of the two drug embeddings for the last n layers + "allow_neg_eigval": True, + "stop": {"training_iteration": 1000, 'patience': 4} +} + +model_config = { + "model": Baseline, + # Loading pretrained model + "load_model_weights": False, # tune.grid_search([True, False]), + "model_weights_file": "", +} + +""" +List of cell line names: + +['786-0', 'A498', 'A549', 'ACHN', 'BT-549', 'CAKI-1', 'EKVX', 'HCT-15', 'HCT116', 'HOP-62', 'HOP-92', 'HS 578T', 'HT29', + 'IGROV1', 'K-562', 'KM12', 'LOX IMVI', 'MALME-3M', 'MCF7', 'MDA-MB-231', 'MDA-MB-468', 'NCI-H226', 'NCI-H460', + 'NCI-H522', 'NCIH23', 'OVCAR-4', 'OVCAR-5', 'OVCAR-8', 'OVCAR3', 'PC-3', 'RPMI-8226', 'SF-268', 'SF-295', 'SF-539', + 'SK-MEL-2', 'SK-MEL-28', 'SK-MEL-5', 'SK-OV-3', 'SNB-75', 'SR', 'SW-620', 'T-47D', 'U251', 'UACC-257', 'UACC62', + 'UO-31'] +""" + +dataset_config = { + "dataset": DrugCombMatrix, + "study_name": 'ALMANAC', + "in_house_data": 'without', + "rounds_to_include": [], + "cell_line": 'MCF7', # Restrict to a specific cell line + "val_set_prop": 0.1, + "test_set_prop": 0., + "test_on_unseen_cell_line": False, + "split_valid_train": "pair_level", # either "cell_line_level" or "pair_level" + "cell_lines_in_test": None, # ['MCF7', 'PC-3'], + "target": "bliss_max", + "fp_bits": 1024, + "fp_radius": 2 +} + +active_learning_config = { + "ensemble_size": 5, + "acquisition": tune.grid_search([GreedyAcquisition, UCB, RandomAcquisition]), #ProbabilityOfImprovementAcquisition, UCB, ExpectedImprovementAcquisition]), #([GreedyAcquisition, UCB, RandomAcquisition]), + "patience_max": 4, + "kappa": 1, + "kappa_decrease_factor": 1, + "n_epoch_between_queries": 500, + "acquire_n_at_a_time": 30, + "n_initial": 30, + # "threshold": 1, # Initial threshold for improvement + # "threshold_decrease_factor": 1, # Factor to decrease the threshold +} + +######################################################################################################################## +# Configuration that will be loaded +######################################################################################################################## + +configuration = { + "trainer": ActiveTrainer, # PUT NUM GPU BACK TO 1 + "trainer_config": { + **pipeline_config, + **predictor_config, + **model_config, + **dataset_config, + **active_learning_config + }, + "summaries_dir": os.path.join(get_project_root(), "RayLogs"), + "memory": 1800, + "stop": {"training_iteration": 1000, 'all_space_explored': 1}, + "checkpoint_score_attr": 'eval/comb_r_squared', + "keep_checkpoints_num": 1, + "checkpoint_at_end": False, + "checkpoint_freq": 1, + "resources_per_trial": {"cpu": 8, "gpu": 0}, + "scheduler": None, + "search_alg": None, +} diff --git a/recover/config/active_learning_bliss_av.py b/recover/config/active_learning_bliss_av.py index 2ce9d20..26aebc7 100644 --- a/recover/config/active_learning_bliss_av.py +++ b/recover/config/active_learning_bliss_av.py @@ -1,10 +1,11 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, \ +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ BilinearMLPPredictor, BilinearFilmWithFeatMLPPredictor, BilinearCellLineInputMLPPredictor from recover.utils.utils import get_project_root from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB -from recover.train import train_epoch, eval_epoch, BasicTrainer, ActiveTrainer +from recover.train import train_epoch,train_epoch_bayesian, eval_epoch, BasicTrainer,\ + ActiveTrainer, BayesianBasicTrainer import os from ray import tune diff --git a/recover/config/active_learning_pretraining_Feb.py b/recover/config/active_learning_pretraining_Feb.py index a8ae2a6..16e0e99 100644 --- a/recover/config/active_learning_pretraining_Feb.py +++ b/recover/config/active_learning_pretraining_Feb.py @@ -1,10 +1,11 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainAlmanac from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, \ +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor, \ BilinearMLPPredictor, BilinearFilmWithFeatMLPPredictor, BilinearCellLineInputMLPPredictor from recover.utils.utils import get_project_root from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB -from recover.train import train_epoch, eval_epoch, BasicTrainer, ActiveTrainer +from recover.train import train_epoch,train_epoch_bayesian, eval_epoch, BasicTrainer,\ + ActiveTrainer, BayesianBasicTrainer import os from ray import tune import os diff --git a/recover/config/active_learning_pretraining_Feb_ens.py b/recover/config/active_learning_pretraining_Feb_ens.py index 34d4b4d..5f0e36e 100644 --- a/recover/config/active_learning_pretraining_Feb_ens.py +++ b/recover/config/active_learning_pretraining_Feb_ens.py @@ -1,10 +1,11 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainAlmanac from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, \ +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor, \ BilinearMLPPredictor, BilinearFilmWithFeatMLPPredictor, BilinearCellLineInputMLPPredictor from recover.utils.utils import get_project_root from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB -from recover.train import train_epoch, eval_epoch, BasicTrainer, ActiveTrainer +from recover.train import train_epoch,train_epoch_bayesian, eval_epoch, BasicTrainer,\ + ActiveTrainer, BayesianBasicTrainer import os from ray import tune import os diff --git a/recover/config/bayesian_active_learning.py b/recover/config/bayesian_active_learning.py new file mode 100644 index 0000000..e69de29 diff --git a/recover/config/bayesian_model_evaluation.py b/recover/config/bayesian_model_evaluation.py new file mode 100644 index 0000000..4d886cb --- /dev/null +++ b/recover/config/bayesian_model_evaluation.py @@ -0,0 +1,84 @@ +from recover.datasets.drugcomb_matrix_data import DrugCombMatrix +from recover.models.models import Baseline +from recover.models.predictors import BilinearFilmMLPPredictor, BayesianBilinearMLPPredictor +from recover.utils.utils import get_project_root +from recover.train import train_epoch, bayesian_train_epoch, eval_epoch, bayesian_eval_epoch, BasicTrainer, BayesianBasicTrainer +import os +from ray import tune +from importlib import import_module + +######################################################################################################################## +# Configuration +######################################################################################################################## + + +pipeline_config = { + "use_tune": True, + "num_epoch_without_tune": 500, # Used only if "use_tune" == False + "seed": tune.grid_search([2, 3, 42]), + # Optimizer config + "lr": 1e-4, + "weight_decay": 1e-2, + "batch_size": 128, + # Train epoch and eval_epoch to use + "train_epoch": bayesian_train_epoch, + "eval_epoch": bayesian_eval_epoch, +} + +predictor_config = { + "predictor": BayesianBilinearMLPPredictor, + "predictor_layers": + [ + 2048, + 128, + 64, + 1, + ], + "merge_n_layers_before_the_end": 2, # Computation on the sum of the two drug embeddings for the last n layers + "allow_neg_eigval": True, + "stop": {"training_iteration": 1000, 'patience': 10} +} + +model_config = { + "model": Baseline, + "load_model_weights": False, +} + +dataset_config = { + "dataset": DrugCombMatrix, + "study_name": 'ALMANAC', + "in_house_data": 'without', + "rounds_to_include": [], + "val_set_prop": 0.2, + "test_set_prop": 0.1, + "test_on_unseen_cell_line": False, + "split_valid_train": "pair_level", + "cell_line": 'MCF7', # 'PC-3', + "target": "bliss_max", # tune.grid_search(["css", "bliss", "zip", "loewe", "hsa"]), + "fp_bits": 1024, + "fp_radius": 2 +} + +######################################################################################################################## +# Configuration that will be loaded +######################################################################################################################## + +configuration = { + "trainer": BayesianBasicTrainer, # PUT NUM GPU BACK TO 1 + "trainer_config": { + **pipeline_config, + **predictor_config, + **model_config, + **dataset_config, + }, + "summaries_dir": os.path.join(get_project_root(), "RayLogs"), + "memory": 1800, + "stop": {"training_iteration": 1000, 'patience': 10}, + "checkpoint_score_attr": 'eval/comb_r_squared', + "keep_checkpoints_num": 1, + "checkpoint_at_end": True, + "checkpoint_freq": 0, + "resources_per_trial": {"cpu": 16, "gpu": 0}, + "scheduler": None, + "search_alg": None, +} \ No newline at end of file diff --git a/recover/config/cell_line_transfer.py b/recover/config/cell_line_transfer.py index aa51be8..c990659 100644 --- a/recover/config/cell_line_transfer.py +++ b/recover/config/cell_line_transfer.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearLinFilmWithFeatMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ + BilinearLinFilmWithFeatMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module @@ -15,18 +17,19 @@ pipeline_config = { "use_tune": True, "num_epoch_without_tune": 500, # Used only if "use_tune" == False - "seed": tune.grid_search([2, 3, 4]), + "seed": tune.grid_search([2,3]), #([2, 3, 4]), # Optimizer config "lr": 1e-4, "weight_decay": 1e-2, "batch_size": 128, # Train epoch and eval_epoch to use - "train_epoch": train_epoch, + "train_epoch": train_epoch_bayesian, "eval_epoch": eval_epoch, } predictor_config = { "predictor": BilinearLinFilmWithFeatMLPPredictor, + "num_realizations": 10, "predictor_layers": [ 2048, @@ -36,6 +39,7 @@ ], "merge_n_layers_before_the_end": 2, # Computation on the sum of the two drug embeddings for the last n layers "allow_neg_eigval": True, + "stop": {"training_iteration": 1000, 'patience': 10} } model_config = { @@ -64,7 +68,7 @@ ######################################################################################################################## configuration = { - "trainer": BasicTrainer, # PUT NUM GPU BACK TO 1 + "trainer": BayesianBasicTrainer, # PUT NUM GPU BACK TO 1 "trainer_config": { **pipeline_config, **predictor_config, diff --git a/recover/config/cell_line_transfer_deep_syn.py b/recover/config/cell_line_transfer_deep_syn.py index 53087b1..8512a93 100644 --- a/recover/config/cell_line_transfer_deep_syn.py +++ b/recover/config/cell_line_transfer_deep_syn.py @@ -1,9 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearLinFilmWithFeatMLPPredictor, \ - DeepSynergyPredictor +from recover.models.predictors import BilinearFilmMLPPredictor,AdvancedBayesianBilinearMLPPredictor,\ + BilinearLinFilmWithFeatMLPPredictor, DeepSynergyPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/cell_line_transfer_no_permut_invariance.py b/recover/config/cell_line_transfer_no_permut_invariance.py index 8e1aa24..876a531 100644 --- a/recover/config/cell_line_transfer_no_permut_invariance.py +++ b/recover/config/cell_line_transfer_no_permut_invariance.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, LinFilmWithFeatMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ + LinFilmWithFeatMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer, train_epoch_bayesian import os from ray import tune from importlib import import_module @@ -15,18 +17,19 @@ pipeline_config = { "use_tune": True, "num_epoch_without_tune": 500, # Used only if "use_tune" == False - "seed": tune.grid_search([2, 3, 4]), + "seed": tune.grid_search([3]), #([2, 3, 4]), # Optimizer config "lr": 1e-4, "weight_decay": 1e-2, "batch_size": 128, # Train epoch and eval_epoch to use - "train_epoch": train_epoch, + "train_epoch": train_epoch_bayesian, "eval_epoch": eval_epoch, } predictor_config = { "predictor": LinFilmWithFeatMLPPredictor, + "num_realizations": 10, "predictor_layers": [ 2048, @@ -36,6 +39,7 @@ ], "merge_n_layers_before_the_end": 2, # Computation on the sum of the two drug embeddings for the last n layers "allow_neg_eigval": True, + "stop": {"training_iteration": 1000, 'patience': 10} } model_config = { @@ -64,7 +68,7 @@ ######################################################################################################################## configuration = { - "trainer": BasicTrainer, # PUT NUM GPU BACK TO 1 + "trainer": BayesianBasicTrainer, # PUT NUM GPU BACK TO 1 "trainer_config": { **pipeline_config, **predictor_config, diff --git a/recover/config/cell_line_transfer_shuffled.py b/recover/config/cell_line_transfer_shuffled.py index b72b875..b0a46e3 100644 --- a/recover/config/cell_line_transfer_shuffled.py +++ b/recover/config/cell_line_transfer_shuffled.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, ShuffledBilinearLinFilmWithFeatMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ + ShuffledBilinearLinFilmWithFeatMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module @@ -15,18 +17,19 @@ pipeline_config = { "use_tune": True, "num_epoch_without_tune": 500, # Used only if "use_tune" == False - "seed": tune.grid_search([2, 3, 4]), + "seed": tune.grid_search([3]), # Optimizer config "lr": 1e-4, "weight_decay": 1e-2, "batch_size": 128, # Train epoch and eval_epoch to use - "train_epoch": train_epoch, + "train_epoch": train_epoch_bayesian, "eval_epoch": eval_epoch, } predictor_config = { "predictor": ShuffledBilinearLinFilmWithFeatMLPPredictor, + "num_realizations": 10, "predictor_layers": [ 2048, @@ -36,6 +39,7 @@ ], "merge_n_layers_before_the_end": 2, # Computation on the sum of the two drug embeddings for the last n layers "allow_neg_eigval": True, + "stop": {"training_iteration": 1000, 'patience': 10} } model_config = { @@ -64,7 +68,7 @@ ######################################################################################################################## configuration = { - "trainer": BasicTrainer, # PUT NUM GPU BACK TO 1 + "trainer": BayesianBasicTrainer, # PUT NUM GPU BACK TO 1 "trainer_config": { **pipeline_config, **predictor_config, @@ -78,7 +82,7 @@ "keep_checkpoints_num": 1, "checkpoint_at_end": False, "checkpoint_freq": 1, - "resources_per_trial": {"cpu": 6, "gpu": 1}, + "resources_per_trial": {"cpu": 8, "gpu": 1}, "scheduler": None, "search_alg": None, } \ No newline at end of file diff --git a/recover/config/highlight_smo_deep_syn.py b/recover/config/highlight_smo_deep_syn.py index adbfda4..e53b91f 100644 --- a/recover/config/highlight_smo_deep_syn.py +++ b/recover/config/highlight_smo_deep_syn.py @@ -1,10 +1,12 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainAlmanac from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, \ +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ BilinearMLPPredictor, BilinearFilmWithFeatMLPPredictor, DeepSynergyPredictor from recover.utils.utils import get_project_root -from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB -from recover.train import train_epoch, eval_epoch, BasicTrainer, ActiveTrainer +from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB,\ +ProbabilityOfImprovementAcquisition, ExpectedImprovementAcquisition +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer, ActiveTrainer import os from ray import tune import os diff --git a/recover/config/highlight_smo_deep_syn_no_adapt.py b/recover/config/highlight_smo_deep_syn_no_adapt.py index e820c0c..bda4abb 100644 --- a/recover/config/highlight_smo_deep_syn_no_adapt.py +++ b/recover/config/highlight_smo_deep_syn_no_adapt.py @@ -1,10 +1,11 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainAlmanac from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, \ +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ BilinearMLPPredictor, BilinearFilmWithFeatMLPPredictor, DeepSynergyPredictor from recover.utils.utils import get_project_root from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB -from recover.train import train_epoch, eval_epoch, BasicTrainer, ActiveTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune import os diff --git a/recover/config/highlight_smo_deep_syn_no_adapt_single_cell_line.py b/recover/config/highlight_smo_deep_syn_no_adapt_single_cell_line.py index 43a5603..6089c57 100644 --- a/recover/config/highlight_smo_deep_syn_no_adapt_single_cell_line.py +++ b/recover/config/highlight_smo_deep_syn_no_adapt_single_cell_line.py @@ -1,10 +1,11 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainAlmanac from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, \ +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ BilinearMLPPredictor, BilinearFilmWithFeatMLPPredictor, DeepSynergyPredictor from recover.utils.utils import get_project_root from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB -from recover.train import train_epoch, eval_epoch, BasicTrainer, ActiveTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune import os diff --git a/recover/config/highlight_smo_deep_syn_single_cell_line.py b/recover/config/highlight_smo_deep_syn_single_cell_line.py index db8b549..7228ca3 100644 --- a/recover/config/highlight_smo_deep_syn_single_cell_line.py +++ b/recover/config/highlight_smo_deep_syn_single_cell_line.py @@ -1,10 +1,12 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainAlmanac from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, \ +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor, \ BilinearMLPPredictor, BilinearFilmWithFeatMLPPredictor, DeepSynergyPredictor from recover.utils.utils import get_project_root -from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB -from recover.train import train_epoch, eval_epoch, BasicTrainer, ActiveTrainer +from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB,\ +ProbabilityOfImprovementAcquisition, ExpectedImprovementAcquisition +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer, ActiveTrainer import os from ray import tune import os diff --git a/recover/config/highlight_smo_recover.py b/recover/config/highlight_smo_recover.py index 0d9dfd3..266f0ca 100644 --- a/recover/config/highlight_smo_recover.py +++ b/recover/config/highlight_smo_recover.py @@ -1,10 +1,12 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainAlmanac from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, \ +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor, \ BilinearMLPPredictor, BilinearFilmWithFeatMLPPredictor from recover.utils.utils import get_project_root -from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB -from recover.train import train_epoch, eval_epoch, BasicTrainer, ActiveTrainer +from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB,\ +ProbabilityOfImprovementAcquisition, ExpectedImprovementAcquisition +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer, ActiveTrainer import os from ray import tune import os diff --git a/recover/config/highlight_smo_recover_no_adapt.py b/recover/config/highlight_smo_recover_no_adapt.py index a12dd27..a10a7f2 100644 --- a/recover/config/highlight_smo_recover_no_adapt.py +++ b/recover/config/highlight_smo_recover_no_adapt.py @@ -1,10 +1,12 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainAlmanac from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, \ +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ BilinearMLPPredictor, BilinearFilmWithFeatMLPPredictor from recover.utils.utils import get_project_root -from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB -from recover.train import train_epoch, eval_epoch, BasicTrainer, ActiveTrainer +from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB,\ +ProbabilityOfImprovementAcquisition, ExpectedImprovementAcquisition +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer, ActiveTrainer import os from ray import tune import os diff --git a/recover/config/highlight_smo_recover_no_adapt_single_cell_line.py b/recover/config/highlight_smo_recover_no_adapt_single_cell_line.py index 541e268..e6e7446 100644 --- a/recover/config/highlight_smo_recover_no_adapt_single_cell_line.py +++ b/recover/config/highlight_smo_recover_no_adapt_single_cell_line.py @@ -1,10 +1,12 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainAlmanac from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, \ +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor, \ BilinearMLPPredictor, BilinearFilmWithFeatMLPPredictor from recover.utils.utils import get_project_root -from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB -from recover.train import train_epoch, eval_epoch, BasicTrainer, ActiveTrainer +from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB,\ +ProbabilityOfImprovementAcquisition, ExpectedImprovementAcquisition +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer, ActiveTrainer import os from ray import tune import os diff --git a/recover/config/highlight_smo_recover_single_cell_line.py b/recover/config/highlight_smo_recover_single_cell_line.py index 2d0b715..845d2bc 100644 --- a/recover/config/highlight_smo_recover_single_cell_line.py +++ b/recover/config/highlight_smo_recover_single_cell_line.py @@ -1,10 +1,12 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainAlmanac from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, \ +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ BilinearMLPPredictor, BilinearFilmWithFeatMLPPredictor from recover.utils.utils import get_project_root -from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB -from recover.train import train_epoch, eval_epoch, BasicTrainer, ActiveTrainer +from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB,\ +ProbabilityOfImprovementAcquisition, ExpectedImprovementAcquisition +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer, ActiveTrainer import os from ray import tune import os diff --git a/recover/config/highlight_smo_recover_single_cell_line_others.py b/recover/config/highlight_smo_recover_single_cell_line_others.py index e2ab9e9..f4794ff 100644 --- a/recover/config/highlight_smo_recover_single_cell_line_others.py +++ b/recover/config/highlight_smo_recover_single_cell_line_others.py @@ -1,10 +1,12 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainAlmanac from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, \ +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor, \ BilinearMLPPredictor, BilinearFilmWithFeatMLPPredictor from recover.utils.utils import get_project_root -from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB -from recover.train import train_epoch, eval_epoch, BasicTrainer, ActiveTrainer +from recover.acquisition.acquisition import RandomAcquisition, GreedyAcquisition, UCB,\ +ProbabilityOfImprovementAcquisition, ExpectedImprovementAcquisition +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer, ActiveTrainer import os from ray import tune import os diff --git a/recover/config/model_drug_level_split.py b/recover/config/model_drug_level_split.py index 0ff3a2a..5d99325 100644 --- a/recover/config/model_drug_level_split.py +++ b/recover/config/model_drug_level_split.py @@ -1,8 +1,9 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixDrugLevelSplitTrain from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,BilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer, ActiveTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/model_drug_level_split_deep_syn.py b/recover/config/model_drug_level_split_deep_syn.py index 79a867c..fd73729 100644 --- a/recover/config/model_drug_level_split_deep_syn.py +++ b/recover/config/model_drug_level_split_deep_syn.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixDrugLevelSplitTrain from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor, DeepSynergyPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +BilinearMLPPredictor, DeepSynergyPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer, ActiveTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/model_drug_level_split_no_permut_invariance.py b/recover/config/model_drug_level_split_no_permut_invariance.py index 1ef67ba..7d098e3 100644 --- a/recover/config/model_drug_level_split_no_permut_invariance.py +++ b/recover/config/model_drug_level_split_no_permut_invariance.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixDrugLevelSplitTrain from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor, MLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor,AdvancedBayesianBilinearMLPPredictor,\ + BilinearMLPPredictor, MLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer, ActiveTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/model_drug_level_split_partially_shuffled.py b/recover/config/model_drug_level_split_partially_shuffled.py index 990520f..507658b 100644 --- a/recover/config/model_drug_level_split_partially_shuffled.py +++ b/recover/config/model_drug_level_split_partially_shuffled.py @@ -1,8 +1,9 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixDrugLevelSplitTrain from recover.models.models import Baseline -from recover.models.predictors import PartiallyShuffledBilinearMLPPredictor +from recover.models.predictors import PartiallyShuffledBilinearMLPPredictor, AdvancedBayesianBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer, ActiveTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/model_drug_level_split_shuffled.py b/recover/config/model_drug_level_split_shuffled.py index 60c2fe6..bf11eba 100644 --- a/recover/config/model_drug_level_split_shuffled.py +++ b/recover/config/model_drug_level_split_shuffled.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixDrugLevelSplitTrain from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, ShuffledBilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor,AdvancedBayesianBilinearMLPPredictor,\ + ShuffledBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer, ActiveTrainer import os from ray import tune from importlib import import_module @@ -27,6 +29,9 @@ predictor_config = { "predictor": ShuffledBilinearMLPPredictor, + "bayesian_predictor": False, + "bayesian_before_merge": False, # For bayesian predictor implementation - Layers after merge are bayesian by default + "num_realizations": 0, # For bayesian uncertainty "predictor_layers": [ 2048, diff --git a/recover/config/model_evaluation.py b/recover/config/model_evaluation.py index 391b907..9a619a2 100644 --- a/recover/config/model_evaluation.py +++ b/recover/config/model_evaluation.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor,\ +AdvancedBayesianBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/model_evaluation_Bayesian.py b/recover/config/model_evaluation_Bayesian.py new file mode 100644 index 0000000..0114721 --- /dev/null +++ b/recover/config/model_evaluation_Bayesian.py @@ -0,0 +1,88 @@ +from recover.datasets.drugcomb_matrix_data import DrugCombMatrix +from recover.models.models import Baseline +from recover.models.predictors import AdvancedBayesianBilinearMLPPredictor +from recover.utils.utils import get_project_root +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer +import os +from ray import tune +from importlib import import_module + +######################################################################################################################## +# Configuration +######################################################################################################################## + + +pipeline_config = { + "use_tune": True, + "num_epoch_without_tune": 500, # Used only if "use_tune" == False + "seed": tune.grid_search([2,3,4]), + "bayesian_single_prior": False, + # Optimizer config + "lr": 1e-4, + "weight_decay": 1e-2, + "batch_size": 128, + # Train epoch and eval_epoch to use + "train_epoch": train_epoch_bayesian, + "eval_epoch": eval_epoch, +} + +predictor_config = { + "predictor": AdvancedBayesianBilinearMLPPredictor, + + "predictor_layers": + [ + 2048, + 128, + 64, + 1, + ], + "merge_n_layers_before_the_end": 2, # Computation on the sum of the two drug embeddings for the last n layers + "allow_neg_eigval": True, + "stop": {"training_iteration": 1000, 'patience': 10} +} + +model_config = { + "model": Baseline, + "load_model_weights": False, +} + +dataset_config = { + "dataset": DrugCombMatrix, + "study_name": 'ALMANAC', + "in_house_data": 'without', + "rounds_to_include": [], + "val_set_prop": 0.2, + "test_set_prop": 0.1, + "test_on_unseen_cell_line": False, + "split_valid_train": "pair_level", + "cell_line": 'MCF7', # 'PC-3', + "target": "bliss_max", # tune.grid_search(["css", "bliss", "zip", "loewe", "hsa"]), + "fp_bits": 1024, + "fp_radius": 2 +} + +######################################################################################################################## +# Configuration that will be loaded +######################################################################################################################## + +configuration = { + "trainer": BayesianBasicTrainer, # PUT NUM GPU BACK TO 1 + "trainer_config": { + **pipeline_config, + **predictor_config, + **model_config, + **dataset_config, + }, + "summaries_dir": os.path.join(get_project_root(), "RayLogs"), + "memory": 1800, + "stop": {"training_iteration":1000, 'patience': 10}, + "checkpoint_score_attr": 'eval/comb_r_squared', + "keep_checkpoints_num": 1, + "checkpoint_at_end": True, + "checkpoint_freq": 0, + "resources_per_trial": {"cpu": 8, "gpu": 0}, + "scheduler": None, + "search_alg": None, + "bayesian_single_prior": False +} \ No newline at end of file diff --git a/recover/config/model_evaluation_deep_syn.py b/recover/config/model_evaluation_deep_syn.py index 8697ba6..1e12da5 100644 --- a/recover/config/model_evaluation_deep_syn.py +++ b/recover/config/model_evaluation_deep_syn.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor, DeepSynergyPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +BilinearMLPPredictor, DeepSynergyPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer, ActiveTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/model_evaluation_multi_cell_line.py b/recover/config/model_evaluation_multi_cell_line.py index 6f0398d..f8470d1 100644 --- a/recover/config/model_evaluation_multi_cell_line.py +++ b/recover/config/model_evaluation_multi_cell_line.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +BilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module @@ -15,13 +17,14 @@ pipeline_config = { "use_tune": True, "num_epoch_without_tune": 500, # Used only if "use_tune" == False - "seed": tune.grid_search([2, 3, 4]), + "seed": tune.grid_search([3]), + # Optimizer config "lr": 1e-4, "weight_decay": 1e-2, "batch_size": 128, # Train epoch and eval_epoch to use - "train_epoch": train_epoch, + "train_epoch": train_epoch_bayesian, "eval_epoch": eval_epoch, } @@ -36,6 +39,7 @@ ], "merge_n_layers_before_the_end": 2, # Computation on the sum of the two drug embeddings for the last n layers "allow_neg_eigval": True, + "stop": {"training_iteration": 1000, 'patience': 10} } model_config = { @@ -63,7 +67,7 @@ ######################################################################################################################## configuration = { - "trainer": BasicTrainer, # PUT NUM GPU BACK TO 1 + "trainer": BayesianBasicTrainer, # PUT NUM GPU BACK TO 1 "trainer_config": { **pipeline_config, **predictor_config, @@ -80,4 +84,4 @@ "resources_per_trial": {"cpu": 8, "gpu": 0}, "scheduler": None, "search_alg": None, -} \ No newline at end of file +} diff --git a/recover/config/model_evaluation_multi_cell_line_deep_syn.py b/recover/config/model_evaluation_multi_cell_line_deep_syn.py index fc4bc04..bf02db6 100644 --- a/recover/config/model_evaluation_multi_cell_line_deep_syn.py +++ b/recover/config/model_evaluation_multi_cell_line_deep_syn.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor, DeepSynergyPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +BilinearMLPPredictor, DeepSynergyPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/model_evaluation_multi_cell_line_no_permut_invariance.py b/recover/config/model_evaluation_multi_cell_line_no_permut_invariance.py index 008fbc2..4f9be44 100644 --- a/recover/config/model_evaluation_multi_cell_line_no_permut_invariance.py +++ b/recover/config/model_evaluation_multi_cell_line_no_permut_invariance.py @@ -1,8 +1,11 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor, FilmMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +BilinearMLPPredictor, FilmMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer + import os from ray import tune from importlib import import_module @@ -15,18 +18,20 @@ pipeline_config = { "use_tune": True, "num_epoch_without_tune": 500, # Used only if "use_tune" == False - "seed": tune.grid_search([2, 3, 4]), + "seed": tune.grid_search([3]), #([ 2, 3, 4]), # Optimizer config "lr": 1e-4, "weight_decay": 1e-2, "batch_size": 128, # Train epoch and eval_epoch to use - "train_epoch": train_epoch, + "train_epoch": train_epoch_bayesian, "eval_epoch": eval_epoch, } predictor_config = { "predictor": FilmMLPPredictor, + "num_realizations": 10, + "predictor_layers": [ 2048, @@ -36,6 +41,7 @@ ], "merge_n_layers_before_the_end": 2, # Computation on the sum of the two drug embeddings for the last n layers "allow_neg_eigval": True, + "stop": {"training_iteration": 1000, 'patience': 10} } model_config = { @@ -52,7 +58,7 @@ "test_set_prop": 0.1, "test_on_unseen_cell_line": False, "split_valid_train": "pair_level", - "cell_line": None, # 'PC-3', + "cell_line": 'MCF7', # 'PC-3', "target": "bliss_max", # tune.grid_search(["css", "bliss", "zip", "loewe", "hsa"]), "fp_bits": 1024, "fp_radius": 2 @@ -63,7 +69,7 @@ ######################################################################################################################## configuration = { - "trainer": BasicTrainer, # PUT NUM GPU BACK TO 1 + "trainer": BayesianBasicTrainer, # PUT NUM GPU BACK TO 1 "trainer_config": { **pipeline_config, **predictor_config, @@ -77,7 +83,8 @@ "keep_checkpoints_num": 1, "checkpoint_at_end": False, "checkpoint_freq": 1, - "resources_per_trial": {"cpu": 6, "gpu": 1}, + "resources_per_trial": {"cpu": 8, "gpu": 1}, + "scheduler": None, "search_alg": None, -} \ No newline at end of file +} diff --git a/recover/config/model_evaluation_multi_cell_line_shuffled.py b/recover/config/model_evaluation_multi_cell_line_shuffled.py index 2139d85..ed1e03c 100644 --- a/recover/config/model_evaluation_multi_cell_line_shuffled.py +++ b/recover/config/model_evaluation_multi_cell_line_shuffled.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import ShuffledBilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import ShuffledBilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +BilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module @@ -15,18 +17,19 @@ pipeline_config = { "use_tune": True, "num_epoch_without_tune": 500, # Used only if "use_tune" == False - "seed": tune.grid_search([2, 3, 4]), + "seed": tune.grid_search([3]), #([2, 3, 4]), # Optimizer config "lr": 1e-4, "weight_decay": 1e-2, "batch_size": 128, # Train epoch and eval_epoch to use - "train_epoch": train_epoch, + "train_epoch": train_epoch_bayesian, "eval_epoch": eval_epoch, } predictor_config = { "predictor": ShuffledBilinearFilmMLPPredictor, + "num_realizations": 10, "predictor_layers": [ 2048, @@ -36,6 +39,7 @@ ], "merge_n_layers_before_the_end": 2, # Computation on the sum of the two drug embeddings for the last n layers "allow_neg_eigval": True, + "stop": {"training_iteration": 1000, 'patience': 10} } model_config = { @@ -63,7 +67,7 @@ ######################################################################################################################## configuration = { - "trainer": BasicTrainer, # PUT NUM GPU BACK TO 1 + "trainer": BayesianBasicTrainer, # PUT NUM GPU BACK TO 1 "trainer_config": { **pipeline_config, **predictor_config, @@ -77,7 +81,7 @@ "keep_checkpoints_num": 1, "checkpoint_at_end": False, "checkpoint_freq": 1, - "resources_per_trial": {"cpu": 6, "gpu": 1}, + "resources_per_trial": {"cpu": 8, "gpu": 1}, "scheduler": None, "search_alg": None, } \ No newline at end of file diff --git a/recover/config/model_evaluation_no_fp.py b/recover/config/model_evaluation_no_fp.py index 01b0ca1..db86754 100644 --- a/recover/config/model_evaluation_no_fp.py +++ b/recover/config/model_evaluation_no_fp.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixNoFP from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +BilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/model_evaluation_no_one_hot.py b/recover/config/model_evaluation_no_one_hot.py index f04e210..6f3273d 100644 --- a/recover/config/model_evaluation_no_one_hot.py +++ b/recover/config/model_evaluation_no_one_hot.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixNoFP, DrugCombMatrixNoOneHot from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +BilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/model_evaluation_no_permut_invariance.py b/recover/config/model_evaluation_no_permut_invariance.py index c5f23e6..3cc4f4c 100644 --- a/recover/config/model_evaluation_no_permut_invariance.py +++ b/recover/config/model_evaluation_no_permut_invariance.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor, MLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +BilinearMLPPredictor, BayesianMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer, train_epoch import os from ray import tune from importlib import import_module @@ -15,18 +17,18 @@ pipeline_config = { "use_tune": True, "num_epoch_without_tune": 500, # Used only if "use_tune" == False - "seed": tune.grid_search([2, 3, 4]), + "seed": tune.grid_search([3]), #([2, 3, 4]) # Optimizer config "lr": 1e-4, "weight_decay": 1e-2, "batch_size": 128, # Train epoch and eval_epoch to use - "train_epoch": train_epoch, + "train_epoch": train_epoch_bayesian, "eval_epoch": eval_epoch, } predictor_config = { - "predictor": MLPPredictor, + "predictor": BayesianMLPPredictor, "predictor_layers": [ 2048, @@ -36,6 +38,7 @@ ], "merge_n_layers_before_the_end": 2, # Computation on the sum of the two drug embeddings for the last n layers "allow_neg_eigval": True, + "stop": {"training_iteration": 1000, 'patience': 10} } model_config = { @@ -63,7 +66,7 @@ ######################################################################################################################## configuration = { - "trainer": BasicTrainer, # PUT NUM GPU BACK TO 1 + "trainer": BayesianBasicTrainer, # PUT NUM GPU BACK TO 1 "trainer_config": { **pipeline_config, **predictor_config, diff --git a/recover/config/model_evaluation_partially_shuffled.py b/recover/config/model_evaluation_partially_shuffled.py index 5f9bab6..203e9d4 100644 --- a/recover/config/model_evaluation_partially_shuffled.py +++ b/recover/config/model_evaluation_partially_shuffled.py @@ -1,8 +1,9 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import PartiallyShuffledBilinearMLPPredictor +from recover.models.predictors import PartiallyShuffledBilinearMLPPredictor, AdvancedBayesianBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/model_evaluation_shuffled.py b/recover/config/model_evaluation_shuffled.py index 4b580e9..cc54e26 100644 --- a/recover/config/model_evaluation_shuffled.py +++ b/recover/config/model_evaluation_shuffled.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, ShuffledBilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +ShuffledBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch, train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module @@ -15,13 +17,13 @@ pipeline_config = { "use_tune": True, "num_epoch_without_tune": 500, # Used only if "use_tune" == False - "seed": tune.grid_search([2, 3, 4]), + "seed": tune.grid_search([2]), # Optimizer config "lr": 1e-4, "weight_decay": 1e-2, "batch_size": 128, # Train epoch and eval_epoch to use - "train_epoch": train_epoch, + "train_epoch": train_epoch_bayesian, "eval_epoch": eval_epoch, } @@ -36,6 +38,7 @@ ], "merge_n_layers_before_the_end": 2, # Computation on the sum of the two drug embeddings for the last n layers "allow_neg_eigval": True, + "stop": {"training_iteration": 1000, 'patience': 10} } model_config = { @@ -63,7 +66,7 @@ ######################################################################################################################## configuration = { - "trainer": BasicTrainer, # PUT NUM GPU BACK TO 1 + "trainer": BayesianBasicTrainer, # PUT NUM GPU BACK TO 1 "trainer_config": { **pipeline_config, **predictor_config, @@ -80,4 +83,4 @@ "resources_per_trial": {"cpu": 8, "gpu": 0}, "scheduler": None, "search_alg": None, -} \ No newline at end of file +} diff --git a/recover/config/model_evaluation_single_prior.py b/recover/config/model_evaluation_single_prior.py new file mode 100644 index 0000000..3df5d0e --- /dev/null +++ b/recover/config/model_evaluation_single_prior.py @@ -0,0 +1,91 @@ +from recover.datasets.drugcomb_matrix_data import DrugCombMatrix +from recover.models.models import Baseline +from recover.models.predictors import BilinearFilmMLPPredictor, simpleBayesianBilinearMLPPredictor, MLPPredictor +from recover.utils.utils import get_project_root +from recover.train import train_epoch, eval_epoch, BasicTrainer, BayesianBasicTrainer, train_epoch_bayesian +import os +from ray import tune +from importlib import import_module + +######################################################################################################################## +# Configuration +######################################################################################################################## + + +pipeline_config = { + "use_tune": True, + "num_epoch_without_tune": 500, # Used only if "use_tune" == False + "seed": tune.grid_search([1, 2, 3, 42]), + "bayesian_single_prior": True, + # Optimizer config + "lr": 1e-4, + "weight_decay": 1e-2, + "batch_size": 128, + # Train epoch and eval_epoch to use + "train_epoch": train_epoch_bayesian, + "eval_epoch": eval_epoch, +} + +predictor_config = { + "predictor": simpleBayesianBilinearMLPPredictor, + # "num_realizations": 10, # For bayesian uncertainty + "predictor_layers": + [ + 2048, + 128, + 64, + 1, + ], + "merge_n_layers_before_the_end": 2, # Computation on the sum of the two drug embeddings for the last n layers + "allow_neg_eigval": True, + "stop": {"training_iteration": 1000, 'patience': 10} +} + +model_config = { + "model": Baseline, + "load_model_weights": False, +} + +dataset_config = { + "dataset": DrugCombMatrix, + "study_name": 'ALMANAC', + "in_house_data": 'without', + "rounds_to_include": [], + "val_set_prop": 0.2, + "test_set_prop": 0.1, + "test_on_unseen_cell_line": False, + "split_valid_train": "pair_level", + "cell_line": 'MCF7', # 'PC-3', + "target": "bliss_max", # tune.grid_search(["css", "bliss", "zip", "loewe", "hsa"]), + "fp_bits": 1024, + "fp_radius": 2, + "add_noise": True, + "noise_type": 'salt_pepper', # 'gaussian', 'salt_pepper', 'random' + "noise_prop": 0.1, +} + +######################################################################################################################## +# Configuration that will be loaded +######################################################################################################################## + +configuration = { + "trainer": BayesianBasicTrainer, # PUT NUM GPU BACK TO 1 + "trainer_config": { + **pipeline_config, + **predictor_config, + **model_config, + **dataset_config, + }, + "summaries_dir": os.path.join(get_project_root(), "RayLogs"), + "memory": 1800, + "stop": {"training_iteration": 1000, 'patience': 10}, + "checkpoint_score_attr": 'eval/comb_r_squared', + "keep_checkpoints_num": 1, + "checkpoint_at_end": True, + "checkpoint_freq": 0, + "resources_per_trial": {"cpu": 16, "gpu": 0}, + "scheduler": None, + "bayesian_single_prior": True, + "search_alg": None + +} \ No newline at end of file diff --git a/recover/config/one_hidden_drug_split.py b/recover/config/one_hidden_drug_split.py index 47eacdc..eccc042 100644 --- a/recover/config/one_hidden_drug_split.py +++ b/recover/config/one_hidden_drug_split.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrixOneHiddenDrugSplitTrain from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +BilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/one_hidden_drug_split_deep_syn.py b/recover/config/one_hidden_drug_split_deep_syn.py index 9d21900..983c525 100644 --- a/recover/config/one_hidden_drug_split_deep_syn.py +++ b/recover/config/one_hidden_drug_split_deep_syn.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrixOneHiddenDrugSplitTrain from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor, DeepSynergyPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +BilinearMLPPredictor, DeepSynergyPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/one_hidden_drug_split_no_permut_invariance.py b/recover/config/one_hidden_drug_split_no_permut_invariance.py index 167c712..4858a47 100644 --- a/recover/config/one_hidden_drug_split_no_permut_invariance.py +++ b/recover/config/one_hidden_drug_split_no_permut_invariance.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrixOneHiddenDrugSplitTrain from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor, MLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +BilinearMLPPredictor, MLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/one_hidden_drug_split_partially_shuffled.py b/recover/config/one_hidden_drug_split_partially_shuffled.py index 6411829..74dda55 100644 --- a/recover/config/one_hidden_drug_split_partially_shuffled.py +++ b/recover/config/one_hidden_drug_split_partially_shuffled.py @@ -1,8 +1,9 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrixOneHiddenDrugSplitTrain from recover.models.models import Baseline -from recover.models.predictors import PartiallyShuffledBilinearMLPPredictor +from recover.models.predictors import PartiallyShuffledBilinearMLPPredictor, AdvancedBayesianBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/one_hidden_drug_split_shuffled.py b/recover/config/one_hidden_drug_split_shuffled.py index d2acc27..ef8e39c 100644 --- a/recover/config/one_hidden_drug_split_shuffled.py +++ b/recover/config/one_hidden_drug_split_shuffled.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrixOneHiddenDrugSplitTrain from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor, ShuffledBilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +BilinearMLPPredictor, ShuffledBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/pretrain_ONEIL.py b/recover/config/pretrain_ONEIL.py index fb6e594..e9b9780 100644 --- a/recover/config/pretrain_ONEIL.py +++ b/recover/config/pretrain_ONEIL.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainOneil from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor,\ +AdvancedBayesianBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/pretrain_ONEIL_Feb.py b/recover/config/pretrain_ONEIL_Feb.py index 07e5649..d81031f 100644 --- a/recover/config/pretrain_ONEIL_Feb.py +++ b/recover/config/pretrain_ONEIL_Feb.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainOneil from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +BilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/pretrain_ONEIL_Feb_ens.py b/recover/config/pretrain_ONEIL_Feb_ens.py index fc1065a..03d10da 100644 --- a/recover/config/pretrain_ONEIL_Feb_ens.py +++ b/recover/config/pretrain_ONEIL_Feb_ens.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainOneil from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ +BilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/pretrain_ONEIL_deep_syn.py b/recover/config/pretrain_ONEIL_deep_syn.py index 43cf51d..5f10662 100644 --- a/recover/config/pretrain_ONEIL_deep_syn.py +++ b/recover/config/pretrain_ONEIL_deep_syn.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainOneil from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import FilmMLPPredictor, BilinearMLPPredictor, DeepSynergyPredictor +from recover.models.predictors import FilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ + BilinearMLPPredictor, DeepSynergyPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/pretrain_ONEIL_deep_syn_ens.py b/recover/config/pretrain_ONEIL_deep_syn_ens.py index 7af243d..aeb9414 100644 --- a/recover/config/pretrain_ONEIL_deep_syn_ens.py +++ b/recover/config/pretrain_ONEIL_deep_syn_ens.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainOneil from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import FilmMLPPredictor, BilinearMLPPredictor, DeepSynergyPredictor +from recover.models.predictors import FilmMLPPredictor, AdvancedBayesianBilinearMLPPredictor,\ + BilinearMLPPredictor, DeepSynergyPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/pretrain_ONEIL_no_permut_invariance.py b/recover/config/pretrain_ONEIL_no_permut_invariance.py index 99aeedf..86fe83a 100644 --- a/recover/config/pretrain_ONEIL_no_permut_invariance.py +++ b/recover/config/pretrain_ONEIL_no_permut_invariance.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainOneil from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import FilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import FilmMLPPredictor, BilinearMLPPredictor,\ +AdvancedBayesianBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/pretrain_ONEIL_shuffled.py b/recover/config/pretrain_ONEIL_shuffled.py index da729e5..0d5293a 100644 --- a/recover/config/pretrain_ONEIL_shuffled.py +++ b/recover/config/pretrain_ONEIL_shuffled.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix, DrugCombMatrixTrainOneil from recover.models.models import Baseline, EnsembleModel, PredictiveUncertaintyModel -from recover.models.predictors import ShuffledBilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import ShuffledBilinearFilmMLPPredictor, BilinearMLPPredictor,\ +AdvancedBayesianBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/training_after_round_5.py b/recover/config/training_after_round_5.py index 228b2ef..d70560b 100644 --- a/recover/config/training_after_round_5.py +++ b/recover/config/training_after_round_5.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor,\ +AdvancedBayesianBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/training_after_round_5_no_in_house.py b/recover/config/training_after_round_5_no_in_house.py index 534d14c..4b0d790 100644 --- a/recover/config/training_after_round_5_no_in_house.py +++ b/recover/config/training_after_round_5_no_in_house.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor,\ +AdvancedBayesianBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/training_after_round_5_successive_rounds.py b/recover/config/training_after_round_5_successive_rounds.py index b5a2ceb..841a3c9 100644 --- a/recover/config/training_after_round_5_successive_rounds.py +++ b/recover/config/training_after_round_5_successive_rounds.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrix from recover.models.models import Baseline -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor,\ +AdvancedBayesianBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/uncertainty_estimate_analysis_deup.py b/recover/config/uncertainty_estimate_analysis_deup.py index 6836fb3..12beb5c 100644 --- a/recover/config/uncertainty_estimate_analysis_deup.py +++ b/recover/config/uncertainty_estimate_analysis_deup.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrixOneHiddenDrugSplitTrain from recover.models.models import Baseline, PredictiveUncertaintyModel -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor,\ +AdvancedBayesianBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/uncertainty_estimate_analysis_ens.py b/recover/config/uncertainty_estimate_analysis_ens.py index 097b554..3ddbc99 100644 --- a/recover/config/uncertainty_estimate_analysis_ens.py +++ b/recover/config/uncertainty_estimate_analysis_ens.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrixOneHiddenDrugSplitTrain from recover.models.models import Baseline, EnsembleModel -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor,\ +AdvancedBayesianBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/config/uncertainty_estimate_analysis_ens_20.py b/recover/config/uncertainty_estimate_analysis_ens_20.py index eb28368..ee26185 100644 --- a/recover/config/uncertainty_estimate_analysis_ens_20.py +++ b/recover/config/uncertainty_estimate_analysis_ens_20.py @@ -1,8 +1,10 @@ from recover.datasets.drugcomb_matrix_data import DrugCombMatrixOneHiddenDrugSplitTrain from recover.models.models import Baseline, EnsembleModel -from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor +from recover.models.predictors import BilinearFilmMLPPredictor, BilinearMLPPredictor,\ +AdvancedBayesianBilinearMLPPredictor from recover.utils.utils import get_project_root -from recover.train import train_epoch, eval_epoch, BasicTrainer +from recover.train import train_epoch_bayesian, BayesianBasicTrainer,\ +eval_epoch, BasicTrainer import os from ray import tune from importlib import import_module diff --git a/recover/models/models.py b/recover/models/models.py index 0f393f6..8e16bf8 100644 --- a/recover/models/models.py +++ b/recover/models/models.py @@ -22,6 +22,9 @@ def __init__(self, data, config): assert predictor_layers[-1] == 1 self.predictor = self.get_predictor(data, config, predictor_layers) + + def kl_loss(self): + return self.predictor.kl_loss() def forward(self, data, drug_drug_batch): return self.predictor(data, drug_drug_batch) diff --git a/recover/models/predictors.py b/recover/models/predictors.py index db62b44..27ac22e 100644 --- a/recover/models/predictors.py +++ b/recover/models/predictors.py @@ -1,8 +1,10 @@ import torch import numpy as np import torch.nn as nn +import torchbnn as bnn from torch.nn import Parameter - +import math +import torch.nn.functional as F ######################################################################################################################## # Modules ######################################################################################################################## @@ -24,16 +26,19 @@ def __init__(self): def forward(self, input): x, cell_line = input[0], input[1] return [super().forward(x), cell_line] - - -class DropoutModule(nn.Dropout): - def __init__(self, p): - super(DropoutModule, self).__init__(p) - - def forward(self, input): - x, cell_line = input[0], input[1] - return [super().forward(x), cell_line] - + +class ScaledSigmoid(nn.Module): + def __init__(self, scale_factor=100): + super(ScaledSigmoid, self).__init__() + self.scale_factor = scale_factor + + def forward(self, x): + if isinstance(x, list): + # Apply sigmoid to each tensor in the list + return [self.scale_factor * F.sigmoid(tensor) for tensor in x] + else: + # Apply sigmoid to a single tensor + return self.scale_factor * F.sigmoid(x) class FilmModule(torch.nn.Module): def __init__(self, num_cell_lines, out_dim): @@ -52,6 +57,7 @@ def forward(self, input): class FilmWithFeatureModule(torch.nn.Module): + def __init__(self, num_cell_line_features, out_dim): super(FilmWithFeatureModule, self).__init__() @@ -77,7 +83,8 @@ def forward(self, input): ] -class LinearFilmWithFeatureModule(torch.nn.Module): + +class LinearFilmWithFeatureModule(nn.Module): def __init__(self, num_cell_line_features, out_dim): super(LinearFilmWithFeatureModule, self).__init__() @@ -99,14 +106,432 @@ def forward(self, input): + condit[:, self.out_dim:], cell_line_features ] +class SimpleBayesianLinearModule(bnn.BayesLinear): + def __init__(self, in_features, out_features, prior_mu=0, prior_sigma=0.01): + super(SimpleBayesianLinearModule, self).__init__(prior_mu=prior_mu, prior_sigma=prior_sigma, in_features=in_features, out_features=out_features) + + def forward(self, input): + x, cell_line = input[0], input[1] + return [super().forward(x), cell_line] + + +class ScaleMixtureGaussian(object): #scale mixture Gaussian + def __init__(self, pi, sigma1, sigma2): + super().__init__() + self.pi = pi + self.sigma1 = sigma1 + self.sigma2 = sigma2 + self.gaussian1 = torch.distributions.Normal(0,sigma1) + self.gaussian2 = torch.distributions.Normal(0,sigma2) + + def log_prob(self, input): + prob1 = torch.exp(self.gaussian1.log_prob(input)) + prob2 = torch.exp(self.gaussian2.log_prob(input)) + if self.pi == 1: + return torch.log(prob1).sum() + return (torch.log(self.pi * prob1 + (1-self.pi) * prob2)).sum() + + +# Hyperparameters for the mixture model +PI = 0.25 #if pi = 0 and sigma 2 = -4.6, it would be the same as after merge implementation +SIGMA_1 = torch.FloatTensor([math.exp(-0)]) #torch.FloatTensor([0.005]) # +SIGMA_2 = torch.FloatTensor([math.exp(-6)]) # + +class BayesianLinearModule(nn.Linear): + def __init__(self, in_features, out_features): + super().__init__(in_features, out_features) #BayesianLinearModule, self + self.in_features = in_features + self.out_features = out_features + + # Weight parameters + self.weight_mu = nn.Parameter(torch.Tensor(out_features, in_features).uniform_(-0.2, 0.2)) + self.weight_rho = nn.Parameter(torch.Tensor(out_features, in_features).uniform_(-5,-4)) + #self.weight = Gaussian(self.weight_mu, self.weight_rho) + + # Bias parameters + self.bias_mu = nn.Parameter(torch.Tensor(out_features).uniform_(-0.2, 0.2)) + self.bias_rho = nn.Parameter(torch.Tensor(out_features).uniform_(-5,-4)) + + # Prior distributions + self.weight_prior = ScaleMixtureGaussian(PI, SIGMA_1, SIGMA_2) + self.bias_prior = ScaleMixtureGaussian(PI, SIGMA_1, SIGMA_2) + self.log_prior = 0 + self.log_variational_posterior = 0 + + def sample_bias(self): + # Sample bias using reparameterization trick + epsilon = torch.distributions.Normal(0,1).sample(self.bias_rho.size()) + sigma = torch.log1p(torch.exp(self.bias_rho)) + return self.bias_mu + sigma * epsilon + + def sample_weight(self): + # Sample weight using reparameterization trick + epsilon = torch.distributions.Normal(0,1).sample(self.weight_rho.size()) + sigma = torch.log1p(torch.exp(self.weight_rho)) + return self.weight_mu + sigma * epsilon + + def log_prob_bias(self, input): + # Calculate the log probability of the bias + sigma = torch.log1p(torch.exp(self.bias_rho)) + return (-math.log(math.sqrt(2 * math.pi)) + - torch.log(sigma) + - ((input - self.bias_mu) ** 2) / (2 * sigma ** 2)).sum() + + def log_prob_weight(self, input): + # Calculate the log probability of the Weight + sigma = torch.log1p(torch.exp(self.weight_rho)) + return (-math.log(math.sqrt(2 * math.pi)) + - torch.log(sigma) + - ((input - self.weight_mu) ** 2) / (2 * sigma ** 2)).sum() + + + def forward(self, input, sample=True): + x, cell_line = input[0], input[1] #BAYESIAN ADD ON + + # Sample weights and biases + weight_mu = self.weight_mu + weight_rho = self.weight_rho + bias_mu = self.bias_mu + bias_rho = self.bias_rho + + weight = self.sample_weight() + bias = self.sample_bias() + + + if self.training and sample: + # Calculate the log prior and log variational posterior during training + self.log_prior = self.weight_prior.log_prob(weight) + self.bias_prior.log_prob(bias) + self.log_variational_posterior = self.log_prob_weight(weight) + self.log_prob_bias(bias) + + else: + # Set prior and variational posterior to zero during evaluation + self.log_prior, self.log_variational_posterior = torch.FloatTensor([0]), torch.FloatTensor([0]) + + return [F.linear(x, weight, bias), cell_line] + + + def kl_loss(self): + # Calculate the Kullback-Leibler divergence loss + return self.log_variational_posterior - self.log_prior + +# class BayesianLineardropoutModule(nn.Linear): +# def __init__(self, in_features, out_features, input_dropout=0.8, hidden_dropout=0.5): +# super().__init__(in_features, out_features) #BayesianLinearModule, self +# self.in_features = in_features +# self.out_features = out_features +# self.input_dropout = input_dropout +# self.hidden_dropout = hidden_dropout +# # Weight parameters +# self.weight_mu = nn.Parameter(torch.Tensor(out_features, in_features).uniform_(-0.2, 0.2)) +# self.weight_rho = nn.Parameter(torch.Tensor(out_features, in_features).uniform_(-5,-4)) +# #self.weight = Gaussian(self.weight_mu, self.weight_rho) +# # Bias parameters +# self.bias_mu = nn.Parameter(torch.Tensor(out_features).uniform_(-0.2, 0.2)) +# self.bias_rho = nn.Parameter(torch.Tensor(out_features).uniform_(-5,-4)) + +# # Prior distributions +# self.weight_prior = ScaleMixtureGaussian(PI, SIGMA_1, SIGMA_2) +# self.bias_prior = ScaleMixtureGaussian(PI, SIGMA_1, SIGMA_2) +# self.log_prior = 0 +# self.log_variational_posterior = 0 + +# # Dropout layers +# self.input_dropout_layer = nn.Dropout(p=self.input_dropout) +# self.hidden_dropout_layer = nn.Dropout(p=self.hidden_dropout) + +# def sample_bias(self): +# epsilon = torch.distributions.Normal(0,1).sample(self.bias_rho.size()) +# sigma = torch.log1p(torch.exp(self.bias_rho)) +# return self.bias_mu + sigma * epsilon + +# def sample_weight(self): +# epsilon = torch.distributions.Normal(0,1).sample(self.weight_rho.size()) +# sigma = torch.log1p(torch.exp(self.weight_rho)) +# return self.weight_mu + sigma * epsilon + +# def log_prob_bias(self, input): +# sigma = torch.log1p(torch.exp(self.bias_rho)) +# return (-math.log(math.sqrt(2 * math.pi)) +# - torch.log(sigma) +# - ((input - self.bias_mu) ** 2) / (2 * sigma ** 2)).sum() + +# def log_prob_weight(self, input): +# sigma = torch.log1p(torch.exp(self.weight_rho)) +# return (-math.log(math.sqrt(2 * math.pi)) +# - torch.log(sigma) +# - ((input - self.weight_mu) ** 2) / (2 * sigma ** 2)).sum() + + +# def forward(self, input, sample=True): +# x, cell_line = input[0], input[1] #BAYESIAN ADD ON +# x = self.input_dropout_layer(x) + +# #new lines +# weight_mu = self.weight_mu +# weight_rho = self.weight_rho +# bias_mu = self.bias_mu +# bias_rho = self.bias_rho + +# weight = self.sample_weight() +# bias = self.sample_bias() + + +# if self.training and sample: + +# self.log_prior = self.weight_prior.log_prob(weight) + self.bias_prior.log_prob(bias) +# self.log_variational_posterior = self.log_prob_weight(weight) + self.log_prob_bias(bias) + +# else: +# self.log_prior, self.log_variational_posterior = torch.FloatTensor([0]), torch.FloatTensor([0]) + +# # Apply hidden layer dropout +# x = self.hidden_dropout_layer(x) + +# return [F.linear(x, weight, bias), cell_line] + + +# def kl_loss(self): +# return self.log_variational_posterior - self.log_prior + +#Sparse Variational Dropout(SVDO) on Bayesian Nueral Network +class BayesianLinearDropoutModule(nn.Linear): + def __init__(self, in_features, out_features): + super().__init__(in_features, out_features) + self.in_features = in_features + self.out_features = out_features + + # Weight parameters + self.weight_mu = nn.Parameter(torch.Tensor(out_features, in_features).uniform_(-0.2, 0.2)) + self.weight_rho = nn.Parameter(torch.Tensor(out_features, in_features).uniform_(-5,-4)) + + # Bias parameters + self.bias_mu = nn.Parameter(torch.Tensor(out_features).uniform_(-0.2, 0.2)) + self.bias_rho = nn.Parameter(torch.Tensor(out_features).uniform_(-5,-4)) + + def sample_bias(self): + epsilon = torch.distributions.Normal(0,1).sample(self.bias_rho.size()) + sigma = torch.log1p(torch.exp(self.bias_rho)) + return self.bias_mu + sigma * epsilon + + def sample_weight(self): + epsilon = torch.distributions.Normal(0,1).sample(self.weight_rho.size()) + sigma = torch.log1p(torch.exp(self.weight_rho)) + return self.weight_mu + sigma * epsilon + + + def forward(self, input, sample=True): + x, cell_line = input[0], input[1] #BAYESIAN ADD ON + + weight_mu = self.weight_mu + weight_rho = self.weight_rho + bias_mu = self.bias_mu + bias_rho = self.bias_rho + + weight = self.sample_weight() + bias = self.sample_bias() + + # Calculate log_alpha as in SVDO + log_alpha = weight_rho * 2.0 - 2.0 * torch.log(1e-16 + torch.abs(weight_mu)) + self.log_alpha = torch.clamp(log_alpha, -10, 10) + + if self.training and sample: + return [F.linear(x, weight, bias), cell_line] + + return [F.linear(x, weight* (self.log_alpha < 3).float(), bias), cell_line] + + def kl_loss(self): + # k1, k2, k3 = torch.Tensor([0.63576]).cuda(), torch.Tensor([1.8732]).cuda(), torch.Tensor([1.48695]).cuda() + k1, k2, k3 = torch.Tensor([0.63576]), torch.Tensor([1.8732]), torch.Tensor([1.48695]) + kl = k1 * torch.sigmoid(k2 + k3 * self.log_alpha) - 0.5 * torch.log1p(torch.exp(-self.log_alpha)) + a = - torch.sum(kl) + return a +######################################################################################################################## +# Advanced Bayesian MLP +######################################################################################################################## + +class AdvancedBayesianBilinearMLPPredictor(nn.Module): #BAYESIAN ADD ON + + def __init__(self, data, config, predictor_layers): + super().__init__() + + # Initialize model parameters + self.num_cell_lines = len(data.cell_line_to_idx_dict.keys()) + device_type = "cuda" if torch.cuda.is_available() else "cpu" + self.device = torch.device(device_type) + + self.layer_dims = predictor_layers + self.merge_n_layers_before_the_end = config["merge_n_layers_before_the_end"] + self.merge_dim = self.layer_dims[-self.merge_n_layers_before_the_end - 1] + + # self.layers = BayesianLinearModule(in_features, out_features) + self.bayesian_single_prior = config["bayesian_single_prior"] + + + assert 0 < self.merge_n_layers_before_the_end < len(predictor_layers) + layers_before_merge = [] + layers_after_merge = [] + + # Build early layers (before addition of the two embeddings) + for i in range(len(self.layer_dims) - 1 - self.merge_n_layers_before_the_end): + # layers_before_merge = self.add_bayesian_layer( + layers_before_merge = self.add_layer( + layers_before_merge, + i, + self.layer_dims[i], + self.layer_dims[i + 1] + ) + + # Build last layers (after addition of the two embeddings) + for i in range( + len(self.layer_dims) - 1 - self.merge_n_layers_before_the_end, + len(self.layer_dims) - 1, + ): + layers_after_merge = self.add_bayesian_layer( + layers_after_merge, + i, + self.layer_dims[i], + self.layer_dims[i + 1] + ) + + # Define sequential modules for layers + self.before_merge_mlp = nn.Sequential(*layers_before_merge) + self.after_merge_mlp = nn.Sequential(*layers_after_merge) + + # self.before_merge_mlp = layers_before_merge + # self.after_merge_mlp = layers_after_merge + + # Number of bilinear transformations == the dimension of the layer at which the merge is performed + # Initialize weights close to identity + self.bilinear_weights = Parameter( + 1 / 100 * torch.randn((self.merge_dim, self.merge_dim, self.merge_dim)) + + torch.cat([torch.eye(self.merge_dim)[None, :, :]] * self.merge_dim, dim=0) + ) + self.bilinear_offsets = Parameter(1 / 100 * torch.randn((self.merge_dim))) + self.allow_neg_eigval = config["allow_neg_eigval"] + if self.allow_neg_eigval: + self.bilinear_diag = Parameter(1 / 100 * torch.randn((self.merge_dim, self.merge_dim)) + 1) + + def forward(self, data, drug_drug_batch, sample=True): + + # Extract drug embeddings and cell line information + h_drug_1, h_drug_2, cell_lines = self.get_batch(data, drug_drug_batch) + + # Apply MLP before the merge operation + h_1 = self.before_merge_mlp([h_drug_1, cell_lines])[0] + h_2 = self.before_merge_mlp([h_drug_2, cell_lines])[0] + # # We do + # input_1 = [h_drug_1, cell_lines] + # for layer in self.before_merge_mlp: + # # if layer.__class__.__name__ == 'BayesianLinearModule': + # # input_1 = layer(input_1, sample=False) + # # else: + # # input_1 = layer(input_1) + # input_1 = layer(input_1) + + # input_2 = [h_drug_2, cell_lines] + # for layer in self.before_merge_mlp: + # # if layer.__class__.__name__ == 'BayesianLinearModule': + # # input_2 = layer(input_2, sample=False) + # # else: + # # input_2 = layer(input_2) + # input_2 = layer(input_2) + + # h_1 = input_1[0] + # h_2 = input_2[0] + + # compute = h_1.T . W.T.W . h_2 + + # Apply bilinear transformation + h_1 = self.bilinear_weights.matmul(h_1.T).T + h_2 = self.bilinear_weights.matmul(h_2.T).T + + if self.allow_neg_eigval: + # Multiply by diagonal matrix to allow for negative eigenvalues + h_2 *= self.bilinear_diag + # "Transpose" h_1 + h_1 = h_1.permute(0, 2, 1) + # Multiplication + h_1_scal_h_2 = (h_1 * h_2).sum(1) + # Add offset + h_1_scal_h_2 += self.bilinear_offsets + + # Apply MLP after the merge operation + comb = self.after_merge_mlp([h_1_scal_h_2, cell_lines])[0] + + # We do + # input_3 = [h_1_scal_h_2, cell_lines] + # for layer in self.after_merge_mlp: + # input_3 = layer(input_3)#, sample=True) + + # comb = input_3[0] + + return comb + + def get_batch(self, data, drug_drug_batch): + drug_1s = drug_drug_batch[0][:, 0] # Edge-tail drugs in the batch + drug_2s = drug_drug_batch[0][:, 1] # Edge-head drugs in the batch + cell_lines = drug_drug_batch[1] # Cell line of all examples in the batch + h_drug_1 = data.x_drugs[drug_1s] + h_drug_2 = data.x_drugs[drug_2s] + return h_drug_1, h_drug_2, cell_lines + + def add_layer(self, layers, i, dim_i, dim_i_plus_1): + # Add a layer to the list of layers + layers.extend(self.linear_layer(i, dim_i, dim_i_plus_1)) + if i != len(self.layer_dims) - 2: + layers.append(ReLUModule()) + return layers + + def add_bayesian_layer(self, layers, i, dim_i, dim_i_plus_1): + + # Add a Bayesian layer to the list of layers + # layers.extend(self.bayesian_linear_layer(i, mu, sigma, dim_i, dim_i_plus_1)) + # bayesian_linear_layer = [BayesianLinearModule(dim_i, dim_i_plus_1)] + + layers.extend(self.bayesian_linear_layer(i, dim_i, dim_i_plus_1)) + + + if i != len(self.layer_dims) - 2: + layers.append(ReLUModule()) + # else: + # # layers.append(nn.Sigmoid() * 100) + # layers.append(ScaledSigmoid(scale_factor=100)) + return layers + + def bayesian_linear_layer(self, i, dim_i, dim_i_plus_1): + # Return a Bayesian linear layer + # return [BayesianLinearDropoutModule(dim_i, dim_i_plus_1)] + if self.bayesian_single_prior: + return [SimpleBayesianLinearModule(dim_i, dim_i_plus_1)] + else: + return [BayesianLinearModule(dim_i, dim_i_plus_1)] + def linear_layer(self, i, dim_i, dim_i_plus_1): + # Return a linear layer + return [LinearModule(dim_i, dim_i_plus_1)] + + def kl_loss(self): + # Calculate the total KL divergence loss + if self.bayesian_single_prior: + pass + else: + kl = 0 + for layer in self.before_merge_mlp: + if hasattr(layer, "kl_loss"): + kl += layer.kl_loss() + for layer in self.after_merge_mlp: + if hasattr(layer, "kl_loss"): + kl += layer.kl_loss() + return kl + +#Recover Original MLPs ######################################################################################################################## # Bilinear MLP ######################################################################################################################## +class BilinearMLPPredictor(nn.Module): -class BilinearMLPPredictor(torch.nn.Module): def __init__(self, data, config, predictor_layers): super(BilinearMLPPredictor, self).__init__() @@ -217,22 +642,29 @@ def linear_layer(self, i, dim_i, dim_i_plus_1): ######################################################################################################################## -class BilinearFilmMLPPredictor(BilinearMLPPredictor): +class BilinearFilmMLPPredictor(AdvancedBayesianBilinearMLPPredictor): def __init__(self, data, config, predictor_layers): super(BilinearFilmMLPPredictor, self).__init__(data, config, predictor_layers) + self.bayesian_single_prior = config["bayesian_single_prior"] def linear_layer(self, i, dim_i, dim_i_plus_1): return [LinearModule(dim_i, dim_i_plus_1), FilmModule(self.num_cell_lines, self.layer_dims[i + 1])] + + # def linear_layer(self, i, dim_i, dim_i_plus_1): + # return [BayesianLinearModule(dim_i, dim_i_plus_1), FilmModule(self.num_cell_lines, self.layer_dims[i + 1])] + -class BilinearFilmWithFeatMLPPredictor(BilinearMLPPredictor): +class BilinearFilmWithFeatMLPPredictor(AdvancedBayesianBilinearMLPPredictor): def __init__(self, data, config, predictor_layers): self. cl_features_dim = data.cell_line_features.shape[1] super(BilinearFilmWithFeatMLPPredictor, self).__init__(data, config, predictor_layers) + self.bayesian_single_prior = config["bayesian_single_prior"] + def linear_layer(self, i, dim_i, dim_i_plus_1): - return [LinearModule(dim_i, dim_i_plus_1), FilmWithFeatureModule(self. cl_features_dim, self.layer_dims[i + 1])] - + return [LinearModule(dim_i, dim_i_plus_1), FilmWithFeatureModule(self.cl_features_dim, self.layer_dims[i + 1])] + def get_batch(self, data, drug_drug_batch): drug_1s = drug_drug_batch[0][:, 0] # Edge-tail drugs in the batch @@ -249,46 +681,135 @@ def get_batch(self, data, drug_drug_batch): class BilinearLinFilmWithFeatMLPPredictor(BilinearFilmWithFeatMLPPredictor): def __init__(self, data, config, predictor_layers): super(BilinearLinFilmWithFeatMLPPredictor, self).__init__(data, config, predictor_layers) + self.bayesian_single_prior = config["bayesian_single_prior"] + def linear_layer(self, i, dim_i, dim_i_plus_1): - return [LinearModule(dim_i, dim_i_plus_1), LinearFilmWithFeatureModule(self. cl_features_dim, - self.layer_dims[i + 1])] - - -# ######################################################################################################################## -# # Bilinear MLP with Cell line features as input -# ######################################################################################################################## -# -# -# class BilinearCellLineInputMLPPredictor(BilinearMLPPredictor): -# def __init__(self, data, config, predictor_layers): -# self.cl_features_dim = data.cell_line_features.shape[1] -# predictor_layers[0] += self.cl_features_dim -# super(BilinearCellLineInputMLPPredictor, self).__init__(data, config, predictor_layers) -# -# def get_batch(self, data, drug_drug_batch): -# -# drug_1s = drug_drug_batch[0][:, 0] # Edge-tail drugs in the batch -# drug_2s = drug_drug_batch[0][:, 1] # Edge-head drugs in the batch -# cell_lines = drug_drug_batch[1] # Cell line of all examples in the batch -# batch_cl_features = data.cell_line_features[cell_lines] -# -# h_drug_1 = data.x_drugs[drug_1s] -# h_drug_2 = data.x_drugs[drug_2s] -# -# # Add cell line features to drug representations -# h_drug_1 = torch.cat((h_drug_1, batch_cl_features), dim=1) -# h_drug_2 = torch.cat((h_drug_2, batch_cl_features), dim=1) -# -# return h_drug_1, h_drug_2, cell_lines + return [LinearModule(dim_i, dim_i_plus_1), LinearFilmWithFeatureModule(self. cl_features_dim, self.layer_dims[i + 1])] +######################################################################################################################## +# No permutation invariance MLP with Bayesian +######################################################################################################################## + +class BayesianMLPPredictor(nn.Module): + def __init__(self, data, config, predictor_layers): + super(BayesianMLPPredictor, self).__init__() + + self.num_cell_lines = len(data.cell_line_to_idx_dict.keys()) + device_type = "cuda" if torch.cuda.is_available() else "cpu" + self.device = torch.device(device_type) + + self.layer_dims = predictor_layers + + self.merge_n_layers_before_the_end = config["merge_n_layers_before_the_end"] + self.merge_dim = self.layer_dims[-self.merge_n_layers_before_the_end - 1] + + self.bayesian_single_prior = config["bayesian_single_prior"] + + assert 0 < self.merge_n_layers_before_the_end < len(predictor_layers) + + layers_before_merge = [] + layers_after_merge = [] + + # Build early layers (before addition of the two embeddings) + for i in range(len(self.layer_dims) - 1 - self.merge_n_layers_before_the_end): + layers_before_merge = self.add_layer( + layers_before_merge, + i, + self.layer_dims[i], + self.layer_dims[i + 1] + ) + + # We will concatenate the two single drug embeddings so the input of the after_merge_mlp is twice its usual dim + self.layer_dims[- 1 - self.merge_n_layers_before_the_end] *= 2 + + # Build last layers (after addition of the two embeddings) + for i in range( + len(self.layer_dims) - 1 - self.merge_n_layers_before_the_end, + len(self.layer_dims) - 1, + ): + + layers_after_merge = self.add_bayesian_layer( + layers_after_merge, + i, + self.layer_dims[i], + self.layer_dims[i + 1] + ) + + self.before_merge_mlp = nn.Sequential(*layers_before_merge) + self.after_merge_mlp = nn.Sequential(*layers_after_merge) + + def forward(self, data, drug_drug_batch): + h_drug_1, h_drug_2, cell_lines = self.get_batch(data, drug_drug_batch) + + # Apply before merge MLP + h_1 = self.before_merge_mlp([h_drug_1, cell_lines])[0] + h_2 = self.before_merge_mlp([h_drug_2, cell_lines])[0] + + comb = self.after_merge_mlp([torch.cat((h_1, h_2), dim=1), cell_lines])[0] + + return comb + + def get_batch(self, data, drug_drug_batch): + + drug_1s = drug_drug_batch[0][:, 0] # Edge-tail drugs in the batch + drug_2s = drug_drug_batch[0][:, 1] # Edge-head drugs in the batch + cell_lines = drug_drug_batch[1] # Cell line of all examples in the batch + + h_drug_1 = data.x_drugs[drug_1s] + h_drug_2 = data.x_drugs[drug_2s] + + return h_drug_1, h_drug_2, cell_lines + + def add_layer(self, layers, i, dim_i, dim_i_plus_1): + layers.extend(self.linear_layer(i, dim_i, dim_i_plus_1)) + if i != len(self.layer_dims) - 2: + layers.append(ReLUModule()) + + return layers + + def add_bayesian_layer(self, layers, i, dim_i, dim_i_plus_1): + + # Add a Bayesian layer to the list of layers + layers.extend(self.bayesian_linear_layer(i, dim_i, dim_i_plus_1)) + + if i != len(self.layer_dims) - 2: + layers.append(ReLUModule()) + # else: + # # layers.append(nn.Sigmoid() * 100) + # layers.append(ScaledSigmoid(scale_factor=100)) + return layers + + def bayesian_linear_layer(self, i, dim_i, dim_i_plus_1): + # Return a Bayesian linear layer + if self.bayesian_single_prior: + return [SimpleBayesianLinearModule(dim_i, dim_i_plus_1)] + else: + return [BayesianLinearModule(dim_i, dim_i_plus_1)] + + def linear_layer(self, i, dim_i, dim_i_plus_1): + # Return a linear layer + return [LinearModule(dim_i, dim_i_plus_1)] + + def kl_loss(self): + if self.bayesian_single_prior: + pass + # Calculate the total KL divergence loss + else: + kl = 0 + for layer in self.before_merge_mlp: + if hasattr(layer, "kl_loss"): + kl += layer.kl_loss() + for layer in self.after_merge_mlp: + if hasattr(layer, "kl_loss"): + kl += layer.kl_loss() + return kl ######################################################################################################################## -# No permutation invariance MLP +# No permutation invariance MLP ######################################################################################################################## - -class MLPPredictor(torch.nn.Module): +class MLPPredictor(nn.Module): def __init__(self, data, config, predictor_layers): super(MLPPredictor, self).__init__() @@ -366,29 +887,30 @@ def add_layer(self, layers, i, dim_i, dim_i_plus_1): def linear_layer(self, i, dim_i, dim_i_plus_1): return [LinearModule(dim_i, dim_i_plus_1)] - - ######################################################################################################################## # No permutation invariance MLP with Film conditioning ######################################################################################################################## -class FilmMLPPredictor(MLPPredictor): +class FilmMLPPredictor(BayesianMLPPredictor): def __init__(self, data, config, predictor_layers): super(FilmMLPPredictor, self).__init__(data, config, predictor_layers) + self.bayesian_single_prior = config["bayesian_single_prior"] + def linear_layer(self, i, dim_i, dim_i_plus_1): return [LinearModule(dim_i, dim_i_plus_1), FilmModule(self.num_cell_lines, self.layer_dims[i + 1])] + - -class FilmWithFeatMLPPredictor(MLPPredictor): +class FilmWithFeatMLPPredictor(BayesianMLPPredictor): def __init__(self, data, config, predictor_layers): self. cl_features_dim = data.cell_line_features.shape[1] + self.bayesian_single_prior = config["bayesian_single_prior"] super(FilmWithFeatMLPPredictor, self).__init__(data, config, predictor_layers) - + def linear_layer(self, i, dim_i, dim_i_plus_1): return [LinearModule(dim_i, dim_i_plus_1), FilmWithFeatureModule(self. cl_features_dim, self.layer_dims[i + 1])] - + def get_batch(self, data, drug_drug_batch): drug_1s = drug_drug_batch[0][:, 0] # Edge-tail drugs in the batch @@ -405,18 +927,18 @@ def get_batch(self, data, drug_drug_batch): class LinFilmWithFeatMLPPredictor(FilmWithFeatMLPPredictor): def __init__(self, data, config, predictor_layers): super(LinFilmWithFeatMLPPredictor, self).__init__(data, config, predictor_layers) + self.bayesian_single_prior = config["bayesian_single_prior"] def linear_layer(self, i, dim_i, dim_i_plus_1): - return [LinearModule(dim_i, dim_i_plus_1), LinearFilmWithFeatureModule(self. cl_features_dim, - self.layer_dims[i + 1])] - + return [LinearModule(dim_i, dim_i_plus_1), LinearFilmWithFeatureModule(self. cl_features_dim, self.layer_dims[i + 1])] + ######################################################################################################################## # Deep Synergy ######################################################################################################################## +class DeepSynergyPredictor(nn.Module): -class DeepSynergyPredictor(torch.nn.Module): def __init__(self, data, config, predictor_layers): super(DeepSynergyPredictor, self).__init__() @@ -501,7 +1023,7 @@ def linear_layer(self, i, dim_i, dim_i_plus_1): ######################################################################################################################## -class ShuffledBilinearMLPPredictor(BilinearMLPPredictor): +class ShuffledBilinearMLPPredictor(AdvancedBayesianBilinearMLPPredictor): def __init__(self, data, config, predictor_layers): # Shuffle the identities of the drugs @@ -517,19 +1039,21 @@ def __init__(self, data, config, predictor_layers): class ShuffledBilinearFilmMLPPredictor(ShuffledBilinearMLPPredictor): def __init__(self, data, config, predictor_layers): super(ShuffledBilinearFilmMLPPredictor, self).__init__(data, config, predictor_layers) + self.bayesian_single_prior = config["bayesian_single_prior"] def linear_layer(self, i, dim_i, dim_i_plus_1): return [LinearModule(dim_i, dim_i_plus_1), FilmModule(self.num_cell_lines, self.layer_dims[i + 1])] - + class ShuffledBilinearFilmWithFeatMLPPredictor(ShuffledBilinearMLPPredictor): def __init__(self, data, config, predictor_layers): self. cl_features_dim = data.cell_line_features.shape[1] + self.bayesian_single_prior = config["bayesian_single_prior"] super(ShuffledBilinearFilmWithFeatMLPPredictor, self).__init__(data, config, predictor_layers) def linear_layer(self, i, dim_i, dim_i_plus_1): return [LinearModule(dim_i, dim_i_plus_1), FilmWithFeatureModule(self. cl_features_dim, self.layer_dims[i + 1])] - + def get_batch(self, data, drug_drug_batch): drug_1s = drug_drug_batch[0][:, 0] # Edge-tail drugs in the batch @@ -546,10 +1070,10 @@ def get_batch(self, data, drug_drug_batch): class ShuffledBilinearLinFilmWithFeatMLPPredictor(ShuffledBilinearFilmWithFeatMLPPredictor): def __init__(self, data, config, predictor_layers): super(ShuffledBilinearLinFilmWithFeatMLPPredictor, self).__init__(data, config, predictor_layers) + self.bayesian_single_prior = config["bayesian_single_prior"] def linear_layer(self, i, dim_i, dim_i_plus_1): - return [LinearModule(dim_i, dim_i_plus_1), LinearFilmWithFeatureModule(self. cl_features_dim, - self.layer_dims[i + 1])] + return [LinearModule(dim_i, dim_i_plus_1), LinearFilmWithFeatureModule(self. cl_features_dim, self.layer_dims[i + 1])] ######################################################################################################################## @@ -557,7 +1081,7 @@ def linear_layer(self, i, dim_i, dim_i_plus_1): ######################################################################################################################## -class PartiallyShuffledBilinearMLPPredictor(BilinearMLPPredictor): +class PartiallyShuffledBilinearMLPPredictor(AdvancedBayesianBilinearMLPPredictor): def __init__(self, data, config, predictor_layers): prop_of_shuffled_drugs = config["prop_of_shuffled_drugs"] @@ -579,19 +1103,22 @@ def __init__(self, data, config, predictor_layers): class PartiallyShuffledBilinearFilmMLPPredictor(PartiallyShuffledBilinearMLPPredictor): def __init__(self, data, config, predictor_layers): super(PartiallyShuffledBilinearFilmMLPPredictor, self).__init__(data, config, predictor_layers) + self.bayesian_single_prior = config["bayesian_single_prior"] + def linear_layer(self, i, dim_i, dim_i_plus_1): return [LinearModule(dim_i, dim_i_plus_1), FilmModule(self.num_cell_lines, self.layer_dims[i + 1])] - - + class PartiallyShuffledBilinearFilmWithFeatMLPPredictor(PartiallyShuffledBilinearMLPPredictor): def __init__(self, data, config, predictor_layers): self. cl_features_dim = data.cell_line_features.shape[1] + self.bayesian_single_prior = config["bayesian_single_prior"] super(PartiallyShuffledBilinearFilmWithFeatMLPPredictor, self).__init__(data, config, predictor_layers) + def linear_layer(self, i, dim_i, dim_i_plus_1): return [LinearModule(dim_i, dim_i_plus_1), FilmWithFeatureModule(self. cl_features_dim, self.layer_dims[i + 1])] - + def get_batch(self, data, drug_drug_batch): drug_1s = drug_drug_batch[0][:, 0] # Edge-tail drugs in the batch @@ -608,8 +1135,136 @@ def get_batch(self, data, drug_drug_batch): class PartiallyShuffledBilinearLinFilmWithFeatMLPPredictor(PartiallyShuffledBilinearFilmWithFeatMLPPredictor): def __init__(self, data, config, predictor_layers): super(PartiallyShuffledBilinearLinFilmWithFeatMLPPredictor, self).__init__(data, config, predictor_layers) + self.bayesian_single_prior = config["bayesian_single_prior"] + def linear_layer(self, i, dim_i, dim_i_plus_1): - return [LinearModule(dim_i, dim_i_plus_1), LinearFilmWithFeatureModule(self. cl_features_dim, - self.layer_dims[i + 1])] + return [LinearModule(dim_i, dim_i_plus_1), LinearFilmWithFeatureModule(self. cl_features_dim, self.layer_dims[i + 1])] + +############################ +#Advanced Bayesian with one prior +############################ +class simpleBayesianBilinearMLPPredictor(torch.nn.Module): + def __init__(self, data, config, predictor_layers): + + super(simpleBayesianBilinearMLPPredictor, self).__init__() + + self.num_cell_lines = len(data.cell_line_to_idx_dict.keys()) + device_type = "cuda" if torch.cuda.is_available() else "cpu" + self.device = torch.device(device_type) + self.layer_dims = predictor_layers + + + self.merge_n_layers_before_the_end = config["merge_n_layers_before_the_end"] + self.merge_dim = self.layer_dims[-self.merge_n_layers_before_the_end - 1] + + self.bayesian_single_prior = config["bayesian_single_prior"] + + assert 0 < self.merge_n_layers_before_the_end < len(predictor_layers) + + layers_before_merge = [] + layers_after_merge = [] + + # Build early layers (before addition of the two embeddings) + + for i in range(len(self.layer_dims) - 1 - self.merge_n_layers_before_the_end): + layers_before_merge = self.add_layer( + layers_before_merge, + i, + self.layer_dims[i], + self.layer_dims[i + 1] + ) + + # Build last layers (after addition of the two embeddings) + + for i in range( + len(self.layer_dims) - 1 - self.merge_n_layers_before_the_end, + len(self.layer_dims) - 1, + ): + layers_after_merge = self.add_bayes_layer( + layers_after_merge, + i, + self.layer_dims[i], + self.layer_dims[i + 1] + ) + + + self.before_merge_mlp = nn.Sequential(*layers_before_merge) + self.after_merge_mlp = nn.Sequential(*layers_after_merge) + + # Number of bilinear transformations == the dimension of the layer at which the merge is performed + # Initialize weights close to identity + self.bilinear_weights = Parameter( + 1 / 100 * torch.randn((self.merge_dim, self.merge_dim, self.merge_dim)) + + torch.cat([torch.eye(self.merge_dim)[None, :, :]] * self.merge_dim, dim=0) + ) + self.bilinear_offsets = Parameter(1 / 100 * torch.randn((self.merge_dim))) + + self.allow_neg_eigval = config["allow_neg_eigval"] + if self.allow_neg_eigval: + self.bilinear_diag = Parameter(1 / 100 * torch.randn((self.merge_dim, self.merge_dim)) + 1) + + def forward(self, data, drug_drug_batch): + h_drug_1, h_drug_2, cell_lines = self.get_batch(data, drug_drug_batch) + + # Apply before merge MLP + h_1 = self.before_merge_mlp([h_drug_1, cell_lines])[0] + h_2 = self.before_merge_mlp([h_drug_2, cell_lines])[0] + + # compute = h_1.T . W.T.W . h_2 + h_1 = self.bilinear_weights.matmul(h_1.T).T + h_2 = self.bilinear_weights.matmul(h_2.T).T + + if self.allow_neg_eigval: + # Multiply by diagonal matrix to allow for negative eigenvalues + h_2 *= self.bilinear_diag + + # "Transpose" h_1 + h_1 = h_1.permute(0, 2, 1) + + # Multiplication + h_1_scal_h_2 = (h_1 * h_2).sum(1) + + # Add offset + h_1_scal_h_2 += self.bilinear_offsets + + comb = self.after_merge_mlp([h_1_scal_h_2, cell_lines])[0] + + return comb + + def get_batch(self, data, drug_drug_batch): + + drug_1s = drug_drug_batch[0][:, 0] # Edge-tail drugs in the batch + drug_2s = drug_drug_batch[0][:, 1] # Edge-head drugs in the batch + cell_lines = drug_drug_batch[1] # Cell line of all examples in the batch + + h_drug_1 = data.x_drugs[drug_1s] + h_drug_2 = data.x_drugs[drug_2s] + + return h_drug_1, h_drug_2, cell_lines + + def add_layer(self, layers, i, dim_i, dim_i_plus_1): + layers.extend(self.linear_layer(i, dim_i, dim_i_plus_1)) + if i != len(self.layer_dims) - 2: + layers.append(ReLUModule()) + + return layers + + def add_bayes_layer(self, layers, i, dim_i, dim_i_plus_1): + layers.extend(self.bayes_linear_layer(i, dim_i, dim_i_plus_1)) + + if i != len(self.layer_dims) - 2: + layers.append(ReLUModule()) + + # if self.sigmoid: + # if i == len(self.layer_dims) - 2: + # layers.append(ScaledSigmoid()) + + return layers + + def linear_layer(self, i, dim_i, dim_i_plus_1): + return [LinearModule(dim_i, dim_i_plus_1)] + + def bayes_linear_layer(self, i, dim_i, dim_i_plus_1): + return [SimpleBayesianLinearModule(dim_i, dim_i_plus_1)] \ No newline at end of file diff --git a/recover/train.py b/recover/train.py index 6b398ad..9bf239e 100644 --- a/recover/train.py +++ b/recover/train.py @@ -1,4 +1,5 @@ import torch +import torchbnn as bnn import os from torch.utils.data import DataLoader from recover.utils.utils import get_tensor_dataset, trial_dirname_creator @@ -8,9 +9,11 @@ import time import argparse import numpy as np +import pandas as pd import importlib from scipy import stats from scipy.stats import spearmanr +import torch.nn.functional as F ######################################################################################################################## @@ -55,6 +58,73 @@ def train_epoch(data, loader, model, optim): return summary_dict +# Bayesian Epoch loops +def train_epoch_bayesian(data, loader, model, optim, config): + + bayesian_single_prior = config["bayesian_single_prior"] + + model.train() + epoch_loss = 0 + loss_kl = 0 + + num_batches = len(loader) + batch = 1 + + all_mean_preds = [] + all_targets = [] + + for _, drug_drug_batch in enumerate(loader): + optim.zero_grad() + out = model.forward(data, drug_drug_batch) + + # Save all predictions and targets + all_mean_preds.extend(out.mean(dim=1).tolist()) + all_targets.extend(drug_drug_batch[2].tolist()) + + loss_mse = model.loss(out, drug_drug_batch) + + if bayesian_single_prior: + kl_loss_default = bnn.BKLLoss(reduction='mean', last_layer_only=False) + kl = kl_loss_default(model) + + else: + kl_loss_value = model.kl_loss() + kl = kl_loss_value + + kl_weight = pow(2, num_batches-batch)/(pow(2, num_batches)-1) + + # kl_weight = 0.01 + cost = loss_mse + kl_weight*kl + + cost.backward() + optim.step() + epoch_loss += loss_mse.item() + loss_kl += kl * kl_weight + + batch += 1 + + epoch_comb_r_squared = stats.linregress(all_mean_preds, all_targets).rvalue**2 + + a = np.array(all_mean_preds) + b = np.array(all_targets) + x = np.square(a-b) + epoch_mse = np.mean(x) + + # print("all_mean_preds: ", all_mean_preds) + summary_dict = { + # "loss_mean": epoch_loss / num_batches, + + "comb_r_squared": epoch_comb_r_squared, + # "mse": epoch_mse, + # "loss_mse": loss_mse.item(), + "loss_mean": epoch_loss / num_batches, + "loss_kl" : loss_kl / num_batches, + # "kl_weight": epoch_mse+kl.item(), + # "loss_kl": kl.item() * kl_weight, + } + + print("Training", summary_dict) + return summary_dict def eval_epoch(data, loader, model): model.eval() @@ -93,7 +163,6 @@ def eval_epoch(data, loader, model): return summary_dict, all_out - ######################################################################################################################## # Basic trainer ######################################################################################################################## @@ -151,6 +220,7 @@ def setup(self, config): batch_size=config["batch_size"] ) + # Initialize model self.model = config["model"](self.data, config) @@ -187,10 +257,11 @@ def step(self): self.train_loader, self.model, self.optim, + self.config ) - eval_metrics, _ = self.eval_epoch(self.data, self.valid_loader, self.model) - + eval_metrics, _= self.eval_epoch(self.data, self.valid_loader, self.model) + train_metrics = [("train/" + k, v) for k, v in train_metrics.items()] eval_metrics = [("eval/" + k, v) for k, v in eval_metrics.items()] metrics = dict(train_metrics + eval_metrics) @@ -213,17 +284,199 @@ def step(self): def save_checkpoint(self, checkpoint_dir): checkpoint_path = os.path.join(checkpoint_dir, "model.pth") torch.save(self.model.state_dict(), checkpoint_path) - return checkpoint_path + return checkpoint_dir def load_checkpoint(self, checkpoint_path): self.model.load_state_dict(torch.load(checkpoint_path)) - ######################################################################################################################## -# Active learning Trainer +# Bayesian Basic trainer ######################################################################################################################## +class BayesianBasicTrainer(tune.Trainable): + def setup(self, config): + print("Initializing regular training pipeline") + + self.batch_size = config["batch_size"] + self.bayesian_single_prior = config["bayesian_single_prior"] + print("What's the value. show me!", self.bayesian_single_prior) + + device_type = "cuda" if torch.cuda.is_available() else "cpu" + self.device = torch.device(device_type) + self.training_it = 0 + + # Initialize dataset + dataset = config["dataset"]( + fp_bits=config["fp_bits"], + fp_radius=config["fp_radius"], + cell_line=config["cell_line"], + study_name=config["study_name"], + in_house_data=config["in_house_data"], + rounds_to_include=config["rounds_to_include"], + ) + + self.patience_stop = config["stop"]["patience"] + self.max_iter = config["stop"]["training_iteration"] + + self.data = dataset.data.to(self.device) + + # If a score is the target, we store it in the ddi_edge_response attribute of the data object + if "target" in config.keys(): + possible_target_dicts = { + "bliss_max": self.data.ddi_edge_bliss_max, + "bliss_av": self.data.ddi_edge_bliss_av, + "css_av": self.data.ddi_edge_css_av, + } + self.data.ddi_edge_response = possible_target_dicts[config["target"]] + + torch.manual_seed(config["seed"]) + np.random.seed(config["seed"]) + + # Perform train/valid/test split. Test split is fixed regardless of the user defined seed + self.train_idxs, self.val_idxs, self.test_idxs = dataset.random_split(config) + + # Train loader + train_ddi_dataset = get_tensor_dataset(self.data, self.train_idxs) + + self.train_loader = DataLoader( + train_ddi_dataset, + batch_size=config["batch_size"] + ) + + # Valid loader + valid_ddi_dataset = get_tensor_dataset(self.data, self.val_idxs) + + self.valid_loader = DataLoader( + valid_ddi_dataset, + batch_size=config["batch_size"] + ) + + # Test loader + test_ddi_dataset = get_tensor_dataset(self.data, self.test_idxs) + + self.test_loader = DataLoader( + test_ddi_dataset, + batch_size=config["batch_size"] + ) + + + # Initialize model + self.model = config["model"](self.data, config) + + # Initialize model with weights from file + load_model_weights = config.get("load_model_weights", False) + if load_model_weights: + model_weights_file = config.get("model_weights_file") + model_weights = torch.load(model_weights_file, map_location="cpu") + self.model.load_state_dict(model_weights) + print("pretrained weights loaded") + else: + print("model initialized randomly") + + self.model = self.model.to(self.device) + print(self.model) + + # Initialize optimizer + self.optim = torch.optim.Adam( + self.model.parameters(), + lr=config["lr"], + weight_decay=config["weight_decay"], + ) + + self.train_epoch = config["train_epoch"] + self.eval_epoch = config["eval_epoch"] + + + + + self.patience = 0 + self.max_eval_r_squared = -1 + + def step(self): + + num_realizations = 10 + + train_metrics = self.train_epoch( + self.data, + self.train_loader, + self.model, + self.optim, + self.config + ) + + eval_metrics, _ = self.eval_epoch(self.data, self.valid_loader, self.model) + + # eval_metrics, _ = self.bayesian_eval_epoch(self.data, self.valid_loader, self.model) + + train_metrics = [("train/" + k, v) for k, v in train_metrics.items()] + eval_metrics = [("eval/" + k, v) for k, v in eval_metrics.items()] + + metrics = dict(train_metrics + eval_metrics) + + metrics["training_iteration"] = self.training_it + self.training_it += 1 + + # Compute patience + if metrics['eval/comb_r_squared'] > self.max_eval_r_squared: + self.patience = 0 + self.max_eval_r_squared = metrics['eval/comb_r_squared'] + else: + self.patience += 1 + + metrics['patience'] = self.patience + metrics['all_space_explored'] = 0 + + + if ((self.patience >= self.patience_stop) | (self.training_it > self.max_iter)): + test_result = {} + realization_results, result_synergy = self.eval_epoch(self.data, self.test_loader, self.model) + + drug_combinations_synergy = {'data': self.test_idxs} + test_metrics = dict([("test/" + k, [v]) for k, v in realization_results.items()]) + for i in range(num_realizations-1): + realization_results, new_synergy = self.eval_epoch(self.data, self.test_loader, self.model) + result_synergy = torch.cat((result_synergy, new_synergy), dim=1) + for k, v in realization_results.items(): + test_metrics["test/" + k].append(v) + + for key in test_metrics: + test_result[str(key)+ "/mean"] = np.mean(test_metrics[key]) + test_result[str(key)+ "/std"] = np.std(test_metrics[key]) + + + synergy_mean = list(torch.mean(result_synergy, dim=1).numpy()) + synergy_std = list(torch.std(result_synergy, dim=1).numpy()) + + + + metrics.update(dict(test_result)) # Add test results to output files + + + metrics['synergy_mean'] = list(synergy_mean) + metrics['synergy_std'] = list(synergy_std) + + print("Test Result:", test_result) + + + return metrics + + + def save_checkpoint(self, checkpoint_dir): + checkpoint_path = os.path.join(checkpoint_dir, "model.pth") + torch.save(self.model.state_dict(), checkpoint_path) + + return checkpoint_dir + + def load_checkpoint(self, checkpoint_path): + self.model.load_state_dict(torch.load(checkpoint_path)) + + +####################################################################################################################### +#Active learning Trainer +####################################################################################################################### + + class ActiveTrainer(BasicTrainer): """ Trainer class to perform active learning. Retrains models from scratch after each query. Uses early stopping @@ -236,6 +489,10 @@ def setup(self, config): self.acquire_n_at_a_time = config["acquire_n_at_a_time"] self.acquisition = config["acquisition"](config) self.n_epoch_between_queries = config["n_epoch_between_queries"] + self.num_realizations = config["num_realizations"] + + device_type = "cuda" if torch.cuda.is_available() else "cpu" + self.device = torch.device(device_type) # randomly acquire data at the beginning self.seen_idxs = self.train_idxs[:config["n_initial"]] @@ -267,11 +524,13 @@ def step(self): else: seen_metrics = {} - # Evaluate on valid set + # Evaluate on valid set eval_metrics, _ = self.eval_epoch(self.data, self.valid_loader, self.model) - + + # Score unseen examples unseen_metrics, unseen_preds = self.eval_epoch(self.data, self.unseen_loader, self.model) + active_scores = self.acquisition.get_scores(unseen_preds) @@ -337,6 +596,8 @@ def step(self): self.training_it += 1 return metrics + + def train_between_queries(self): # Create the train and early_stop loaders for this iteration @@ -383,10 +644,9 @@ def train_between_queries(self): for _ in range(self.n_epoch_between_queries): # Perform several training epochs. Save only metrics from the last epoch - train_metrics = self.train_epoch(self.data, train_loader, self.model, self.optim) - + train_metrics = self.train_epoch(self.data, train_loader, self.model, self.optim, self.config) early_stop_metrics, _ = self.eval_epoch(self.data, early_stop_loader, self.model) - + if early_stop_metrics["comb_r_squared"] > best_eval_r2: best_eval_r2 = early_stop_metrics["comb_r_squared"] print("best early stop r2", best_eval_r2) @@ -422,6 +682,233 @@ def update_loaders(self, seen_idxs, unseen_idxs): return seen_loader, unseen_loader +####################################################################################################################### +#Bayesian Active learning Trainer +####################################################################################################################### + +# class BayesianActiveTrainer(BayesianBasicTrainer): +# def setup(self, config): +# print("Initializing active training pipeline") +# super(BayesianActiveTrainer, self).setup(config) + +# self.acquire_n_at_a_time = config["acquire_n_at_a_time"] +# self.acquisition = config["acquisition"](config) +# self.n_epoch_between_queries = config["n_epoch_between_queries"] + +# # randomly acquire data at the beginning +# self.seen_idxs = self.train_idxs[:config["n_initial"]] +# self.unseen_idxs = self.train_idxs[config["n_initial"]:] +# self.immediate_regrets = torch.empty(0) + +# # Initialize variable that saves the last query +# self.last_query_idxs = self.seen_idxs + +# # Initialize dataloaders +# self.seen_loader, self.unseen_loader = self.update_loaders(self.seen_idxs, self.unseen_idxs) + +# # Get the set of top 1% most synergistic combinations +# one_perc = int(0.01 * len(self.unseen_idxs)) +# scores = self.data.ddi_edge_response[self.unseen_idxs] +# self.best_score = scores.max() +# self.top_one_perc = set(self.unseen_idxs[torch.argsort(scores, descending=True)[:one_perc]].numpy()) +# self.count = 0 + +# def step(self): +# # Check whether we have explored everything +# if len(self.unseen_loader) == 0: +# print("All space has been explored") +# return {"all_space_explored": 1, "training_iteration": self.training_it} + +# # Train on seen examples +# if len(self.seen_idxs) > 0: +# seen_metrics = self.train_between_queries() +# else: +# seen_metrics = {} + +# # Evaluate on valid set +# eval_metrics, _ = self.eval_epoch(self.data, self.valid_loader, self.model) + + +# # Score unseen examples +# unseen_metrics, unseen_preds = self.eval_epoch(self.data, self.unseen_loader, self.model) + + +# test_result = {} +# realization_results, result_synergy = self.eval_epoch(self.data, self.test_loader, self.model) + +# drug_combinations_synergy = {'data': self.test_idxs} +# test_metrics = dict([("test/" + k, [v]) for k, v in realization_results.items()]) +# for i in range(num_realizations-1): +# realization_results, new_synergy = self.eval_epoch(self.data, self.test_loader, self.model) +# result_synergy = torch.cat((result_synergy, new_synergy), dim=1) +# for k, v in realization_results.items(): +# test_metrics["test/" + k].append(v) + +# for key in test_metrics: +# test_result[str(key)+ "/mean"] = np.mean(test_metrics[key]) +# test_result[str(key)+ "/std"] = np.std(test_metrics[key]) + + +# synergy_mean = list(torch.mean(result_synergy, dim=1).numpy()) +# synergy_std = list(torch.std(result_synergy, dim=1).numpy()) + +# metrics.update(dict(test_result)) # Add test results to output files + +# metrics['synergy_mean'] = list(synergy_mean) +# metrics['synergy_std'] = list(synergy_std) + +# # Score unseen examples using acquisition method +# active_scores = self.acquisition.get_scores(metrics) +# # Convert to torch.tensor +# active_scores = torch.tensor(active_scores) + +# # Build summary +# seen_metrics = [("seen/" + k, v) for k, v in seen_metrics.items()] +# unseen_metrics = [("unseen/" + k, v) for k, v in unseen_metrics.items()] +# eval_metrics = [("eval/" + k, v) for k, v in eval_metrics.items()] + +# metrics = dict( +# seen_metrics +# + unseen_metrics +# + eval_metrics +# ) + +# # Acquire new data +# print("query data") +# query = self.unseen_idxs[torch.argsort(active_scores, descending=True)[:self.acquire_n_at_a_time]] + +# # Get the best score among unseen examples +# self.best_score = self.data.ddi_edge_response[self.unseen_idxs].max().detach().cpu() +# # remove the query from the unseen examples +# self.unseen_idxs = self.unseen_idxs[torch.argsort(active_scores, descending=True)[self.acquire_n_at_a_time:]] + +# # Add the query to the seen examples +# self.seen_idxs = torch.cat((self.seen_idxs, query)) +# metrics["seen_idxs"] = self.data.ddi_edge_idx[:, self.seen_idxs].detach().cpu().tolist() +# metrics["seen_idxs_in_dataset"] = self.seen_idxs.detach().cpu().tolist() + +# # Compute proportion of top 1% synergistic drugs which have been discovered +# query_set = set(query.detach().numpy()) +# self.count += len(query_set & self.top_one_perc) +# metrics["top"] = self.count / len(self.top_one_perc) + +# query_ground_truth = self.data.ddi_edge_response[query].detach().cpu() + +# query_pred_syn = unseen_preds[torch.argsort(active_scores, descending=True)[:self.acquire_n_at_a_time]] +# query_pred_syn = query_pred_syn.detach().cpu() + +# metrics["query_pred_syn_mean"] = query_pred_syn.mean().item() +# metrics["query_true_syn_mean"] = query_ground_truth.mean().item() + +# # Diversity metric +# metrics["n_unique_drugs_in_query"] = len(self.data.ddi_edge_idx[:, query].unique()) + +# # Get the quantiles of the distribution of true synergy in the query +# for q in np.arange(0, 1.1, 0.1): +# metrics["query_pred_syn_quantile_" + str(q)] = np.quantile(query_pred_syn, q) +# metrics["query_true_syn_quantile_" + str(q)] = np.quantile(query_ground_truth, q) + +# query_immediate_regret = torch.abs(self.best_score - query_ground_truth) +# self.immediate_regrets = torch.cat((self.immediate_regrets, query_immediate_regret)) + +# metrics["med_immediate_regret"] = self.immediate_regrets.median().item() +# metrics["log10_med_immediate_regret"] = np.log10(metrics["med_immediate_regret"]) +# metrics["min_immediate_regret"] = self.immediate_regrets.min().item() +# metrics["log10_min_immediate_regret"] = np.log10(metrics["min_immediate_regret"]) + +# # Update the dataloaders +# self.seen_loader, self.unseen_loader = self.update_loaders(self.seen_idxs, self.unseen_idxs) + +# metrics["training_iteration"] = self.training_it +# metrics["all_space_explored"] = 0 +# self.training_it += 1 + +# return metrics + +# def train_between_queries(self): +# # Create the train and early_stop loaders for this iteration +# iter_dataset = self.seen_loader.dataset +# train_length = int(0.8 * len(iter_dataset)) +# early_stop_length = len(iter_dataset) - train_length + +# train_dataset, early_stop_dataset = random_split(iter_dataset, [train_length, early_stop_length]) + +# train_loader = DataLoader( +# train_dataset, +# batch_size=self.batch_size, +# pin_memory=(self.device == "cpu"), +# shuffle=len(train_dataset) > 0, +# ) + +# early_stop_loader = DataLoader( +# early_stop_dataset, +# batch_size=self.batch_size, +# pin_memory=(self.device == "cpu"), +# shuffle=len(early_stop_dataset) > 0, +# ) + +# # Reinitialize model before training +# self.model = self.config["model"](self.data, self.config).to(self.device) + +# # Initialize model with weights from file +# load_model_weights = self.config.get("load_model_weights", False) +# if load_model_weights: +# model_weights_file = self.config.get("model_weights_file") +# model_weights = torch.load(model_weights_file, map_location="cpu") +# self.model.load_state_dict(model_weights) +# print("pretrained weights loaded") +# else: +# print("model initialized randomly") + +# # Reinitialize optimizer +# self.optim = torch.optim.Adam(self.model.parameters(), lr=self.config["lr"], +# weight_decay=self.config["weight_decay"]) + +# best_eval_r2 = float("-inf") +# patience_max = self.config["patience_max"] +# patience = 0 + +# for _ in range(self.n_epoch_between_queries): +# # Perform several training epochs. Save only metrics from the last epoch +# train_metrics = self.train_epoch(self.data, train_loader, self.model, self.optim) +# early_stop_metrics, _ = self.eval_epoch(self.data, early_stop_loader, self.model) + +# if early_stop_metrics["comb_r_squared"] > best_eval_r2: +# best_eval_r2 = early_stop_metrics["comb_r_squared"] +# print("best early stop r2", best_eval_r2) +# patience = 0 +# else: +# patience += 1 + +# if patience > patience_max: +# break + +# return train_metrics + +# def update_loaders(self, seen_idxs, unseen_idxs): +# # Seen loader +# seen_ddi_dataset = get_tensor_dataset(self.data, seen_idxs) + +# seen_loader = DataLoader( +# seen_ddi_dataset, +# batch_size=self.batch_size, +# pin_memory=(self.device == "cpu"), +# shuffle=len(seen_idxs) > 0, +# ) + +# # Unseen loader +# unseen_ddi_dataset = get_tensor_dataset(self.data, unseen_idxs) + +# unseen_loader = DataLoader( +# unseen_ddi_dataset, +# batch_size=self.batch_size, +# shuffle=False, +# pin_memory=(self.device == "cpu"), +# ) + +# return seen_loader, unseen_loader + + ######################################################################################################################## # Main train method @@ -434,14 +921,17 @@ def train(configuration): # Use tune ########################################### - ray.init(num_cpus=configuration["resources_per_trial"]["cpu"], - num_gpus=configuration["resources_per_trial"]["gpu"]) + ray.init( + num_cpus=configuration["resources_per_trial"]["cpu"], + num_gpus=configuration["resources_per_trial"]["gpu"], + ) time_to_sleep = 5 print("Sleeping for %d seconds" % time_to_sleep) time.sleep(time_to_sleep) print("Woke up.. Scheduling") + tune.run( configuration["trainer"], name=configuration["name"], diff --git a/requirements.txt b/requirements.txt index 88814f8..03c4dca 100644 --- a/requirements.txt +++ b/requirements.txt @@ -5,6 +5,7 @@ seaborn==0.11.0 tqdm scikit-learn==0.23.2 umap-learn -numpy +numpy==1.22.4 pandas scipy +torchbnn