Merge branch 'reinvent.3.1'

running_modes/curriculum_learning/logging/base_curriculum_logger.py

@@ -46,7 +46,7 @@ def save_checkpoint(self, step, scaffold_filter, agent):
         actual_step = step + 1
         if self._log_config.logging_frequency > 0 and actual_step % self._log_config.logging_frequency == 0:
             self.save_diversity_memory(scaffold_filter)
-            agent.save_to_file(os.path.join(self._log_config.result_folder, f'Agent.{actual_step}.ckpt'))
+            agent.save(os.path.join(self._log_config.result_folder, f'Agent.{actual_step}.ckpt'))
 
     @abstractmethod
     def save_final_state(self, agent, scaffold_filter):

running_modes/reinforcement_learning/scoring_strategy/lib_invent_scoring_strategy.py

@@ -19,15 +19,15 @@ def __init__(self, strategy_configuration: LibInventScoringStrategyConfiguration
         self.reaction_filter = ReactionFilter(strategy_configuration.reaction_filter)
 
     def evaluate(self, sampled_sequences: List[SampledSequencesDTO], step) -> FinalSummary:
-        score_summary = self._apply_scoring_function(sampled_sequences)
+        score_summary = self._apply_scoring_function(sampled_sequences, step)
 
         score_summary.total_score = self.diversity_filter.update_score(score_summary, sampled_sequences, step)
         return score_summary
 
-    def _apply_scoring_function(self, sampled_sequences: List[SampledSequencesDTO]) -> FinalSummary:
+    def _apply_scoring_function(self, sampled_sequences: List[SampledSequencesDTO], step:int) -> FinalSummary:
         molecules = self._join_scaffolds_and_decorations(sampled_sequences)
         smiles = [self._conversion.mol_to_smiles(molecule) if molecule else "INVALID" for molecule in molecules]
-        final_score: FinalSummary = self.scoring_function.get_final_score(smiles)
+        final_score: FinalSummary = self.scoring_function.get_final_score_for_step(smiles, step)
         final_score = self._apply_reaction_filters(molecules, final_score)
         return final_score
 

running_modes/reinforcement_learning/scoring_strategy/link_invent_scoring_strategy.py

@@ -13,12 +13,12 @@ def __init__(self, strategy_configuration: ScoringStrategyConfiguration, diversi
         super().__init__(strategy_configuration, diversity_filter, logger)
 
     def evaluate(self, sampled_sequences: List[SampledSequencesDTO], step) -> FinalSummary:
-        score_summary = self._apply_scoring_function(sampled_sequences)
+        score_summary = self._apply_scoring_function(sampled_sequences, step)
         score_summary = self._clean_scored_smiles(score_summary)
         score_summary.total_score = self.diversity_filter.update_score(score_summary, sampled_sequences, step)
         return score_summary
 
-    def _apply_scoring_function(self, sampled_sequences: List[SampledSequencesDTO]) -> FinalSummary:
+    def _apply_scoring_function(self, sampled_sequences: List[SampledSequencesDTO], step) -> FinalSummary:
         molecules = self._join_linker_and_warheads(sampled_sequences, keep_labels=True)
         smiles = []
         for idx, molecule in enumerate(molecules):
@@ -33,7 +33,7 @@ def _apply_scoring_function(self, sampled_sequences: List[SampledSequencesDTO])
                                         f'\n\toutput: {sampled_sequences[idx].output}\n')
             finally:
                 smiles.append(smiles_str)
-        final_score: FinalSummary = self.scoring_function.get_final_score(smiles)
+        final_score: FinalSummary = self.scoring_function.get_final_score_for_step(smiles, step)
         return final_score
 
     def _join_linker_and_warheads(self, sampled_sequences: List[SampledSequencesDTO], keep_labels=False):

running_modes/sampling/logging/local_sampling_logger.py

@@ -18,9 +18,6 @@ def log_message(self, message: str):
     def timestep_report(self, smiles: [], likelihoods: np.array):
         self._log_timestep(smiles, likelihoods)
 
-    def __del__(self):
-        self._summary_writer.close()
-
     def _log_timestep(self, smiles: np.array, likelihoods: np.array):
         valid_smiles_fraction = fraction_valid_smiles(smiles)
         fraction_unique_entries = self._get_unique_entires_fraction(likelihoods)

running_modes/transfer_learning/logging/local_transfer_learning_logger.py

@@ -16,9 +16,6 @@ def __init__(self, configuration: GeneralConfigurationEnvelope):
         super().__init__(configuration)
         self._summary_writer = SummaryWriter(log_dir=self._log_config.logging_path)
 
-    def __del__(self):
-        self._summary_writer.close()
-
     def log_out_input_configuration(self):
         file = os.path.join(self._log_config.logging_path, "input.json")
         jsonstr = json.dumps(self._configuration, default=lambda x: x.__dict__, sort_keys=True, indent=4,

running_modes/validation/logging/remote_validation_logger.py

@@ -2,11 +2,15 @@
 
 from running_modes.configurations.general_configuration_envelope import GeneralConfigurationEnvelope
 from running_modes.validation.logging.base_validation_logger import BaseValidationLogger
+import running_modes.utils.configuration as utils_log
+
+from running_modes.configurations.logging import get_remote_logging_auth_token
 
 
 class RemoteValidationLogger(BaseValidationLogger):
     def __init__(self, configuration: GeneralConfigurationEnvelope):
         super().__init__(configuration)
+        self._is_dev = utils_log._is_development_environment()
 
     def log_message(self, message: str):
         data = {"valid": self.model_is_valid, "message": message}
@@ -15,13 +19,19 @@ def log_message(self, message: str):
     def _notify_server(self, data, to_address):
         """This is called every time we are posting data to server"""
         try:
+            headers = {
+                'Accept': 'application/json', 'Content-Type': 'application/json',
+                'Authorization': get_remote_logging_auth_token()
+            }
             self._common_logger.warning(f"posting to {to_address}")
-            response = requests.post(to_address, data=data)
+            response = requests.post(to_address, json=data, headers=headers)
 
             if response.status_code == requests.codes.ok:
                 self._common_logger.info(f"SUCCESS: {response.status_code}")
+                self._common_logger.info(response.content)
             else:
                 self._common_logger.info(f"PROBLEM: {response.status_code}")
+                self._common_logger.exception(data, exc_info=False)
         except Exception as e:
             self._common_logger.exception("Exception occurred", exc_info=True)
             self._common_logger.exception(f"Attempted posting the following data:")