Unverified Commit c7fe9403 authored by Suzukazole's avatar Suzukazole
Browse files

update paper

parent a84aa722
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+4 −6
Original line number Diff line number Diff line
@@ -59,9 +59,7 @@ class _USPTOLoader(_MolnetLoader):
      logger.info("Dataset download complete.")

    loader = dc.data.CSVLoader(
        tasks=self.tasks,
        feature_field="reactions",
        featurizer=self.featurizer)
        tasks=self.tasks, feature_field="reactions", featurizer=self.featurizer)

    return loader.create_dataset(dataset_file, shard_size=8192)

@@ -81,7 +79,7 @@ def load_uspto(

  USPTO is a dataset of over 1.8 Million organic chemical reactions extracted
  from US patents and patent applications. The dataset contains the reactions
  in the form of reaction SMILES, which have the general form:
  in the form of reaction SMILES, which have the general format:
  reactant>reagent>product.

  Molnet provides ability to load subsets of the USPTO dataset namely MIT,
@@ -143,7 +141,7 @@ def load_uspto(
         uncertainty-calibrated chemical reaction prediction.
         ACS central science, 5(9), 1572-1583.
  .. [3] Somnath, V. R., Bunne, C., Coley, C. W., Krause, A., & Barzilay, R.
         (2020). Learning Graph Models for Template-Free Retrosynthesis.
         (2020). Learning Graph Models for Retrosynthesis Prediction.
         arXiv preprint arXiv:2006.07038.
  .. [4] Dai, H., Li, C., Coley, C. W., Dai, B., & Song, L. (2020).
         Retrosynthesis prediction with conditional graph logic network.