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Out-of-the-box deep learning prediction of pharmaceutical properties by broadly learned knowledge-based molecular representations


Successful deep learning critically depends on the representation of the learned objects. Recent state-of-the-art pharmaceutical deep learning models successfully exploit graph-based de novo learning of molecular representations. Nonetheless, the combined potential of human expert knowledge of molecular representations and convolution neural networks has not been adequately explored for enhanced learning of pharmaceutical properties. Here we show that broader exploration of human-knowledge-based molecular representations enables more enhanced deep learning of pharmaceutical properties. By broad learning of 1,456 molecular descriptors and 16,204 fingerprint features of 8,506,205 molecules, a new feature-generation method MolMap was developed for mapping these molecular descriptors and fingerprint features into robust two-dimensional feature maps. Convolution-neural-network-based MolMapNet models were constructed for out-of-the-box deep learning of pharmaceutical properties, which outperformed the graph-based and other established models on most of the 26 pharmaceutically relevant benchmark datasets and a novel dataset. The MolMapNet learned important features that are consistent with the literature-reported molecular features.

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Fig. 1: MolMap feature-generation flowchart.
Fig. 2: MolMap multichannel descriptor and fingerprint Fmaps.
Fig. 3: MolMapNet deep learning architecture.

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Data availability

The full datasets and corresponding annotations are available on GitHub at and on Zenodo at Source data are provided with this paper.

Code availability

Codes for the MolMap and MolMapNet package and the parameters are available on GitHub and CodeOcean, together with the data used for testing the package, at and


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We appreciate the financial support from the National Key R&D Program of China, Synthetic Biology Research (2019YFA0905900), Shenzhen Municipal Government grants (no. 2019156, JCYJ20170413113448742 and no. 201901), Department of Science and Technology of Guangdong Province (no. 2017B030314083) and Singapore Academic Funds R-148-000-273-114. We thank P. J. Feng for his help on providing CYP450 data. We also thank S. Liang and X. Zeng for their help in data analysis and evaluations.

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Authors and Affiliations



Y.Z.C and W.X.S. designed the study and wrote the manuscript. W.X.S. and X.Z. performed the experiments and data analysis. Y.Y.J. and Y.Z. provided the experimental platform, F.Z., Y.T., C.Q. and Y.W. provided evaluation and suggestions. All authors contributed to the manuscript.

Corresponding authors

Correspondence to Yu Yang Jiang or Yu Zong Chen.

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The authors declare no competing interests.

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Peer review information Nature Machine Intelligence thanks the anonymous reviewers for their contribution to the peer review of this work.

Publisher’s note Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Extended data

Extended Data Fig. 1 The performance of the GCN/GAT models and the MolMapNet-OOTB model on 6 single-task benchmark datasets under 10 different splits.

MolMapNet-OOTB model is compared to the D-MPNN and AttentiveFP models, the 10 different random seeds 2, 16, 32, 64, 128, 256, 512, 1024, 2048, and 4096 were used for splitting the training set (0.8), validation set (0.1) and test set (0.1). a, 3 regression tasks: Malaria, ESOL, FreeSolv under random split. b, 3 classification tasks (BACE, BBBP, and HIV) under the scaffold-split.

Source data

Extended Data Fig. 2 The performance of the GCN/GAT models and the MolMapNet-OOTB model on 6 multi-task benchmarks under 10 different splits.

MolMapNet-OOTB model is compared to the D-MPNN and AttentiveFP models, the 10 different random seeds 2, 16, 32, 64, 128, 256, 512, 1024, 2048, and 4096 were used to split the training set (0.8), validation set (0.1) and test set (0.1). a, 3 classification tasks (Tox21, ToxCast, and SIDER) under random split. b, 3 high-data classification tasks (MUV, PCBA, and ChEMBL) under random split.

Source data

Extended Data Fig. 3 The performance of single-path MolMapNet-D, MolMapNet-F and dual-path MolMapNet-B models on 11 benchmarks.

a, 5 regression benchmark datasets of metric RMSE (ESOL, FreeSolv, Lipop, PDBbind-F, Malaria). b, 6 classification benchmark datasets of metric ROC_AUC (BACE, BBBP, HIV, ClinTox, SIDER, Tox21,). These benchmarks are split into training, validation and test set by using both MoleculeNet data-splits (labeled as, for example, ESOL-M) and AttentiveFP data-splits (labeled as, for example, ESOL-A). Note: the error bars represent standard error of the mean.

Source data

Extended Data Fig. 4 The performance of kNN and MolMapNet-F on the 5 classification tasks.

The 5 classification tasks are under the MoleculeNet data splits, both kNN and MolMapNet-F are based on three sets of fingerprints: PubChemFP, MACCSFP, and PharmacoErGFP (PubFP-MACFP-ErGFP), the error bars represent standard error of the mean.

Source data

Extended Data Fig. 5 Optimization of MolMapNet feature-generation parameters n_neighbors and min_dist using grid-search strategy.

The parameters n_neighbors and min_dist are in the range of 10~105 and 0~1 respectively, the three datasets ESOL, BACE, and Tox21 are split by the MoleculeNet data-splits method. a, optimization of MolMapNet-D model on the ESOL dataset, the performance was evaluated by RMSE of the validation set. b, optimization of MolMapNet-F model on the BACE dataset, the performance was evaluated by ROC-AUC of the validation set. c, optimization of MolMapNet-B model on the Tox21 dataset, the performance was evaluated by ROC-AUC of the validation set.

Source data

Extended Data Fig. 6 The TMAP visualization of the BACE training, validation, test and the novel ChEMBL set represented by the 1024-bit Morgan fingerprint(r=2).

a, the similarity distribution of the four sets in different color by TMAP36: the train_data, valid_data and test_data are the training (646 high potency inhibitors, 564 low potency inhibitors), validation (77 high potency inhibitors, 74 low potency inhibitors), and testing (50 high potency inhibitors, 102 low potency inhibitors) set split from the BACE benchmark dataset using the scaffold-split method, the novel_data is the novel ChEMBL set (216 BACE high potency inhibitors, 179 low potency inhibitors from the ChEMBL database). b, the distribution of the compounds with respect to activity type (BACE high potency inhibitors in green and low potency inhibitors in blue color), the interactive visualization is provided at:

Source data

Extended Data Fig. 7 The PCA of the latent features of the global max pooling (GMP) layer of the MolMapNet-D solubility model and the MolMapNet-F BACE inhibitor model.

a, the MolMapNet-D solubility model. b, the MolMapNet-F BACE inhibitor model. The MolMapNet-D solubility model was trained on the ESOL benchmark dataset using the AttentiveFP data-split. The MolMapNet-F BACE benchmark model was trained on the BACE dataset using the AttentiveFP data-split (scaffold split).

Source data

Extended Data Fig. 8 The important input-features of the MolMapNet-D solubility model trained on the ESOL dataset using the AttentiveFP data-split.

a, the feature importance score of the important features for the ESOL training vs. the test set. b, the attention map (the heatmap of the feature importance value). Features of higher positive scores are of higher importance. Features of negative score adversely affect model performance. The top important features are Estate, Charge, Matrix and several other descriptors concentrated in the specific red, orange, and bright green regions in b.

Source data

Extended Data Fig. 9 The important input-features of the BACE inhibitor classification MolMapNet-F model.

a, the feature importance score of the important features for the BACE training vs. test set (the Pearson correlation coefficient between the two sets is 0.887). and the model attention map (the heatmap of the feature importance value, the smarts patterns of the fingerprint features in the six annotated groups are provided in Supplementary Table 8). b, the three groups of the important fingerprints. c, the proportion of the top 50 important features and the bottom 50 features in the BACE high potency and low potency inhibitors.

Source data

Extended Data Fig. 10 The average importance of the atoms and bonds of the BACE inhibitors of two molecular scaffolds in the BACE benchmark dataset.

The two molecular scaffolds of BACE inhibitors are 2-aminoquinoline44 and 2-aminobenzimidazole45, the atoms and bonds of each inhibitor are color-highlighted based on the presence of top50 important features (green color indicates higher average importance, red color lower importance), and their bioactivity in pIC50 values are provided. Compounds with higher portions of the important features (green) tend to have higher activity values. The substructures in the dotted circles are consistent with literature-reported structure-activity relationships of BACE inhibitors in previous study44.

Supplementary information

Supplementary Information

Supplementary Figs. 1–11, Tables 1–9 and Methods 1–5.

Source data

Source Data Fig. 1

The embedding coordinates data and grid assignment coordinates of the feature points.

Source Data Fig. 2

Source data of aspirin and analogue feature maps.

Source Data Extended Data Fig. 1

Raw data of the boxplot and mean values.

Source Data Extended Data Fig. 2

Raw data of the boxplot and mean values.

Source Data Extended Data Fig. 3

The MolMapNet OOTB and MolMapNet OPT model performance data.

Source Data Extended Data Fig. 4

The MolMapNet-F and kNN model performance data.

Source Data Extended Data Fig. 5

The grid search results data.

Source Data Extended Data Fig. 6

The coordinates of the TMAP results, also includes the relevant data: the novel and common BACE data from ChEMBL and the collected clinical BACE drugs.

Source Data Extended Data Fig. 7

The PCA results data of the outputs of GMP layers.

Source Data Extended Data Fig. 8

The feature importance source data of the figure.

Source Data Extended Data Fig. 9

The feature importance data and the statistical proportion of these feature points.

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Shen, W.X., Zeng, X., Zhu, F. et al. Out-of-the-box deep learning prediction of pharmaceutical properties by broadly learned knowledge-based molecular representations. Nat Mach Intell 3, 334–343 (2021).

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