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Property Prediction with Neural Networks on Raw Molecular Graphs

This code is the basis of two works carried out at AstraZeneca:

The thesis is richer in technical detail but is not peer reviewed and contains an erroneously generated result for the ESOL dataset. The paper contains a more thorough and carefully generated collection of results.

Related work

The four most important related papers are:

  • Gated Graph Sequence Neural Networks presents a graph neural network used as baseline in the present work as well as in that of the paper below
  • Neural Message Passing for Quantum Chemistry defines the MPNN framework for graph neural networks, implemented in this code as the abstract class SummationMPNN
  • Graph Attention Networks presents a model for node classification with a message aggregation step that does not fit within the MPNN framework but does fit within the slightly more general framework implemented as the abstract AggregationMPNN class, and may be seen as a computationally lighter variant to that of the present work's attention models
  • Analyzing Learned Molecular Representations for Property Prediction presents a modification of the MPNN framework investigated in parallel in my thesis work, namely to message pass in the graph defined by the edge-adjacency matrix before aggregating the states of the directed edges into the corresponding node to be able to carry out an MPNN-style readout step

The last-mentioned paper's model can be implemented by extending the abstract class EMN, which notably also permits models with other message aggregation schemes than simple summation.

Install dependencies

The code requires torch, rdkit and sklearn. Create a conda environment and install them for example by doing:

$ conda create python=3.6.8 -p ~/gnnenv
$ source activate ~/gnnenv/
$ conda install pytorch=1.0.1 cudatoolkit=9.0 -c pytorch
$ conda install rdkit=2018.09.1.0 -c rdkit
$ conda install scikit-learn=0.20.2

Note that the above versions are the very specific ones I used. It may well be possible to relax the constraints. If you already have a conda environment with the three packages, you could first try to run the code with that.

If you want to use the tensorboard logging option you also need to install tensorboardX in your torch environment and tensorboard in any environment.


To see available models, do:

$ python -h

To see all options available when training for example the GGNN model, do:

$ python GGNN -h

A command line for training a model with some specific options may look like:

$ python ENNS2V --train-set toydata/piece-of-tox21-train.csv.gz --valid-set toydata/piece-of-tox21-valid.csv.gz --test-set toydata/piece-of-tox21-test.csv.gz --loss MaskedMultiTaskCrossEntropy --score roc-auc --s2v-lstm-computations 9 --out-hidden-dim 150 --logging more --epochs 20 --learn-rate 0.0001

To run a training session on your own data files, study the examples in toydata/ to understand how to format them. For classification data -1 represents negative, 0 missing and +1 positive.

Using a saved model for prediction on new compounds

Use the --savemodel flag when starting the training:

$ python GGNN --epochs 3 --train-set toydata/piece-of-tox21-train.csv.gz --valid-set toydata/piece-of-tox21-valid.csv.gz --test-set toydata/piece-of-tox21-test.csv.gz --savemodel

After training is finished, a file in savedmodels/ will contain the model in the state it was when it showed the highest validation scores. Use it to make predictions on new data by doing:

$ python --modelpath savedmodels/GGNN2019-02-22\ 12\:16\:17.432742 --score roc-auc --datapath toydata/piece-of-tox21-train-for-prediction.csv.gz

(Replace GGNN2019-02-22\ 12:16:17.432742 with your newly saved file.) Note that the same --score argument as used when training need to be supplied for correct output scaling. The predictions are printed to stdout in csv format. To store it to a file, add e.g. > predictions.csv to the end of the command.

What are good hyperparameters?

For some hints, see the comments to the default hyperparameter dictionaries in

Command line examples


$ python ENNS2V --train-set toydata/piece-of-esol.csv.gz --valid-set toydata/piece-of-esol.csv.gz --test-set toydata/piece-of-esol.csv.gz --loss MSE --score RMSE --s2v-lstm-computations 9 --out-hidden-dim 150 --logging more --epochs 20 --learn-rate 0.0001

Submitting a job to slurm (if available):

$ PYTHONUNBUFFERED=1 srun -t 60 -c 2 --mem 20g -p gpu --gres gpu:1 python AttentionGGNN --cuda

--mem 20g is conservative enough to never run out of memory. -t depends entirely on dataset, epochs and model.


To run all tests, do:

$ python -m unittest discover --verbose

For a specific one, do:

$ python -m unittest tests.test_example --verbose
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