src

Instructions

Quick Links

• Requirements
• Data and Checkpoints
• Usage
  • Principal Subgraph Extraction
  • Training
  • Property Optimization
  • Constrained Property Optimization
  • Guacamol Benchmarks
    • Distribution Learning
    • Goal-directed Benchmarks

Requirements

First install packages by:

pip install -r requirements.txt

then install pytorch by:

pip install torch==1.8.1+cu101 torchvision==0.9.1+cu101 torchaudio==0.8.1 -f https://download.pytorch.org/whl/torch_stable.html

Finally install pytorch_geometric:

pip install torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-1.8.1+cu101.html
pip install torch_geometric

Data and Checkpoints

We have provided the ZINC250K and QM9 dataset in PS-VAE/data as well as the train/valid/test splits used in our experiments. We also uploaded the checkpoints in our experiments to the Google Drive. If you want to use them or run the bash scripts of our experiments, please download and extract them to PS-VAE/ckpts.

Usage

Please add the root directory of our codes to the environment variable PYTHONPATH before running any python scripts below.

For example, if the path to our codes is ~/PS-VAE, then the following command is needed:

export PYTHONPATH=~/PS-VAE/src:$PYTHONPATH

We have also provided bash scripts of the experiments in the following sections at PS-VAE/scripts.

Principal Subgraph Extraction

python data/mol_bpe.py \
    --data /path/to/your/dataset \
    --output /path/to/vocabfile \
    --vocab_size size_of_the_vocabulary

We have provided the bash script for constructing a vocabulary of 300 principal subgraphs from the training set of ZINC250K at scripts/ps_extract.sh as an example.

We have also provided a polished version of the principal subgraph extraction algorithm in the directory ps, which we recommend you to use if you are only interested in the subgraph-level decomposition of molecules.

The vocabulary file produced by the codes ps has slight differences, therefore may not be compatible with the codes under the current folder.

Training

You can train your model as follows. The data will be automatically preprocessed on the first access and produce a processed_data.pkl in the same directory of the data. Afterwards the processed data will be automatically loaded instead of reprocessed. Here we use ZINC250K as the target dataset as an example. A predictor of QED and PlogP is trained jointly with the model. The bash script is provided at scripts/train.sh. You can also directly run python train.py for detailed description of each argument.

python train.py \
	--train_set ../data/zinc250k/train.txt \
	--valid_set ../data/zinc250k/valid.txt \
	--test_set ../data/zinc250k/test.txt \
	--vocab ../ckpts/zinc250k/prop_opt/zinc_bpe_300.txt \
	--batch_size 32 \
	--shuffle \
	--alpha 0.1 \
	--beta 0 \
	--max_beta 0.01 \
	--step_beta 0.002 \
	--kl_anneal_iter 1000 \
	--kl_warmup 0 \
	--lr 1e-3 \
	--save_dir zinc_exps/ckpt/yours \
	--grad_clip 10.0 \
	--epochs 6 \
	--gpus 0 \
	--props qed logp \
	--latent_dim 56 \
	--node_hidden_dim 300 \
	--graph_embedding_dim 400 \
	--patience 3

Property Optimization

You can generate molecules with optimized properties as follows. If you want to add multi-objective constraints, you can use a comma to split the properties (e.g. qed,logp). The checkpoint in ckpts/zinc250k/prop_opt/epoch5.ckpt is trained for qed and logp, which can be directly used for optimization of these two properties. The bash scripts for running the QED and PlogP optimization in our paper is located at scripts/qed_opt.sh and scripts/plogp_opt.sh, respectively.

python generate.py --eval \
  --ckpt /path/to/checkpoint \
  --props qed \
  --n_samples 10000 \
  --output_path qed.smi \
  --lr 0.1 \
  --max_iter 100 \
  --patience 3 \
  --target 2 \
  --cpus 8 \

Constrained Property Optimization

This task requires optimizing molecular properties under a similarity constraints to the starting molecule. We copy the 800 molecules with the lowest Penalized logP in the test set from the offical codes of JTVAE, just as the way GCPN does. We recommend the checkpoint in ckpts/zinc250k/constraint_prop_opt/epoch5.ckpt for this task. The bash script for running this experiment in our paper is located at scripts/constraint_prop_opt.sh.

python generate.py \
  --ckpt /path/to/checkpoint \
  --props logp \
  --n_samples 800 \
  --output_path cons_res \
  --lr 0.1 \
  --max_iter 80 \
  --constraint_optim \
  --zinc800_logp ../data/zinc250k/jtvae_zinc800_logp.smi \
  --cpus 8 \
  --gpus 0

Guacamol Benchmarks

To run the guacamol benchmarks, you need to install guacamol with pip:

pip install guacamol

Before running these benchmarks, please prepare a pretrained checkpoint on the target dataset. We have provided the checkpoints used in our paper in the ckpts folder.

Distribution Learning

You can run the distribution learning benchmarks as follows:

python guacamol_exps/distribution_learning.py \
  --ckpt /path/to/checkpoint \
  --gpu 0 \
  --output_dir results \
  --dist_file /path/to/train/set \

The corresponding bash script for test distribution learning on ZINC250K is located at scripts/guaca_dist.sh.

Goal-directed Benchmarks

To run the goal-directed benchmarks, please first train a predictor of these properties from the embeded molecular latent variable as follows:

python guacamol_exps/goal_directed/train.py \
  --train_set /path/to/train.txt \
  --valid_set /path/to/valid.txt \
  --save_dir /path/to/save/the/predictor \
  --shuffle \
  --batch_size 32 \
  --gpu 0 \
  --ckpt /path/to/pretrained/checkpoint

We have also provided the checkpoints of predictors used in our paper at ckpts/DATASET/DATASET_guaca_goal/predictor_epoch9.ckpt where DATASET=qm9 or zinc250k.

Then you can run the following command to test the performance on the goal-directed benchmarks:

python guacamol_exps/goal_directed/goal_directed_grad.py \
  --ckpt /path/to/pretrained/checkpoint \
  --pred_ckpt /path/to/predictor \
  --gpu 0 \
  --output_dir /path/to/save/results

The bash script of running the goal-directed benchmarks is provided at scripts/guaca_goal.sh.