├── .gitignore ├── LICENSE ├── README.md ├── bitseq └── run.py ├── hypergrid ├── algorithms │ ├── __init__.py │ ├── sac.py │ ├── soft_dqn.py │ ├── torchrl_buffer.py │ └── utils.py ├── experiments │ ├── config │ │ ├── algo.py │ │ ├── general.py │ │ └── hypergrid.py │ ├── train_baseline.py │ ├── train_perfect.py │ ├── train_sac.py │ ├── train_softdqn.py │ ├── train_uniform.py │ └── utils.py └── run_hypergrid_exp.py ├── mols ├── LICENSE_COPY ├── configs │ ├── algorithm │ │ └── soft_dqn.yaml │ ├── environment │ │ └── block_mol.yaml │ └── soft_dqn.yaml ├── data │ ├── blocks_PDB_105.json │ ├── docked_mols.h5.gz │ ├── pretrained_proxy │ │ ├── best_params.pkl.gz │ │ ├── info.pkl.gz │ │ └── params.pkl.gz │ ├── seh │ │ ├── 4jnc │ │ │ ├── 4jnc.nohet.aligned.pdbqt │ │ │ ├── 4jnc.pdb │ │ │ ├── lig.pdb │ │ │ └── rec.pdb │ │ └── seh_chembl.csv │ └── some_mols_U_1k.pkl.gz ├── gflownet.py ├── model_atom.py ├── model_block.py ├── model_fingerprint.py ├── mol_mdp_ext.py ├── soft_dqn.py └── utils │ ├── __init__.py │ ├── chem.py │ ├── dataset.py │ ├── metrics.py │ ├── molMDP.py │ └── proxy.py ├── requirements.txt └── requirements_mols.txt /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/README.md -------------------------------------------------------------------------------- /bitseq/run.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/bitseq/run.py -------------------------------------------------------------------------------- /hypergrid/algorithms/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/hypergrid/algorithms/__init__.py -------------------------------------------------------------------------------- /hypergrid/algorithms/sac.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/hypergrid/algorithms/sac.py -------------------------------------------------------------------------------- /hypergrid/algorithms/soft_dqn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/hypergrid/algorithms/soft_dqn.py -------------------------------------------------------------------------------- /hypergrid/algorithms/torchrl_buffer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/hypergrid/algorithms/torchrl_buffer.py -------------------------------------------------------------------------------- /hypergrid/algorithms/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/hypergrid/algorithms/utils.py -------------------------------------------------------------------------------- /hypergrid/experiments/config/algo.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/hypergrid/experiments/config/algo.py -------------------------------------------------------------------------------- /hypergrid/experiments/config/general.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/hypergrid/experiments/config/general.py -------------------------------------------------------------------------------- /hypergrid/experiments/config/hypergrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/hypergrid/experiments/config/hypergrid.py -------------------------------------------------------------------------------- /hypergrid/experiments/train_baseline.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/hypergrid/experiments/train_baseline.py -------------------------------------------------------------------------------- /hypergrid/experiments/train_perfect.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/hypergrid/experiments/train_perfect.py -------------------------------------------------------------------------------- /hypergrid/experiments/train_sac.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/hypergrid/experiments/train_sac.py -------------------------------------------------------------------------------- /hypergrid/experiments/train_softdqn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/hypergrid/experiments/train_softdqn.py -------------------------------------------------------------------------------- /hypergrid/experiments/train_uniform.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/hypergrid/experiments/train_uniform.py -------------------------------------------------------------------------------- /hypergrid/experiments/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/hypergrid/experiments/utils.py -------------------------------------------------------------------------------- /hypergrid/run_hypergrid_exp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/hypergrid/run_hypergrid_exp.py -------------------------------------------------------------------------------- /mols/LICENSE_COPY: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/LICENSE_COPY -------------------------------------------------------------------------------- /mols/configs/algorithm/soft_dqn.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/configs/algorithm/soft_dqn.yaml -------------------------------------------------------------------------------- /mols/configs/environment/block_mol.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/configs/environment/block_mol.yaml -------------------------------------------------------------------------------- /mols/configs/soft_dqn.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/configs/soft_dqn.yaml -------------------------------------------------------------------------------- /mols/data/blocks_PDB_105.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/data/blocks_PDB_105.json -------------------------------------------------------------------------------- /mols/data/docked_mols.h5.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/data/docked_mols.h5.gz -------------------------------------------------------------------------------- /mols/data/pretrained_proxy/best_params.pkl.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/data/pretrained_proxy/best_params.pkl.gz -------------------------------------------------------------------------------- /mols/data/pretrained_proxy/info.pkl.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/data/pretrained_proxy/info.pkl.gz -------------------------------------------------------------------------------- /mols/data/pretrained_proxy/params.pkl.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/data/pretrained_proxy/params.pkl.gz -------------------------------------------------------------------------------- /mols/data/seh/4jnc/4jnc.nohet.aligned.pdbqt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/data/seh/4jnc/4jnc.nohet.aligned.pdbqt -------------------------------------------------------------------------------- /mols/data/seh/4jnc/4jnc.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/data/seh/4jnc/4jnc.pdb -------------------------------------------------------------------------------- /mols/data/seh/4jnc/lig.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/data/seh/4jnc/lig.pdb -------------------------------------------------------------------------------- /mols/data/seh/4jnc/rec.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/data/seh/4jnc/rec.pdb -------------------------------------------------------------------------------- /mols/data/seh/seh_chembl.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/data/seh/seh_chembl.csv -------------------------------------------------------------------------------- /mols/data/some_mols_U_1k.pkl.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/data/some_mols_U_1k.pkl.gz -------------------------------------------------------------------------------- /mols/gflownet.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/gflownet.py -------------------------------------------------------------------------------- /mols/model_atom.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/model_atom.py -------------------------------------------------------------------------------- /mols/model_block.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/model_block.py -------------------------------------------------------------------------------- /mols/model_fingerprint.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/model_fingerprint.py -------------------------------------------------------------------------------- /mols/mol_mdp_ext.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/mol_mdp_ext.py -------------------------------------------------------------------------------- /mols/soft_dqn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/soft_dqn.py -------------------------------------------------------------------------------- /mols/utils/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mols/utils/chem.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/utils/chem.py -------------------------------------------------------------------------------- /mols/utils/dataset.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/utils/dataset.py -------------------------------------------------------------------------------- /mols/utils/metrics.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/utils/metrics.py -------------------------------------------------------------------------------- /mols/utils/molMDP.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/utils/molMDP.py -------------------------------------------------------------------------------- /mols/utils/proxy.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/mols/utils/proxy.py -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/requirements.txt -------------------------------------------------------------------------------- /requirements_mols.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/d-tiapkin/gflownet-rl/HEAD/requirements_mols.txt --------------------------------------------------------------------------------