.gitignore
LICENSE
Makefile
README.md
docker-compose.yml
pyproject.toml
.github/workflows/ci.yml
.github/workflows/release.yml
chem_mrl/__init__.py
chem_mrl/constants.py
chem_mrl/load.py
chem_mrl/molecular_embedder.py
chem_mrl/molecular_fingerprinter.py
chem_mrl/similarity_functions.py
chem_mrl/util.py
chem_mrl.egg-info/PKG-INFO
chem_mrl.egg-info/SOURCES.txt
chem_mrl.egg-info/dependency_links.txt
chem_mrl.egg-info/requires.txt
chem_mrl.egg-info/top_level.txt
chem_mrl/benchmark/DatabaseBenchmark.py
chem_mrl/benchmark/__init__.py
chem_mrl/conf/base.yaml
chem_mrl/conf/genmol.yaml
chem_mrl/conf/model/chem_2d_mrl.yaml
chem_mrl/conf/model/chem_mrl.yaml
chem_mrl/conf/model/classifier.yaml
chem_mrl/conf/model/dice_loss_classifier.yaml
chem_mrl/evaluation/EmbeddingSimilarityEvaluator.py
chem_mrl/evaluation/LabelAccuracyEvaluator.py
chem_mrl/evaluation/__init__.py
chem_mrl/evaluation/utils.py
chem_mrl/losses/ClassifierLoss.py
chem_mrl/losses/TanimotoLoss.py
chem_mrl/losses/__init__.py
chem_mrl/models/LatentAttentionLayer.py
chem_mrl/models/__init__.py
chem_mrl/schemas/BaseConfig.py
chem_mrl/schemas/ChemMRLConfig.py
chem_mrl/schemas/ClassifierConfig.py
chem_mrl/schemas/Enums.py
chem_mrl/schemas/LatentAttentionConfig.py
chem_mrl/schemas/__init__.py
chem_mrl/tokenizers/__init__.py
chem_mrl/tokenizers/QuerySmilesTokenizerFast/QuerySmilesTokenizerFast.py
chem_mrl/tokenizers/QuerySmilesTokenizerFast/merges.txt
chem_mrl/tokenizers/QuerySmilesTokenizerFast/vocab.json
chem_mrl/tokenizers/SmilesTokenizerFast/SmilesTokenizerFast.py
chem_mrl/tokenizers/SmilesTokenizerFast/merges.txt
chem_mrl/tokenizers/SmilesTokenizerFast/vocab.json
chem_mrl/trainers/BaseTrainer.py
chem_mrl/trainers/ChemMrlTrainer.py
chem_mrl/trainers/ClassifierTrainer.py
chem_mrl/trainers/TrainerExecutor.py
chem_mrl/trainers/__init__.py
dataset/generate_genmol_fingerprint_similarity_dataset.py
dataset/molmim_dataset_augmentation.py
dataset/rapids-requirements.txt
dataset/safe_dataset_gen.py
dataset/util.py
dataset/genmol/README.md
dataset/genmol/__init__.py
dataset/genmol/genmol.py
dataset/genmol/library.py
dataset/genmol/optimizer.py
dataset/genmol/oracle.py
dataset/genmol/types.py
dataset/genmol/utils.py
docker/BenchmarkDB.Dockerfile
docker/init.sql
docker/postgresql.conf
examples/clustering/clustering.ipynb
scripts/benchmark_zinc_db.py
scripts/run_genmol.bash
scripts/seed_benchmarking_db.py
scripts/train_chem_mrl.py
tests/configs/test_base_config.py
tests/configs/test_classifer_config.py
tests/configs/test_latent_attention_config.py
tests/configs/test_mrl_config.py
tests/data/test_chem_mrl.parquet
tests/data/test_classification.parquet
tests/data/test_smiles_tokenizer_data.parquet
tests/models/test_latent_attention_layer.py
tests/tokenizers/test_query_smiles_tokenizer.py
tests/tokenizers/test_smiles_tokenizer.py
tests/trainers/constants.py
tests/trainers/test_chem_mrl_trainer.py
tests/trainers/test_classifier_trainer.py
third_party/MODIFICATIONS.md
third_party/THIRD_PARTY_LICENSES.md