.flake8
.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/device_manager.py
chem_mrl/molecular_embedder.py
chem_mrl/molecular_fingerprinter.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/configs/ArgParseHelper.py
chem_mrl/configs/BaseConfig.py
chem_mrl/configs/ClassifierConfig.py
chem_mrl/configs/MrlConfig.py
chem_mrl/configs/__init__.py
chem_mrl/configs/types.py
chem_mrl/datasets/PandasDataFrameDataset.py
chem_mrl/datasets/__init__.py
chem_mrl/evaluation/EmbeddingSimilarityEvaluator.py
chem_mrl/evaluation/LabelAccuracyEvaluator.py
chem_mrl/evaluation/__init__.py
chem_mrl/evaluation/utils.py
chem_mrl/losses/AdaptiveLayerLoss.py
chem_mrl/losses/ClassifierLoss.py
chem_mrl/losses/Matryoshka2dLoss.py
chem_mrl/losses/MatryoshkaLoss.py
chem_mrl/losses/TanimotoLoss.py
chem_mrl/losses/__init__.py
chem_mrl/tokenizers/__init__.py
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/bionemo-requirements.txt
dataset/process_all_smiles_datasets.py
dataset/rapids-requirements.txt
docker/BenchmarkDB.Dockerfile
docker/init.sql
docker/postgresql.conf
examples/clustering/clustering.ipynb
examples/isomer_design/constants.py
examples/isomer_design/hyperparameter_search_isomer_design_classifier.py
scripts/benchmark_zinc_db.py
scripts/hyperparameter_search_chem_mrl.py
scripts/seed_benchmarking_db.py
scripts/train_chem_mrl.py
scripts/train_classifier.py
tests/configs/test_base_config.py
tests/configs/test_classifer_config.py
tests/configs/test_mrl_config.py
tests/data/test_chem_mrl.parquet
tests/data/test_classification.parquet
tests/data/test_fixed_smiles_tokenizer_data.parquet
tests/tokenizers/test_fixed_smiles_tokenizer.py
tests/trainers/constants.py
tests/trainers/test_chem_mrl_trainer.py
tests/trainers/test_classifier_trainer.py