├── .gitignore ├── LICENSE ├── README.md ├── create_slurm_scripts.py ├── design_baselines ├── __init__.py ├── autofocused_cbas │ ├── __init__.py │ ├── distribution_experiments.py │ ├── experiments.py │ ├── nets.py │ ├── relabel_experiments.py │ └── trainers.py ├── bo_qei │ ├── __init__.py │ ├── distribution_experiments.py │ ├── experiments.py │ ├── nets.py │ ├── relabel_experiments.py │ └── trainers.py ├── cbas │ ├── __init__.py │ ├── distribution_experiments.py │ ├── experiments.py │ ├── nets.py │ ├── relabel_experiments.py │ └── trainers.py ├── cli.py ├── cma_es │ ├── __init__.py │ ├── distribution_experiments.py │ ├── experiments.py │ ├── nets.py │ ├── relabel_experiments.py │ └── trainers.py ├── coms_cleaned │ ├── __init__.py │ ├── experiments.py │ ├── nets.py │ └── trainers.py ├── coms_original │ ├── __init__.py │ ├── experiments.py │ ├── nets.py │ └── trainers.py ├── data.py ├── gradient_ascent │ ├── __init__.py │ ├── distribution_experiments.py │ ├── distribution_mean_ensemble_experiments.py │ ├── distribution_min_ensemble_experiments.py │ ├── experiments.py │ ├── mean_ensemble_experiments.py │ ├── min_ensemble_experiments.py │ ├── nets.py │ ├── relabel_experiments.py │ ├── relabel_mean_ensemble_experiments.py │ ├── relabel_min_ensemble_experiments.py │ └── trainers.py ├── logger.py ├── mins │ ├── __init__.py │ ├── distribution_experiments.py │ ├── experiments.py │ ├── nets.py │ ├── relabel_experiments.py │ ├── replay_buffer.py │ ├── trainers.py │ └── utils.py ├── reinforce │ ├── __init__.py │ ├── distribution_experiments.py │ ├── experiments.py │ ├── nets.py │ ├── online_experiments.py │ ├── relabel_experiments.py │ └── trainers.py └── utils.py ├── environment.yml ├── fine-tuning ├── coms-chembl.sh ├── coms-nas.sh ├── coms-tf-bind-10.sh └── coms-tf-bind-8.sh ├── fixes └── __init__.py ├── install.sh ├── label_with_scores.py ├── process_nas_results.py ├── requirements.txt ├── scripts ├── coms-ant.sh ├── coms-chembl.sh ├── coms-dkitty.sh ├── coms-gfp.sh ├── coms-hopper-ablate-conservatism.sh ├── coms-hopper-demo-conservatism.sh ├── coms-hopper.sh ├── coms-nas.sh ├── coms-superconductor.sh ├── coms-tf-bind-10.sh ├── coms-tf-bind-8.sh ├── coms-utr-ablate-conservatism.sh ├── coms-utr-demo-conservatism.sh ├── coms-utr.sh ├── launch_chembl.sh ├── launch_demo.sh ├── launch_nas.sh └── launch_tf_bind_10.sh ├── setup.py └── test.sh /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaist-silab/design-baselines-fixes/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaist-silab/design-baselines-fixes/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: 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