Scripts for plotting figures in the paper. Links to the updated plots are on Notion
Command to run plotting script for Fig 3, 11-14:
PYTHONPATH=/home/mila/a/alexandra.volokhova/projects/gflownet python plots_iclm24.py --pkl_path /home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_fe/samples/gfn_iter50k_samples.pkl --random_pkl_path /home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_fe/samples/randominit_samples.pkl --target eform --no_suptitles
Command to run plotting script for Fig 4:
PYTHONPATH=/home/mila/a/alexandra.volokhova/projects/gflownet python plots_iclm24.py --pkl_path /home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_bg/samples/gfn_iter50k_samples.pkl --random_pkl_path /home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_bg/samples/randominit_samples.pkl --target bandgap --no_suptitles
Command to run plotting script for Fig 15:
PYTHONPATH=/home/mila/a/alexandra.volokhova/projects/gflownet python plots_iclm24.py --pkl_path /home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_density/samples/gfn_iter50k_samples.pkl --random_pkl_path /home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_density/samples/randominit_samples.pkl --target density --no_suptitles
Command to get Fig 5:
PYTHONPATH=/home/mila/a/alexandra.volokhova/projects/gflownet python scripts/crystal/plots_conditional_icml24.py --pkl_path=/home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_fe/samples/gfn_iter50k_samples.pkl --cond_dir_root=/home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_fe_conditional
TODOs:
[x] Fig 3: Violins FE
[x] Fig 4: Violins BG
[x] Fig 5: Violins FE restricted (waiting for samples)
[ ] Fig 10: Ehall (@alexhernandezgarcia I couldn't find how it was plotted before, do you remember?)
[x] Fig 11: Element frequencies FE
[x] Fig 12: Element frequencies binary FE
[x] Fig 13: SG FE
[x] Fig 14: LP FE
[x] Fig 15: Density
[x] Check whether the correct dataset is used
[x] Check that filtering gives the correct number of datapoints in the train and validation sets
[ ] Add densities to the train and validation data for violin plots for density
Scripts for plotting figures in the paper. Links to the updated plots are on Notion
Command to run plotting script for Fig 3, 11-14:
PYTHONPATH=/home/mila/a/alexandra.volokhova/projects/gflownet python plots_iclm24.py --pkl_path /home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_fe/samples/gfn_iter50k_samples.pkl --random_pkl_path /home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_fe/samples/randominit_samples.pkl --target eform --no_suptitlesCommand to run plotting script for Fig 4:
PYTHONPATH=/home/mila/a/alexandra.volokhova/projects/gflownet python plots_iclm24.py --pkl_path /home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_bg/samples/gfn_iter50k_samples.pkl --random_pkl_path /home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_bg/samples/randominit_samples.pkl --target bandgap --no_suptitlesCommand to run plotting script for Fig 15:
PYTHONPATH=/home/mila/a/alexandra.volokhova/projects/gflownet python plots_iclm24.py --pkl_path /home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_density/samples/gfn_iter50k_samples.pkl --random_pkl_path /home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_density/samples/randominit_samples.pkl --target density --no_suptitlesCommand to get Fig 5:
PYTHONPATH=/home/mila/a/alexandra.volokhova/projects/gflownet python scripts/crystal/plots_conditional_icml24.py --pkl_path=/home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_fe/samples/gfn_iter50k_samples.pkl --cond_dir_root=/home/mila/a/alexandra.volokhova/projects/gflownet/external/starling_fe_conditionalTODOs: