[WIP] Crystals plots icml24

[AlexandraVolokhova]

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