Add config file for experiment with spacegroup first

config/experiments/crystals/albatross_sg_first.yaml

@@ -0,0 +1,110 @@
+# @package _global_
+
+defaults:
+  - override /env: crystals/ccrystal
+  - override /gflownet: trajectorybalance
+  - override /proxy: crystals/dave
+  - override /logger: wandb
+
+device: cpu
+
+# Environment
+env:
+  do_composition_to_sg_constraints: False,
+  do_sg_to_composition_constraints: True,
+  # do_sg_to_lp_constraints: True,
+  do_sg_before_composition: True,
+  composition_kwargs:
+    elements: [1, 3, 6, 7, 8, 9, 12, 14, 15, 16, 17, 26]
+    min_atoms: 2
+    max_atoms: 50
+    min_atom_i: 1
+    max_atom_i: 16
+    do_charge_check: True
+  space_group_kwargs:
+    space_groups_subset: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 25, 26, 29, 30, 31, 33, 36, 38, 40, 41, 43, 44, 46, 47, 51, 52, 53, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 69, 70, 71, 72, 74, 82, 84, 85, 86, 87, 88, 92, 99, 102, 107, 113, 114, 121, 122, 123, 126, 129, 131, 136, 137, 138, 139, 140, 141, 146, 147, 148, 150, 155, 156, 160, 161, 162, 163, 164, 166, 167, 176, 181, 185, 186, 187, 189, 192, 194, 198, 199, 205, 206, 216, 217, 220, 221, 224, 225, 227, 229, 230]
+  lattice_parameters_kwargs:
+    min_length: 0.9
+    max_length: 100.0
+    min_angle: 50.0
+    max_angle: 150.0
+    n_comp: 5
+    beta_params_min: 0.1
+    beta_params_max: 100.0
+    min_incr: 0.1
+    fixed_distr_params:
+      beta_weights: 1.0
+      beta_alpha: 10.0
+      beta_beta: 10.0
+      bernoulli_eos_prob: 0.1
+      bernoulli_bts_prob: 0.1
+    random_distr_params:
+      beta_weights: 1.0
+      beta_alpha: 10.0
+      beta_beta: 10.0
+      bernoulli_eos_prob: 0.1
+      bernoulli_bts_prob: 0.1
+  reward_func: boltzmann
+  reward_beta: 8
+  buffer:
+    replay_capacity: 0
+    test:
+      type: pkl
+      path: /home/mila/h/hernanga/gflownet/data/crystals/matbench_normed_l0.9-100_a50-150_val_12_SGinter_states_energy.pkl
+      output_csv: ccrystal_val.csv
+      output_pkl: ccrystal_val.pkl
+
+# GFlowNet hyperparameters
+gflownet:
+  random_action_prob: 0.1
+  optimizer:
+    batch_size:
+      forward: 10
+      backward_replay: -1
+    lr: 0.0001
+    z_dim: 16
+    lr_z_mult: 100
+    n_train_steps: 50000
+    lr_decay_period: 1000000
+  replay_sampling: weighted
+
+# Policy
+policy:
+  forward:
+    type: mlp
+    n_hid: 256
+    n_layers: 3
+    checkpoint: forward
+  backward:
+    type: mlp
+    n_hid: 256
+    n_layers: 3
+    shared_weights: False
+    checkpoint: backward
+
+# WandB
+logger:
+  lightweight: True
+  project_name: "crystal-gfn"
+  tags:
+    - gflownet
+    - crystals
+    - matbench
+    - workshop23
+  checkpoints:
+    period: 500
+  do:
+    online: true
+  test:
+    n_trajs_logprobs: 10
+    period: 500
+    n: 10
+    n_top_k: 5000
+    top_k: 100
+    top_k_period: -1
+
+# Hydra
+hydra:
+  run:
+    dir: ${user.logdir.root}/workshop23/discrete-matbench/${oc.env:SLURM_JOB_ID,local}/${now:%Y-%m-%d_%H-%M-%S}
+