Merge pull request #221 from alexhernandezgarcia/ccrystal

Crystal environment with continuous lattice parameters

config/env/ccube.yaml

@@ -12,7 +12,7 @@ n_dim: 2
 kappa: 1e-3
 # Policy
 min_incr: 0.1
-n_comp: 1
+n_comp: 2
 epsilon: 1e-6
 beta_params_min: 0.1
 beta_params_max: 100.0

config/env/crystals/ccrystal.yaml

@@ -0,0 +1,27 @@
+defaults:
+  - base
+
+_target_: gflownet.envs.crystals.ccrystal.CCrystal
+
+# Composition config
+id: ccrystal
+composition_kwargs:
+  elements: 89
+# Lattice parameters config
+lattice_parameters_kwargs:
+  min_length: 1.0
+  max_length: 350.0
+  min_angle: 50.0
+  max_angle: 150.0
+# Space group config
+space_group_kwargs:
+  space_groups_subset: null
+# Stoichiometry <-> space group check
+do_composition_to_sg_constraints: True
+self.do_sg_to_lp_constraints: True
+
+# Buffer
+buffer:
+  data_path: null
+  train: null
+  test: null

config/env/crystals/clattice_parameters.yaml

@@ -0,0 +1,43 @@
+defaults:
+  - base
+
+_target_: gflownet.envs.crystals.clattice_parameters.CLatticeParameters
+
+id: clattice_parameters
+
+# Lattice system
+lattice_system: triclinic
+# Allowed ranges of size and angles
+min_length: 1.0
+max_length: 350.0
+min_angle: 50.0
+max_angle: 150.0
+
+# Policy
+min_incr: 0.1
+n_comp: 2
+epsilon: 1e-6
+beta_params_min: 0.1
+beta_params_max: 100.0
+fixed_distribution:
+  beta_weights: 1.0
+  beta_alpha: 10.0
+  beta_beta: 10.0
+  bernoulli_bts_prob: 0.1
+  bernoulli_eos_prob: 0.1
+random_distribution:
+  beta_weights: 1.0
+  beta_alpha: 10.0
+  beta_beta: 10.0
+  bernoulli_bts_prob: 0.1
+  bernoulli_eos_prob: 0.1
+
+# Buffer
+buffer:
+  data_path: null
+  train: null
+  test:
+    type: grid
+    n: 900
+    output_csv: clp_test.csv
+    output_pkl: clp_test.pkl

config/env/crystals/crystal.yaml

@@ -7,6 +7,8 @@ _target_: gflownet.envs.crystals.crystal.Crystal
 id: crystal
 composition_kwargs:
   elements: 89
+  max_atoms: 20
+  max_atom_i: 16
 lattice_parameters_kwargs:
   min_length: 1.0
   max_length: 5.0

config/experiments/ccube/corners.yaml

@@ -40,18 +40,17 @@ gflownet:
     z_dim: 16
     lr_z_mult: 100
     n_train_steps: 10000
-  policy:
-    forward:
-      type: mlp
-      n_hid: 512
-      n_layers: 5
-      checkpoint: forward
-    backward:
-      type: mlp
-      n_hid: 512
-      n_layers: 5
-      shared_weights: False
-      checkpoint: backward
+
+# Policy
+policy:
+  forward:
+    type: mlp
+    n_hid: 128
+    n_layers: 2
+    checkpoint: forward
+  backward:
+    shared_weights: True
+    checkpoint: backward
 
 # WandB
 logger:

config/experiments/ccube/hyperparams_search_20230920_batch1.yaml

@@ -0,0 +1,145 @@
+# Shared config
+shared:
+  slurm: {}
+  script:
+    user: $USER
+    device: cpu
+    logger:
+      project_name: cube
+      do:
+        online: True
+      test:
+        period: 500
+        n: 900
+      checkpoints:
+        period: 10000
+    # Contiunuous Cube environment
+    env:
+      __value__: ccube
+      n_dim: 2
+      # Buffer
+      buffer:
+        data_path: null
+        train: null
+        test:
+          type: grid
+          n: 1000
+          output_csv: ccube_test.csv
+          output_pkl: ccube_test.pkl
+    # Proxy
+    proxy: corners
+    # GFlowNet config
+    gflownet:
+      __value__: trajectorybalance
+      random_action_prob: 0.1
+      optimizer:
+        batch_size:
+          forward: 100
+        lr: 0.0001
+        z_dim: 16
+        lr_z_mult: 100
+        n_train_steps: 10000
+    # Policy
+    +gflownet:
+      policy:
+        forward:
+          type: mlp
+          n_hid: 512
+          n_layers: 5
+          checkpoint: forward
+    # Use + to add new variables
+    +gflownet:
+      policy:
+        backward:
+          type: mlp
+          n_hid: 512
+          n_layers: 5
+          checkpoint: backward
+          shared_weights: False
+
+# Jobs
+jobs:
+  - slurm:
+      job_name: pigeonish
+    script:
+      env:
+        __value__: ccube
+        n_comp: 5
+        beta_params_min: 0.01
+        beta_params_max: 100.0
+        random_distr_params:
+          beta_weights: 1.0
+          beta_alpha: 100.0
+          beta_beta: 100.0
+          bernoulli_eos_prob: 0.7311
+          bernoulli_bts_prob: 0.7311
+  - slurm:
+      job_name: finch
+    script:
+      env:
+        __value__: ccube
+        n_comp: 5
+        beta_params_min: 0.1
+        beta_params_max: 100.0
+        random_distr_params:
+          beta_weights: 1.0
+          beta_alpha: 100.0
+          beta_beta: 100.0
+          bernoulli_eos_prob: 0.7311
+          bernoulli_bts_prob: 0.7311
+  - slurm:
+      job_name: dove
+    script:
+      env:
+        __value__: ccube
+        n_comp: 5
+        beta_params_min: 1
+        beta_params_max: 100.0
+        random_distr_params:
+          beta_weights: 1.0
+          beta_alpha: 100.0
+          beta_beta: 100.0
+          bernoulli_eos_prob: 0.7311
+          bernoulli_bts_prob: 0.7311
+  - slurm:
+      job_name: pine
+    script:
+      env:
+        __value__: ccube
+        n_comp: 5
+        beta_params_min: 0.01
+        beta_params_max: 1000.0
+        random_distr_params:
+          beta_weights: 1.0
+          beta_alpha: 100.0
+          beta_beta: 100.0
+          bernoulli_eos_prob: 0.7311
+          bernoulli_bts_prob: 0.7311
+  - slurm:
+      job_name: spruce
+    script:
+      env:
+        __value__: ccube
+        n_comp: 5
+        beta_params_min: 0.1
+        beta_params_max: 1000.0
+        random_distr_params:
+          beta_weights: 1.0
+          beta_alpha: 100.0
+          beta_beta: 100.0
+          bernoulli_eos_prob: 0.7311
+          bernoulli_bts_prob: 0.7311
+  - slurm:
+      job_name: fir
+    script:
+      env:
+        __value__: ccube
+        n_comp: 5
+        beta_params_min: 1
+        beta_params_max: 1000.0
+        random_distr_params:
+          beta_weights: 1.0
+          beta_alpha: 100.0
+          beta_beta: 100.0
+          bernoulli_eos_prob: 0.7311
+          bernoulli_bts_prob: 0.7311