diff --git a/descriptor_role.ipynb b/descriptor_role.ipynb
index b914182b3d0ecb361ee823e0b450066ddad3fe80..96e12bef360dbd11189076009bf4981e08343901 100644
--- a/descriptor_role.ipynb
+++ b/descriptor_role.ipynb
@@ -66,11 +66,11 @@
},
{
"cell_type": "code",
- "execution_count": 14,
+ "execution_count": 1,
"metadata": {
"ExecuteTime": {
- "end_time": "2021-05-05T17:15:21.567806Z",
- "start_time": "2021-05-05T17:15:21.561479Z"
+ "end_time": "2021-06-22T10:48:40.475627Z",
+ "start_time": "2021-06-22T10:48:40.464983Z"
},
"init_cell": true
},
@@ -192,18 +192,33 @@
},
{
"cell_type": "code",
- "execution_count": 15,
+ "execution_count": 2,
"metadata": {
"ExecuteTime": {
- "end_time": "2021-05-05T17:15:21.584227Z",
- "start_time": "2021-05-05T17:15:21.570909Z"
+ "end_time": "2021-06-22T10:48:41.270228Z",
+ "start_time": "2021-06-22T10:48:40.477139Z"
},
"init_cell": true,
"tags": [
"startup"
]
},
- "outputs": [],
+ "outputs": [
+ {
+ "data": {
+ "application/vnd.jupyter.widget-view+json": {
+ "model_id": "ab8e7be58b394dafaa46a586048f0615",
+ "version_major": 2,
+ "version_minor": 0
+ },
+ "text/plain": [
+ "_ColormakerRegistry()"
+ ]
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ }
+ ],
"source": [
"import os\n",
"import math\n",
@@ -229,7 +244,7 @@
"\n",
"from descriptor_role.utils import generate_structures\n",
"from descriptor_role.visualizer import Visualizer\n",
- "from cpp_sisso import generate_fs, SISSORegressor, generate_phi_0_from_csv, FeatureSpace, get_max_number_feats\n",
+ "from sissopp import generate_fs, SISSORegressor, generate_phi_0_from_csv, FeatureSpace, get_max_number_feats\n",
"\n",
"import timeit\n",
"\n",
@@ -240,11 +255,11 @@
},
{
"cell_type": "code",
- "execution_count": 16,
+ "execution_count": 3,
"metadata": {
"ExecuteTime": {
- "end_time": "2021-05-05T17:15:21.681574Z",
- "start_time": "2021-05-05T17:15:21.588239Z"
+ "end_time": "2021-06-22T10:48:41.374896Z",
+ "start_time": "2021-06-22T10:48:41.272479Z"
},
"init_cell": true,
"tags": [
@@ -304,11 +319,11 @@
},
{
"cell_type": "code",
- "execution_count": 17,
+ "execution_count": 4,
"metadata": {
"ExecuteTime": {
- "end_time": "2021-05-05T17:15:21.688433Z",
- "start_time": "2021-05-05T17:15:21.683538Z"
+ "end_time": "2021-06-22T10:48:41.381302Z",
+ "start_time": "2021-06-22T10:48:41.376533Z"
},
"init_cell": true,
"tags": [
@@ -328,24 +343,33 @@
" n_residual=1,\n",
" default=True,\n",
"):\n",
- " phi_0, prop_unit, prop, prop_test, task_sizes_train, task_sizes_test, leave_out_inds = generate_phi_0_from_csv(\n",
- " df, \"energy_diff\", cols=cols, task_key=None, leave_out_frac=0.0, leave_out_inds=None\n",
+ " phi_0, prop_label, prop_unit, prop, prop_test, task_sizes_train, task_sizes_test, leave_out_inds = generate_phi_0_from_csv(\n",
+ " df, \n",
+ " \"energy_diff\", \n",
+ " cols=cols, \n",
+ " task_key=None, \n",
+ " leave_out_frac=0.0, \n",
+ " leave_out_inds=None,\n",
+ " max_rung=max_phi\n",
" )\n",
" if default:\n",
" feat_space = FeatureSpace(\n",
" \"./data/descriptor_role/phi.txt\",\n",
" phi_0,\n",
+ " prop,\n",
" task_sizes_train,\n",
" \"regression\",\n",
" n_sis_select,\n",
" 1.0\n",
- " )\n",
+ "\n",
+ " ) \n",
" else:\n",
" feat_space = generate_fs(\n",
" phi_0,\n",
" prop,\n",
" task_sizes_train,\n",
" ops,\n",
+ " [],\n",
" 'regression',\n",
" max_phi,\n",
" n_sis_select\n",
@@ -353,6 +377,7 @@
"\n",
" sisso = SISSORegressor(\n",
" feat_space,\n",
+ " prop_label,\n",
" prop_unit,\n",
" prop,\n",
" prop_test,\n",
@@ -368,11 +393,11 @@
},
{
"cell_type": "code",
- "execution_count": 18,
+ "execution_count": 5,
"metadata": {
"ExecuteTime": {
- "end_time": "2021-05-05T17:15:21.704466Z",
- "start_time": "2021-05-05T17:15:21.689971Z"
+ "end_time": "2021-06-22T10:48:41.445924Z",
+ "start_time": "2021-06-22T10:48:41.383134Z"
},
"init_cell": true,
"tags": [
@@ -515,11 +540,11 @@
},
{
"cell_type": "code",
- "execution_count": 19,
+ "execution_count": 6,
"metadata": {
"ExecuteTime": {
- "end_time": "2021-05-05T17:15:22.045665Z",
- "start_time": "2021-05-05T17:15:21.705668Z"
+ "end_time": "2021-06-22T10:48:41.754738Z",
+ "start_time": "2021-06-22T10:48:41.447437Z"
},
"init_cell": true,
"scrolled": false,
@@ -531,7 +556,7 @@
{
"data": {
"application/vnd.jupyter.widget-view+json": {
- "model_id": "d76b43ff68f9462cbd3bdf8d8b3f48fc",
+ "model_id": "39f9d9050fb64fe3aa933846ed87a4f1",
"version_major": 2,
"version_minor": 0
},
@@ -627,13 +652,6 @@
"display(out_box)"
]
},
- {
- "cell_type": "code",
- "execution_count": null,
- "metadata": {},
- "outputs": [],
- "source": []
- },
{
"cell_type": "code",
"execution_count": null,
diff --git a/descriptor_role/visualizer.py b/descriptor_role/visualizer.py
index f46e3093d66e5b8ea2041afdba1b0a1a8461c5e4..1e7927b60013a678f6eb0f97ab5acc1b5cba6502 100644
--- a/descriptor_role/visualizer.py
+++ b/descriptor_role/visualizer.py
@@ -54,7 +54,7 @@ class Visualizer:
self.feat_space = feat_space
self.total_features = sisso.n_dim
self.feat_val_list = list(reversed([feat.value for feat in sisso.models[sisso.n_dim - 1][0].feats]))
- self.features = list(reversed([str(feat) for feat in sisso.models[sisso.n_dim - 1][0].feats]))
+ self.features = list(reversed([str(feat.expr) for feat in sisso.models[sisso.n_dim - 1][0].feats]))
self.df_selected = pd.DataFrame()
for feat, values in zip(self.features, self.feat_val_list):
self.df_selected[feat] = values