add pos-egnn

app.py

@@ -327,7 +327,7 @@ with gr.Blocks() as property_prediction:
             eval_button = gr.Button("Submit", variant="primary")
             step_slider = gr.Slider(
                 minimum=0,
-                maximum=8,
+                maximum=31,
                 value=0,
                 label="Progress",
                 show_label=True,
@@ -410,10 +410,38 @@ with gr.Blocks() as property_prediction:
             part = eval_part(part, 2, [1])
             part = eval_part(part, 3, [2])
             part = eval_part(part, 4, [3])
-            part = eval_part(part, 5, [1, 2])
-            part = eval_part(part, 6, [2, 3])
-            part = eval_part(part, 7, [1, 3])
-            part = eval_part(part, 8, [1, 2, 3])
+            part = eval_part(part, 5, [4])
+            part = eval_part(part, 6, [0, 1])
+            part = eval_part(part, 7, [0, 2])
+            part = eval_part(part, 8, [0, 3])
+            part = eval_part(part, 9, [0, 4])
+            part = eval_part(part, 10, [1, 2])
+            part = eval_part(part, 11, [1, 3])
+            part = eval_part(part, 12, [1, 4])
+            part = eval_part(part, 13, [2, 3])
+            part = eval_part(part, 14, [2, 4])
+            part = eval_part(part, 15, [3, 4])
+
+            part = eval_part(part, 16, [0, 1, 2])
+            part = eval_part(part, 17, [0, 1, 3])
+            part = eval_part(part, 18, [0, 1, 4])
+            part = eval_part(part, 19, [0, 2, 3])
+            part = eval_part(part, 20, [0, 2, 4])
+            part = eval_part(part, 21, [0, 3, 4])
+            part = eval_part(part, 22, [1, 2, 3])
+            part = eval_part(part, 23, [1, 2, 4])
+            part = eval_part(part, 24, [1, 3, 4])
+            part = eval_part(part, 25, [2, 3, 4])
+
+            part = eval_part(part, 26, [0, 1, 2, 3])
+            part = eval_part(part, 27, [0, 1, 2, 4])
+            part = eval_part(part, 28, [0, 1, 3, 4])
+            part = eval_part(part, 29, [0, 2, 3, 4])
+            part = eval_part(part, 30, [1, 2, 3, 4])
+
+            part = eval_part(part, 31, [1, 2, 3, 4, 5])
+
+
             part = part.then(
                 lambda: gr.update(visible=False),
                 outputs=step_slider,

requirements.txt

@@ -1,5 +1,5 @@
 pip-tools
-huggingface_hub==0.25.2
+huggingface_hub
 pydantic==2.10.6
 matplotlib==3.9.2
 numpy>=1.26.1, <2.0.0
@@ -16,8 +16,8 @@ networkx>=2.8
 datasets>=2.13.1
 evaluate>=0.4.0
 selfies>=2.1.0
-gradio==5.5.0
-transformers==4.38.1
+gradio #==3.41.0
+transformers==4.41.2
 requests>=2.32.2
 urllib3>=2.2.2
 aiohttp>=3.10.2
@@ -27,3 +27,5 @@ torch-optimizer
 tqdm>=4.66.4
 pandas==2.2.3
 mordred
+ase==3.24.0
+torch_nl==0.3