Update model - Task: default

ContextPredMolecularEncoder.pt

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:049ae32d7459746459344e6361d3cb52c800d2fb96ad52b624798718e6181454
+size 12291614

README.md

@@ -0,0 +1,75 @@
+---
+tags:
+- torch_molecule
+library_name: torch_molecule
+---
+
+# ContextPredMolecularEncoder Model
+
+## Model Description
+- **Model Type**: ContextPredMolecularEncoder
+- **Framework**: torch_molecule
+- **Last Updated**: 2025-04-03
+
+## Task Summary
+| Task | Version | Last Updated | Parameters | Metrics |
+|------|---------|--------------|------------|----------|
+| default | 0.0.1 | 2025-04-03 | 3,034,505 |  |
+
+
+## Usage
+
+```python
+from torch_molecule import ContextPredMolecularEncoder
+
+# Load model for specific task
+model = ContextPredMolecularEncoder()
+model.load(
+    "local_model_dir/ContextPredMolecularEncoder.pt",
+    repo="Einae/ContextPred"
+)
+
+# For predictor: Make predictions
+# predictions = model.predict(smiles_list)
+# For generator: Make generations
+# generations = model.generate(n_samples)
+# For encoder: Make encodings
+# encodings = model.encode(smiles_list)
+```
+
+## Tasks Details
+
+
+### default Task
+- **Current Version**: 0.0.1
+- **Last Updated**: 2025-04-03
+- **Parameters**: 3,034,505
+- **Configuration**:
+```python
+{
+  "mode": "cbow",
+  "context_size": 2,
+  "neg_samples": 1,
+  "encoder_type": "gin-virtual",
+  "readout": "sum",
+  "num_layer": 3,
+  "hidden_size": 300,
+  "drop_ratio": 0.5,
+  "norm_layer": "batch_norm",
+  "batch_size": 128,
+  "epochs": 500,
+  "learning_rate": 0.001,
+  "weight_decay": 0.0,
+  "grad_clip_value": null,
+  "use_lr_scheduler": false,
+  "scheduler_factor": 0.5,
+  "scheduler_patience": 5,
+  "fitting_epoch": 499,
+  "device": {
+    "_type": "unknown",
+    "repr": "cpu"
+  },
+  "verbose": false,
+  "model_name": "ContextPredMolecularEncoder"
+}
+```

config.json

@@ -0,0 +1,544 @@
+{
+  "model_name": "ContextPredMolecularEncoder",
+  "framework": "torch_molecule",
+  "date_created": "2025-04-03T11:37:21.695061",
+  "tasks": {
+    "default": {
+      "versions": [],
+      "current_version": "0.0.1",
+      "date_added": "2025-04-03T11:37:21.695422",
+      "last_updated": "2025-04-03T11:37:21.695427",
+      "num_parameters": 3034505,
+      "config": {
+        "mode": "cbow",
+        "context_size": 2,
+        "neg_samples": 1,
+        "encoder_type": "gin-virtual",
+        "readout": "sum",
+        "num_layer": 3,
+        "hidden_size": 300,
+        "drop_ratio": 0.5,
+        "norm_layer": "batch_norm",
+        "batch_size": 128,
+        "epochs": 500,
+        "learning_rate": 0.001,
+        "weight_decay": 0.0,
+        "grad_clip_value": null,
+        "use_lr_scheduler": false,
+        "scheduler_factor": 0.5,
+        "scheduler_patience": 5,
+        "fitting_epoch": 499,
+        "fitting_loss": [
+          695.33349609375,
+          701.1332397460938,
+          104.4698486328125,
+          664.3105201721191,
+          2413.4638671875,
+          947.0824584960938,
+          1223.422119140625,
+          2354.8314208984375,
+          113.39541625976562,
+          2354.2880859375,
+          1974.8819580078125,
+          150.185546875,
+          646.0513000488281,
+          2513.808868408203,
+          868.8409729003906,
+          853.511474609375,
+          1327.3272705078125,
+          906.6851806640625,
+          1191.5699462890625,
+          1302.0992431640625,
+          38.97149658203125,
+          1207.7364501953125,
+          1258.1617431640625,
+          544.8922119140625,
+          181.6302490234375,
+          631.497314453125,
+          773.7869110107422,
+          593.0881958007812,
+          1090.4232177734375,
+          1776.0885925292969,
+          151.608154296875,
+          582.4583129882812,
+          1289.836669921875,
+          2948.8223266601562,
+          651.6956176757812,
+          1156.5480651855469,
+          178.97216796875,
+          2736.5772705078125,
+          99.6865234375,
+          2435.345947265625,
+          350.74468994140625,
+          543.263427734375,
+          2751.202880859375,
+          1220.4536743164062,
+          1180.434326171875,
+          649.5865478515625,
+          132.7130126953125,
+          1016.4869079589844,
+          367.555419921875,
+          1215.7749938964844,
+          2004.823486328125,
+          414.04559326171875,
+          665.75,
+          1184.7008972167969,
+          1777.1584167480469,
+          736.2074432373047,
+          3082.1190185546875,
+          615.9573974609375,
+          271.7447509765625,
+          798.3227233886719,
+          1946.93408203125,
+          682.3543090820312,
+          450.80633544921875,
+          688.8493041992188,
+          48.4752197265625,
+          199.34405517578125,
+          2090.1494140625,
+          1182.7130737304688,
+          1701.6661376953125,
+          562.5745239257812,
+          646.4058837890625,
+          293.27337646484375,
+          761.2086791992188,
+          130.2589111328125,
+          331.80401611328125,
+          54.280364990234375,
+          709.249267578125,
+          1457.685791015625,
+          2462.7906494140625,
+          212.798828125,
+          790.3352966308594,
+          447.8760986328125,
+          255.487060546875,
+          1640.6494750976562,
+          1244.9917907714844,
+          802.804443359375,
+          982.9957580566406,
+          1243.7395629882812,
+          197.03363037109375,
+          355.824951171875,
+          334.36859130859375,
+          1094.9291687011719,
+          122.68572998046875,
+          117.5181884765625,
+          197.0908203125,
+          1682.0611572265625,
+          539.2651977539062,
+          360.84837341308594,
+          202.455078125,
+          208.047607421875,
+          98.49627685546875,
+          613.6131286621094,
+          447.67095947265625,
+          912.278564453125,
+          187.5455322265625,
+          262.278076171875,
+          550.58203125,
+          271.0694580078125,
+          1186.3417358398438,
+          571.887939453125,
+          510.4088134765625,
+          953.3364868164062,
+          189.008056640625,
+          759.91552734375,
+          671.0955810546875,
+          92.35186767578125,
+          358.7475280761719,
+          1881.6466369628906,
+          412.3465270996094,
+          358.5677795410156,
+          24.556884765668265,
+          119.1241455078125,
+          1895.047607421875,
+          456.7850341796875,
+          367.560302734375,
+          152.4251708984375,
+          831.99560546875,
+          1088.8323364257812,
+          2345.9530639648438,
+          1836.0530395507812,
+          1575.8587646484375,
+          661.619873046875,
+          51.06658935546875,
+          278.4281005859375,
+          1210.81201171875,
+          770.6082153320312,
+          443.78271484375,
+          499.747802734375,
+          1346.0157470703125,
+          727.7229614257812,
+          689.8275756835938,
+          751.7869873046875,
+          868.9349365234375,
+          357.79144287109375,
+          717.1636962890625,
+          464.12652587890625,
+          2388.911880493164,
+          1330.571044921875,
+          1587.1958618164062,
+          2423.429443359375,
+          426.6121826171875,
+          418.0280456542969,
+          175.9542236328125,
+          892.1773986816406,
+          814.8200073242188,
+          505.3926086425781,
+          167.3175048828125,
+          164.22930908203125,
+          1653.9295654296875,
+          1597.53466796875,
+          103.0244140625,
+          1392.13037109375,
+          1171.2472229003906,
+          1377.17822265625,
+          1873.8779907226562,
+          1206.8672733306885,
+          663.386474609375,
+          974.7568206787109,
+          555.611083984375,
+          2338.02880859375,
+          228.041259765625,
+          1818.7449951171875,
+          361.63037109375,
+          593.551025390625,
+          1405.7685546875,
+          693.230224609375,
+          412.1732177734375,
+          350.10400390625,
+          1354.53173828125,
+          712.4080810546875,
+          564.66162109375,
+          11.71852214280145,
+          314.1154479980469,
+          592.98046875,
+          435.6214294433594,
+          595.5755004882812,
+          146.216796875,
+          415.188720703125,
+          335.4227294921875,
+          2550.8154296875,
+          996.5679931640625,
+          549.9540710449219,
+          1479.0123291015625,
+          714.398681640625,
+          533.48779296875,
+          1112.837158203125,
+          605.9609985351562,
+          114.75555419921875,
+          910.303466796875,
+          550.42919921875,
+          511.6361999511719,
+          311.79498291015625,
+          269.36785888671875,
+          1928.7678833007812,
+          382.02978515625,
+          888.5517578125,
+          1491.4677124023438,
+          76.3802490234375,
+          483.76043701171875,
+          638.639404296875,
+          1573.6767120361328,
+          1079.43798828125,
+          2183.6266479492188,
+          55.30523681640625,
+          449.4619140625,
+          31.37170410156255,
+          66.2159423828125,
+          426.1842041015625,
+          588.027587890625,
+          579.4915771484375,
+          589.0767822265625,
+          408.201171875,
+          318.9112548828125,
+          426.4361877441406,
+          322.449951171875,
+          103.434326171875,
+          2388.403564453125,
+          651.0223388671875,
+          726.4457397460938,
+          1142.7877807617188,
+          543.7880859375,
+          170.8726806640625,
+          1502.1252136230469,
+          3591.181396484375,
+          22.33190918008782,
+          1247.55810546875,
+          843.929931640625,
+          606.2772216796875,
+          882.56103515625,
+          104.99462890625,
+          265.4029541015625,
+          534.576416015625,
+          139.212890625,
+          75.7291259765625,
+          1080.5252685546875,
+          385.647705078125,
+          298.33642578125,
+          1053.3107299804688,
+          431.3824462890625,
+          231.943603515625,
+          72.444580078125,
+          685.7513427734375,
+          382.09130859375,
+          39.2191162109375,
+          8.253206594749336,
+          261.2872314453125,
+          600.8679046630859,
+          503.1373291015625,
+          481.2672119140625,
+          1239.80810546875,
+          178.36221313476562,
+          646.2640380859375,
+          589.84228515625,
+          2563.892822265625,
+          273.7041015625,
+          132.58447265625,
+          1041.7330932617188,
+          151.553955078125,
+          76.8255615234375,
+          333.5403137207031,
+          1373.971435546875,
+          1008.281982421875,
+          123.51177978515625,
+          131.0362548828125,
+          315.9805908203125,
+          313.3033447265625,
+          299.8526611328125,
+          768.7962036132812,
+          151.72772216796875,
+          109.77850341796875,
+          477.3901062011719,
+          356.78302001953125,
+          1239.3946533203125,
+          325.19915771484375,
+          168.710205078125,
+          1020.29833984375,
+          270.17041015625,
+          262.434326171875,
+          287.914794921875,
+          5.375956052127181,
+          420.42852783203125,
+          1434.5406646728516,
+          122.61557006835938,
+          826.239990234375,
+          460.634521484375,
+          60.370697021484375,
+          981.6134643554688,
+          451.723876953125,
+          340.66595458984375,
+          643.0411376953125,
+          1042.0675048828125,
+          37.16412353515625,
+          361.5205078125,
+          1991.8712158203125,
+          7.039475209206994,
+          1666.6066284179688,
+          365.0399169921875,
+          2010.2157287597656,
+          630.8812255859375,
+          479.57940673828125,
+          1574.0533447265625,
+          3263.6944580078125,
+          831.9859008789062,
+          418.430908203125,
+          905.4452514648438,
+          479.1864013671875,
+          50.1192626953125,
+          773.5185546875,
+          520.2859802246094,
+          1994.5494995117188,
+          622.9676208496094,
+          674.9580535888672,
+          785.7353515625,
+          359.50946044921875,
+          802.8912658691406,
+          233.994384765625,
+          515.0560913085938,
+          1660.40869140625,
+          1856.0015258789062,
+          1647.6239929199219,
+          13.224979195841755,
+          397.00811767578125,
+          71.90374755859375,
+          406.1796569824219,
+          296.971435546875,
+          565.0545959472656,
+          786.7633056640625,
+          801.1490478515625,
+          475.6724853515625,
+          330.7742462158203,
+          125.240966796875,
+          790.1909484863281,
+          203.2188720703125,
+          290.0726318359375,
+          1419.0762329101562,
+          794.7244873046875,
+          577.0165710449219,
+          193.1116943359375,
+          598.691650390625,
+          684.355224609375,
+          392.2976379394531,
+          182.029296875,
+          1174.24560546875,
+          487.75262451171875,
+          395.79339599609375,
+          471.22125244140625,
+          1369.3847351074219,
+          1224.1217041015625,
+          383.6397705078125,
+          605.0967407226562,
+          655.9129638671875,
+          317.61968994140625,
+          825.8467102050781,
+          423.1434631347656,
+          442.58447265625,
+          476.79449462890625,
+          1660.161750793457,
+          1394.5670013427734,
+          575.9099731445312,
+          837.0352783203125,
+          395.8232421875,
+          587.15966796875,
+          283.121337890625,
+          330.3846435546875,
+          815.1610107421875,
+          161.90789794921875,
+          306.85736083984375,
+          646.7937927246094,
+          677.8180541992188,
+          228.81869506835938,
+          283.44390869140625,
+          872.6505737304688,
+          194.19915771484375,
+          1469.2533569335938,
+          367.59130859375,
+          615.3190307617188,
+          408.0865783691406,
+          17.07800300627318,
+          274.5824279785156,
+          14.256837223866373,
+          56.83795166015625,
+          371.1610107421875,
+          1117.1156005859375,
+          1187.6358337402344,
+          613.76806640625,
+          403.689453125,
+          1314.6638793945312,
+          940.6288146972656,
+          165.338134765625,
+          1426.4152374267578,
+          171.029052734375,
+          749.6246337890625,
+          877.4424438476562,
+          289.4423828125,
+          1666.7261962890625,
+          78.50753784179688,
+          67.7220458984375,
+          157.6368408203125,
+          478.71502685546875,
+          45.4801025390625,
+          669.0720825195312,
+          2519.8404846191406,
+          505.91473388671875,
+          31.36181640625005,
+          127.25250244140625,
+          646.2020263671875,
+          232.0343017578125,
+          473.123779296875,
+          902.8057250976562,
+          654.6220245361328,
+          781.1866455078125,
+          138.37042236328125,
+          658.7354049682617,
+          241.31112670898438,
+          481.5694274902344,
+          267.1120300292969,
+          166.33746337890625,
+          474.84246826171875,
+          1084.0839233398438,
+          16.570495732688684,
+          1012.0038452148438,
+          528.4002685546875,
+          379.2403564453125,
+          1060.9844970703125,
+          182.03103637695312,
+          1215.7975158691406,
+          103.885498046875,
+          729.330078125,
+          7.765070331560768,
+          85.70367431640625,
+          321.7987365722656,
+          819.1195678710938,
+          115.08251953125,
+          310.33148193359375,
+          921.527587890625,
+          630.0966491699219,
+          562.4039001464844,
+          43.97637939453125,
+          643.141357421875,
+          213.5506591796875,
+          925.005126953125,
+          149.6812744140625,
+          22.88244628929334,
+          694.2764892578125,
+          746.7001953125,
+          1308.3048095703125,
+          752.0492553710938,
+          2498.801727294922,
+          292.78033447265625,
+          263.17593002319336,
+          8.10238203224354,
+          1377.8766479492188,
+          338.97682189941406,
+          904.2523193359375,
+          847.9701080322266,
+          1448.770034790039,
+          657.30517578125,
+          2370.008644104004,
+          45.853485107421875,
+          763.1692657470703,
+          1265.0752258300781,
+          91.00152587890625,
+          1545.9684753417969,
+          376.8902587890625,
+          533.42529296875,
+          119.8289794921875,
+          1131.0692443847656,
+          491.9368896484375,
+          405.494873046875,
+          745.7576904296875,
+          379.03662109375,
+          7.990500061411549,
+          628.171875,
+          943.9608459472656,
+          810.4498901367188,
+          645.7796630859375,
+          160.30865478515625,
+          1454.5720520019531,
+          581.5303039550781,
+          306.8450622558594,
+          619.0582885742188,
+          481.255859375,
+          417.8527526855469,
+          1659.3987426757812,
+          323.57781982421875,
+          230.6405029296875,
+          914.6328735351562,
+          329.7977294921875,
+          1546.2928466796875,
+          199.30255126953125
+        ],
+        "device": {
+          "_type": "unknown",
+          "repr": "cpu"
+        },
+        "verbose": false,
+        "model_name": "ContextPredMolecularEncoder"
+      },
+      "metrics": {}
+    }
+  },
+  "last_updated": "2025-04-03T11:37:21.695430"
+}