Update model - Task: default
Browse files- MoamaMolecularEncoder.pt +2 -2
- README.md +15 -16
- config.json +19 -509
MoamaMolecularEncoder.pt
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
-
size
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:77602a5b913d1551f52934ddbe68af2820cb211787fe287a622a1dca05e45eab
|
| 3 |
+
size 15467359
|
README.md
CHANGED
|
@@ -1,32 +1,31 @@
|
|
| 1 |
---
|
| 2 |
tags:
|
| 3 |
- torch_molecule
|
| 4 |
-
- molecular-property-prediction
|
| 5 |
library_name: torch_molecule
|
| 6 |
---
|
| 7 |
|
| 8 |
-
#
|
| 9 |
|
| 10 |
## Model Description
|
| 11 |
-
- **Model Type**:
|
| 12 |
- **Framework**: torch_molecule
|
| 13 |
-
- **Last Updated**: 2025-
|
| 14 |
|
| 15 |
## Task Summary
|
| 16 |
| Task | Version | Last Updated | Parameters | Metrics |
|
| 17 |
|------|---------|--------------|------------|----------|
|
| 18 |
-
| default | 0.0.
|
| 19 |
|
| 20 |
|
| 21 |
## Usage
|
| 22 |
|
| 23 |
```python
|
| 24 |
-
from torch_molecule import
|
| 25 |
|
| 26 |
# Load model for specific task
|
| 27 |
-
model =
|
| 28 |
model.load(
|
| 29 |
-
"local_model_dir/
|
| 30 |
repo="Do1Yun/TorchMoleculeEncoderRepo"
|
| 31 |
)
|
| 32 |
|
|
@@ -42,34 +41,34 @@ model.load(
|
|
| 42 |
|
| 43 |
|
| 44 |
### default Task
|
| 45 |
-
- **Current Version**: 0.0.
|
| 46 |
-
- **Last Updated**: 2025-
|
| 47 |
-
- **Parameters**: 3,
|
| 48 |
- **Configuration**:
|
| 49 |
```python
|
| 50 |
{
|
| 51 |
-
"mask_num": 0,
|
| 52 |
"mask_rate": 0.15,
|
|
|
|
| 53 |
"encoder_type": "gin-virtual",
|
| 54 |
"readout": "sum",
|
| 55 |
"num_layer": 5,
|
| 56 |
"hidden_size": 300,
|
| 57 |
"drop_ratio": 0.5,
|
| 58 |
"norm_layer": "batch_norm",
|
| 59 |
-
"batch_size":
|
| 60 |
-
"epochs":
|
| 61 |
"learning_rate": 0.001,
|
| 62 |
"weight_decay": 0.0,
|
| 63 |
"grad_clip_value": null,
|
| 64 |
"use_lr_scheduler": false,
|
| 65 |
"scheduler_factor": 0.5,
|
| 66 |
"scheduler_patience": 5,
|
| 67 |
-
"fitting_epoch":
|
| 68 |
"device": {
|
| 69 |
"_type": "unknown",
|
| 70 |
"repr": "cuda:0"
|
| 71 |
},
|
| 72 |
"verbose": false,
|
| 73 |
-
"model_name": "
|
| 74 |
}
|
| 75 |
```
|
|
|
|
| 1 |
---
|
| 2 |
tags:
|
| 3 |
- torch_molecule
|
|
|
|
| 4 |
library_name: torch_molecule
|
| 5 |
---
|
| 6 |
|
| 7 |
+
# MoamaMolecularEncoder Model
|
| 8 |
|
| 9 |
## Model Description
|
| 10 |
+
- **Model Type**: MoamaMolecularEncoder
|
| 11 |
- **Framework**: torch_molecule
|
| 12 |
+
- **Last Updated**: 2025-08-07
|
| 13 |
|
| 14 |
## Task Summary
|
| 15 |
| Task | Version | Last Updated | Parameters | Metrics |
|
| 16 |
|------|---------|--------------|------------|----------|
|
| 17 |
+
| default | 0.0.9 | 2025-08-07 | 3,832,927 | |
|
| 18 |
|
| 19 |
|
| 20 |
## Usage
|
| 21 |
|
| 22 |
```python
|
| 23 |
+
from torch_molecule import MoamaMolecularEncoder
|
| 24 |
|
| 25 |
# Load model for specific task
|
| 26 |
+
model = MoamaMolecularEncoder()
|
| 27 |
model.load(
|
| 28 |
+
"local_model_dir/MoamaMolecularEncoder.pt",
|
| 29 |
repo="Do1Yun/TorchMoleculeEncoderRepo"
|
| 30 |
)
|
| 31 |
|
|
|
|
| 41 |
|
| 42 |
|
| 43 |
### default Task
|
| 44 |
+
- **Current Version**: 0.0.9
|
| 45 |
+
- **Last Updated**: 2025-08-07
|
| 46 |
+
- **Parameters**: 3,832,927
|
| 47 |
- **Configuration**:
|
| 48 |
```python
|
| 49 |
{
|
|
|
|
| 50 |
"mask_rate": 0.15,
|
| 51 |
+
"lw_rec": 0.5,
|
| 52 |
"encoder_type": "gin-virtual",
|
| 53 |
"readout": "sum",
|
| 54 |
"num_layer": 5,
|
| 55 |
"hidden_size": 300,
|
| 56 |
"drop_ratio": 0.5,
|
| 57 |
"norm_layer": "batch_norm",
|
| 58 |
+
"batch_size": 32,
|
| 59 |
+
"epochs": 10,
|
| 60 |
"learning_rate": 0.001,
|
| 61 |
"weight_decay": 0.0,
|
| 62 |
"grad_clip_value": null,
|
| 63 |
"use_lr_scheduler": false,
|
| 64 |
"scheduler_factor": 0.5,
|
| 65 |
"scheduler_patience": 5,
|
| 66 |
+
"fitting_epoch": 9,
|
| 67 |
"device": {
|
| 68 |
"_type": "unknown",
|
| 69 |
"repr": "cuda:0"
|
| 70 |
},
|
| 71 |
"verbose": false,
|
| 72 |
+
"model_name": "MoamaMolecularEncoder"
|
| 73 |
}
|
| 74 |
```
|
config.json
CHANGED
|
@@ -5,539 +5,49 @@
|
|
| 5 |
"tasks": {
|
| 6 |
"default": {
|
| 7 |
"versions": [],
|
| 8 |
-
"current_version": "0.0.
|
| 9 |
"date_added": "2025-07-28T00:54:19.007002",
|
| 10 |
-
"last_updated": "2025-
|
| 11 |
-
"num_parameters":
|
| 12 |
"config": {
|
| 13 |
-
"mask_num": 0,
|
| 14 |
"mask_rate": 0.15,
|
|
|
|
| 15 |
"encoder_type": "gin-virtual",
|
| 16 |
"readout": "sum",
|
| 17 |
"num_layer": 5,
|
| 18 |
"hidden_size": 300,
|
| 19 |
"drop_ratio": 0.5,
|
| 20 |
"norm_layer": "batch_norm",
|
| 21 |
-
"batch_size":
|
| 22 |
-
"epochs":
|
| 23 |
"learning_rate": 0.001,
|
| 24 |
"weight_decay": 0.0,
|
| 25 |
"grad_clip_value": null,
|
| 26 |
"use_lr_scheduler": false,
|
| 27 |
"scheduler_factor": 0.5,
|
| 28 |
"scheduler_patience": 5,
|
| 29 |
-
"fitting_epoch":
|
| 30 |
"fitting_loss": [
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
1.4883317947387695,
|
| 42 |
-
1.991655945777893,
|
| 43 |
-
1.823971152305603,
|
| 44 |
-
0.9272733926773071,
|
| 45 |
-
0.8319627046585083,
|
| 46 |
-
1.4395474195480347,
|
| 47 |
-
0.9929925203323364,
|
| 48 |
-
0.6721078157424927,
|
| 49 |
-
0.8488162755966187,
|
| 50 |
-
0.6403642892837524,
|
| 51 |
-
1.1394836902618408,
|
| 52 |
-
0.5786928534507751,
|
| 53 |
-
0.6110153198242188,
|
| 54 |
-
0.5016398429870605,
|
| 55 |
-
0.9808347821235657,
|
| 56 |
-
0.8447147607803345,
|
| 57 |
-
0.698067307472229,
|
| 58 |
-
0.509992241859436,
|
| 59 |
-
0.18249700963497162,
|
| 60 |
-
0.8892008066177368,
|
| 61 |
-
0.578630805015564,
|
| 62 |
-
0.7399061918258667,
|
| 63 |
-
0.5619465112686157,
|
| 64 |
-
0.5687018036842346,
|
| 65 |
-
0.3927299380302429,
|
| 66 |
-
0.6857832074165344,
|
| 67 |
-
0.6831801533699036,
|
| 68 |
-
0.588654637336731,
|
| 69 |
-
0.6436779499053955,
|
| 70 |
-
0.4936468005180359,
|
| 71 |
-
0.5194535255432129,
|
| 72 |
-
0.4830659031867981,
|
| 73 |
-
0.6240726113319397,
|
| 74 |
-
0.5283722877502441,
|
| 75 |
-
0.4303649961948395,
|
| 76 |
-
0.7247880697250366,
|
| 77 |
-
0.46519726514816284,
|
| 78 |
-
0.3725079298019409,
|
| 79 |
-
0.6541604995727539,
|
| 80 |
-
0.9007629156112671,
|
| 81 |
-
0.508566677570343,
|
| 82 |
-
0.5189288854598999,
|
| 83 |
-
0.19410741329193115,
|
| 84 |
-
0.2392125427722931,
|
| 85 |
-
0.9587053060531616,
|
| 86 |
-
0.5543688535690308,
|
| 87 |
-
0.38239896297454834,
|
| 88 |
-
0.1782798171043396,
|
| 89 |
-
0.6457817554473877,
|
| 90 |
-
0.5448626279830933,
|
| 91 |
-
0.4656515121459961,
|
| 92 |
-
0.5105409026145935,
|
| 93 |
-
0.7516538500785828,
|
| 94 |
-
0.7143715023994446,
|
| 95 |
-
0.2984829545021057,
|
| 96 |
-
0.6984550356864929,
|
| 97 |
-
0.6106905937194824,
|
| 98 |
-
0.40352025628089905,
|
| 99 |
-
0.5442360639572144,
|
| 100 |
-
0.7950905561447144,
|
| 101 |
-
0.36293932795524597,
|
| 102 |
-
0.4497614800930023,
|
| 103 |
-
0.3197915554046631,
|
| 104 |
-
0.32281872630119324,
|
| 105 |
-
0.3995891511440277,
|
| 106 |
-
0.831814169883728,
|
| 107 |
-
0.398742139339447,
|
| 108 |
-
0.5718639492988586,
|
| 109 |
-
0.47324198484420776,
|
| 110 |
-
0.4450412690639496,
|
| 111 |
-
0.4061422348022461,
|
| 112 |
-
0.565984308719635,
|
| 113 |
-
0.5918912887573242,
|
| 114 |
-
0.5503686666488647,
|
| 115 |
-
0.6086817979812622,
|
| 116 |
-
1.0489857196807861,
|
| 117 |
-
0.4702257513999939,
|
| 118 |
-
0.41339054703712463,
|
| 119 |
-
0.8361985087394714,
|
| 120 |
-
0.4894932806491852,
|
| 121 |
-
1.1718226671218872,
|
| 122 |
-
0.4371999204158783,
|
| 123 |
-
0.4521377980709076,
|
| 124 |
-
0.5549439191818237,
|
| 125 |
-
0.2188672125339508,
|
| 126 |
-
0.22650480270385742,
|
| 127 |
-
0.9554474949836731,
|
| 128 |
-
0.32810860872268677,
|
| 129 |
-
0.3269241750240326,
|
| 130 |
-
0.36918941140174866,
|
| 131 |
-
0.5488607883453369,
|
| 132 |
-
0.33190685510635376,
|
| 133 |
-
0.40350133180618286,
|
| 134 |
-
0.09132788330316544,
|
| 135 |
-
0.6231361627578735,
|
| 136 |
-
0.7675579786300659,
|
| 137 |
-
0.6165639758110046,
|
| 138 |
-
0.839260458946228,
|
| 139 |
-
0.4206574559211731,
|
| 140 |
-
0.35542207956314087,
|
| 141 |
-
0.20313608646392822,
|
| 142 |
-
0.21616561710834503,
|
| 143 |
-
0.5085342526435852,
|
| 144 |
-
0.1830843836069107,
|
| 145 |
-
0.393907368183136,
|
| 146 |
-
0.3901851773262024,
|
| 147 |
-
0.34328851103782654,
|
| 148 |
-
0.8214281797409058,
|
| 149 |
-
0.5577329397201538,
|
| 150 |
-
0.6427444219589233,
|
| 151 |
-
0.37178701162338257,
|
| 152 |
-
0.3994154930114746,
|
| 153 |
-
0.3580907881259918,
|
| 154 |
-
0.8406038284301758,
|
| 155 |
-
0.4289478659629822,
|
| 156 |
-
0.9354329109191895,
|
| 157 |
-
0.2610803246498108,
|
| 158 |
-
0.12179839611053467,
|
| 159 |
-
0.2026183158159256,
|
| 160 |
-
0.5441363453865051,
|
| 161 |
-
0.42418813705444336,
|
| 162 |
-
0.35796743631362915,
|
| 163 |
-
0.21454016864299774,
|
| 164 |
-
0.6362805366516113,
|
| 165 |
-
0.4094250202178955,
|
| 166 |
-
0.3864958882331848,
|
| 167 |
-
0.32800084352493286,
|
| 168 |
-
0.15223217010498047,
|
| 169 |
-
0.48753517866134644,
|
| 170 |
-
0.5019508600234985,
|
| 171 |
-
0.845576286315918,
|
| 172 |
-
0.7815681099891663,
|
| 173 |
-
0.5233713388442993,
|
| 174 |
-
0.34707021713256836,
|
| 175 |
-
0.26516351103782654,
|
| 176 |
-
0.5447980761528015,
|
| 177 |
-
0.569729208946228,
|
| 178 |
-
0.5469716787338257,
|
| 179 |
-
0.30339792370796204,
|
| 180 |
-
0.5697838068008423,
|
| 181 |
-
0.2694746255874634,
|
| 182 |
-
0.2848798632621765,
|
| 183 |
-
0.45616990327835083,
|
| 184 |
-
0.3615877032279968,
|
| 185 |
-
0.6941409707069397,
|
| 186 |
-
0.5672474503517151,
|
| 187 |
-
0.5404132604598999,
|
| 188 |
-
0.7676708102226257,
|
| 189 |
-
0.2914889454841614,
|
| 190 |
-
0.8202422857284546,
|
| 191 |
-
0.5488724112510681,
|
| 192 |
-
0.6117497682571411,
|
| 193 |
-
0.2768411934375763,
|
| 194 |
-
0.2580873966217041,
|
| 195 |
-
0.2866087257862091,
|
| 196 |
-
0.25340700149536133,
|
| 197 |
-
0.39905619621276855,
|
| 198 |
-
0.5676197409629822,
|
| 199 |
-
0.2999364733695984,
|
| 200 |
-
0.7428163290023804,
|
| 201 |
-
0.4202784597873688,
|
| 202 |
-
0.5675026774406433,
|
| 203 |
-
0.42694100737571716,
|
| 204 |
-
0.4559133052825928,
|
| 205 |
-
0.9446031451225281,
|
| 206 |
-
0.5738562941551208,
|
| 207 |
-
0.5707443952560425,
|
| 208 |
-
0.5453180074691772,
|
| 209 |
-
0.3223907947540283,
|
| 210 |
-
0.5991066694259644,
|
| 211 |
-
0.4520091116428375,
|
| 212 |
-
0.5416899919509888,
|
| 213 |
-
0.5794038772583008,
|
| 214 |
-
0.41604456305503845,
|
| 215 |
-
0.3481016457080841,
|
| 216 |
-
0.6949661374092102,
|
| 217 |
-
0.31202682852745056,
|
| 218 |
-
0.3425890803337097,
|
| 219 |
-
0.37019386887550354,
|
| 220 |
-
0.3918279707431793,
|
| 221 |
-
0.6375806331634521,
|
| 222 |
-
1.0107237100601196,
|
| 223 |
-
0.7948455214500427,
|
| 224 |
-
0.3794461488723755,
|
| 225 |
-
0.9569169282913208,
|
| 226 |
-
0.38022908568382263,
|
| 227 |
-
0.39158254861831665,
|
| 228 |
-
0.28092873096466064,
|
| 229 |
-
0.49257564544677734,
|
| 230 |
-
0.26403412222862244,
|
| 231 |
-
0.581787645816803,
|
| 232 |
-
0.26089993119239807,
|
| 233 |
-
0.46818771958351135,
|
| 234 |
-
0.6649788618087769,
|
| 235 |
-
0.40894460678100586,
|
| 236 |
-
0.763916015625,
|
| 237 |
-
0.38571032881736755,
|
| 238 |
-
0.5845966935157776,
|
| 239 |
-
0.6800218820571899,
|
| 240 |
-
0.47281575202941895,
|
| 241 |
-
0.4429876208305359,
|
| 242 |
-
0.2453831136226654,
|
| 243 |
-
0.5786029100418091,
|
| 244 |
-
0.3747848868370056,
|
| 245 |
-
0.5507960915565491,
|
| 246 |
-
0.1960677206516266,
|
| 247 |
-
0.3365151882171631,
|
| 248 |
-
0.30705875158309937,
|
| 249 |
-
0.4584624767303467,
|
| 250 |
-
0.5215798020362854,
|
| 251 |
-
0.2194550484418869,
|
| 252 |
-
0.2778930068016052,
|
| 253 |
-
0.23652967810630798,
|
| 254 |
-
0.27437296509742737,
|
| 255 |
-
0.12692813575267792,
|
| 256 |
-
0.2907795011997223,
|
| 257 |
-
0.3903278410434723,
|
| 258 |
-
0.27809828519821167,
|
| 259 |
-
0.8016510009765625,
|
| 260 |
-
0.29485318064689636,
|
| 261 |
-
0.442976176738739,
|
| 262 |
-
0.28882941603660583,
|
| 263 |
-
0.3782258629798889,
|
| 264 |
-
0.26739203929901123,
|
| 265 |
-
0.8322014808654785,
|
| 266 |
-
0.22333034873008728,
|
| 267 |
-
0.7225127816200256,
|
| 268 |
-
0.5031032562255859,
|
| 269 |
-
0.14603176712989807,
|
| 270 |
-
0.4107421338558197,
|
| 271 |
-
0.19090536236763,
|
| 272 |
-
0.2317584753036499,
|
| 273 |
-
0.21820595860481262,
|
| 274 |
-
0.6664113998413086,
|
| 275 |
-
0.34699830412864685,
|
| 276 |
-
0.5861060619354248,
|
| 277 |
-
0.5221594572067261,
|
| 278 |
-
0.37487760186195374,
|
| 279 |
-
0.20831403136253357,
|
| 280 |
-
0.42567339539527893,
|
| 281 |
-
0.15004009008407593,
|
| 282 |
-
0.547377347946167,
|
| 283 |
-
0.11534025520086288,
|
| 284 |
-
0.3091840147972107,
|
| 285 |
-
0.21701054275035858,
|
| 286 |
-
0.24749641120433807,
|
| 287 |
-
0.38849225640296936,
|
| 288 |
-
0.6236919164657593,
|
| 289 |
-
0.7785841226577759,
|
| 290 |
-
0.9336296319961548,
|
| 291 |
-
0.2950669527053833,
|
| 292 |
-
0.25050458312034607,
|
| 293 |
-
0.34149619936943054,
|
| 294 |
-
0.2238757163286209,
|
| 295 |
-
0.21536731719970703,
|
| 296 |
-
0.470775842666626,
|
| 297 |
-
0.3492281436920166,
|
| 298 |
-
1.0796414613723755,
|
| 299 |
-
0.16379037499427795,
|
| 300 |
-
0.10799019038677216,
|
| 301 |
-
0.39913442730903625,
|
| 302 |
-
0.16514906287193298,
|
| 303 |
-
0.2961501479148865,
|
| 304 |
-
0.6332513689994812,
|
| 305 |
-
0.3483124375343323,
|
| 306 |
-
0.3231945037841797,
|
| 307 |
-
0.5361443758010864,
|
| 308 |
-
0.4113987386226654,
|
| 309 |
-
0.695641279220581,
|
| 310 |
-
0.1855519860982895,
|
| 311 |
-
0.19931229948997498,
|
| 312 |
-
0.27904433012008667,
|
| 313 |
-
0.4652504324913025,
|
| 314 |
-
0.4767753481864929,
|
| 315 |
-
0.3677249550819397,
|
| 316 |
-
0.26333317160606384,
|
| 317 |
-
0.36600393056869507,
|
| 318 |
-
0.42545947432518005,
|
| 319 |
-
0.5853521227836609,
|
| 320 |
-
0.2670530676841736,
|
| 321 |
-
0.14124718308448792,
|
| 322 |
-
0.2591845393180847,
|
| 323 |
-
0.10384084284305573,
|
| 324 |
-
0.08028300106525421,
|
| 325 |
-
0.7719931602478027,
|
| 326 |
-
0.5125044584274292,
|
| 327 |
-
1.124315857887268,
|
| 328 |
-
0.29444628953933716,
|
| 329 |
-
0.645147979259491,
|
| 330 |
-
0.2321443110704422,
|
| 331 |
-
0.5962263941764832,
|
| 332 |
-
0.48332419991493225,
|
| 333 |
-
1.0730419158935547,
|
| 334 |
-
0.3957912027835846,
|
| 335 |
-
0.3802769184112549,
|
| 336 |
-
0.577154815196991,
|
| 337 |
-
0.4631439745426178,
|
| 338 |
-
0.969294548034668,
|
| 339 |
-
0.3340124189853668,
|
| 340 |
-
0.27889829874038696,
|
| 341 |
-
0.3518500328063965,
|
| 342 |
-
0.3195561170578003,
|
| 343 |
-
0.29832786321640015,
|
| 344 |
-
0.2729322016239166,
|
| 345 |
-
0.9382749795913696,
|
| 346 |
-
0.18967559933662415,
|
| 347 |
-
0.3467618227005005,
|
| 348 |
-
0.4656370282173157,
|
| 349 |
-
0.46193045377731323,
|
| 350 |
-
0.19111327826976776,
|
| 351 |
-
0.4193413257598877,
|
| 352 |
-
0.1126008853316307,
|
| 353 |
-
0.6352649331092834,
|
| 354 |
-
0.5832198858261108,
|
| 355 |
-
0.16809135675430298,
|
| 356 |
-
0.5647442936897278,
|
| 357 |
-
0.27541202306747437,
|
| 358 |
-
0.8396093249320984,
|
| 359 |
-
0.6124662756919861,
|
| 360 |
-
0.5793838500976562,
|
| 361 |
-
0.3841623365879059,
|
| 362 |
-
0.31533336639404297,
|
| 363 |
-
0.1467626541852951,
|
| 364 |
-
0.6446176171302795,
|
| 365 |
-
0.42055290937423706,
|
| 366 |
-
0.1736195832490921,
|
| 367 |
-
0.35788315534591675,
|
| 368 |
-
0.4834797978401184,
|
| 369 |
-
1.0282800197601318,
|
| 370 |
-
0.13835570216178894,
|
| 371 |
-
0.4655580520629883,
|
| 372 |
-
0.45540761947631836,
|
| 373 |
-
0.3080369234085083,
|
| 374 |
-
0.38043317198753357,
|
| 375 |
-
0.0694122463464737,
|
| 376 |
-
0.15990029275417328,
|
| 377 |
-
0.5399829745292664,
|
| 378 |
-
0.42322975397109985,
|
| 379 |
-
0.40007057785987854,
|
| 380 |
-
0.24551177024841309,
|
| 381 |
-
0.42177921533584595,
|
| 382 |
-
0.3354904055595398,
|
| 383 |
-
0.305682510137558,
|
| 384 |
-
0.16076476871967316,
|
| 385 |
-
0.5285727381706238,
|
| 386 |
-
0.29189127683639526,
|
| 387 |
-
0.3459763526916504,
|
| 388 |
-
0.4853358864784241,
|
| 389 |
-
0.6491932272911072,
|
| 390 |
-
0.4923343062400818,
|
| 391 |
-
0.2859308421611786,
|
| 392 |
-
0.4599456787109375,
|
| 393 |
-
0.41412320733070374,
|
| 394 |
-
0.43881258368492126,
|
| 395 |
-
0.45090270042419434,
|
| 396 |
-
0.45566844940185547,
|
| 397 |
-
1.0677928924560547,
|
| 398 |
-
0.17156289517879486,
|
| 399 |
-
0.32191553711891174,
|
| 400 |
-
0.5668681859970093,
|
| 401 |
-
0.23412999510765076,
|
| 402 |
-
0.2287621796131134,
|
| 403 |
-
0.2451322078704834,
|
| 404 |
-
0.3797767758369446,
|
| 405 |
-
0.7723601460456848,
|
| 406 |
-
0.15471571683883667,
|
| 407 |
-
0.33231115341186523,
|
| 408 |
-
0.10060479491949081,
|
| 409 |
-
0.31858882308006287,
|
| 410 |
-
0.5534226298332214,
|
| 411 |
-
0.4906136393547058,
|
| 412 |
-
0.2170345038175583,
|
| 413 |
-
0.3945397734642029,
|
| 414 |
-
0.4069906771183014,
|
| 415 |
-
0.3699072301387787,
|
| 416 |
-
0.5765577554702759,
|
| 417 |
-
0.20703521370887756,
|
| 418 |
-
0.1556961089372635,
|
| 419 |
-
0.3638346791267395,
|
| 420 |
-
0.2204539030790329,
|
| 421 |
-
0.3563755452632904,
|
| 422 |
-
0.13899393379688263,
|
| 423 |
-
0.4058627486228943,
|
| 424 |
-
0.2210249900817871,
|
| 425 |
-
0.3989500403404236,
|
| 426 |
-
0.35524681210517883,
|
| 427 |
-
0.18748818337917328,
|
| 428 |
-
0.3203352689743042,
|
| 429 |
-
0.1610220968723297,
|
| 430 |
-
0.2857784628868103,
|
| 431 |
-
0.6779120564460754,
|
| 432 |
-
0.19381950795650482,
|
| 433 |
-
0.41409629583358765,
|
| 434 |
-
0.8025749921798706,
|
| 435 |
-
0.7554987668991089,
|
| 436 |
-
0.1456572562456131,
|
| 437 |
-
0.15676842629909515,
|
| 438 |
-
0.39275380969047546,
|
| 439 |
-
0.536660373210907,
|
| 440 |
-
0.20366306602954865,
|
| 441 |
-
0.3261570930480957,
|
| 442 |
-
0.2582018971443176,
|
| 443 |
-
0.21457576751708984,
|
| 444 |
-
0.6167683005332947,
|
| 445 |
-
0.439426988363266,
|
| 446 |
-
0.17834599316120148,
|
| 447 |
-
0.48090916872024536,
|
| 448 |
-
1.4856115579605103,
|
| 449 |
-
0.0915829986333847,
|
| 450 |
-
0.34598439931869507,
|
| 451 |
-
0.3562201261520386,
|
| 452 |
-
0.22693213820457458,
|
| 453 |
-
0.2718190550804138,
|
| 454 |
-
0.18724241852760315,
|
| 455 |
-
0.24289259314537048,
|
| 456 |
-
0.8717570304870605,
|
| 457 |
-
0.22201521694660187,
|
| 458 |
-
0.6017200946807861,
|
| 459 |
-
0.09056297689676285,
|
| 460 |
-
0.15231218934059143,
|
| 461 |
-
0.14399845898151398,
|
| 462 |
-
0.11619337648153305,
|
| 463 |
-
0.15978939831256866,
|
| 464 |
-
0.43446773290634155,
|
| 465 |
-
0.12164948880672455,
|
| 466 |
-
0.6501521468162537,
|
| 467 |
-
0.3507586419582367,
|
| 468 |
-
0.20334863662719727,
|
| 469 |
-
0.33664852380752563,
|
| 470 |
-
0.2729550004005432,
|
| 471 |
-
0.31600290536880493,
|
| 472 |
-
0.11929695308208466,
|
| 473 |
-
0.2001006305217743,
|
| 474 |
-
0.24858896434307098,
|
| 475 |
-
0.4709855020046234,
|
| 476 |
-
0.12933239340782166,
|
| 477 |
-
0.7611289024353027,
|
| 478 |
-
0.4049680829048157,
|
| 479 |
-
0.09919247031211853,
|
| 480 |
-
0.43667072057724,
|
| 481 |
-
0.3347734808921814,
|
| 482 |
-
0.3500886559486389,
|
| 483 |
-
0.5526772141456604,
|
| 484 |
-
0.18270298838615417,
|
| 485 |
-
0.18653002381324768,
|
| 486 |
-
0.36870893836021423,
|
| 487 |
-
0.16716769337654114,
|
| 488 |
-
0.37023672461509705,
|
| 489 |
-
0.34670960903167725,
|
| 490 |
-
0.41262149810791016,
|
| 491 |
-
0.5629145503044128,
|
| 492 |
-
0.13403025269508362,
|
| 493 |
-
0.3638155460357666,
|
| 494 |
-
0.47772112488746643,
|
| 495 |
-
0.41156020760536194,
|
| 496 |
-
0.12012441456317902,
|
| 497 |
-
0.2193690985441208,
|
| 498 |
-
0.20217227935791016,
|
| 499 |
-
0.09769073128700256,
|
| 500 |
-
0.7282608151435852,
|
| 501 |
-
0.10522177070379257,
|
| 502 |
-
0.9661720991134644,
|
| 503 |
-
0.06811663508415222,
|
| 504 |
-
0.2336260974407196,
|
| 505 |
-
0.15692603588104248,
|
| 506 |
-
0.641910970211029,
|
| 507 |
-
0.5042229890823364,
|
| 508 |
-
0.19089405238628387,
|
| 509 |
-
0.3258182108402252,
|
| 510 |
-
0.151984304189682,
|
| 511 |
-
0.3439784049987793,
|
| 512 |
-
0.3531765341758728,
|
| 513 |
-
0.4698052406311035,
|
| 514 |
-
0.5141698718070984,
|
| 515 |
-
0.36121004819869995,
|
| 516 |
-
0.32519805431365967,
|
| 517 |
-
0.16760312020778656,
|
| 518 |
-
0.329439252614975,
|
| 519 |
-
0.33139458298683167,
|
| 520 |
-
0.5531335473060608,
|
| 521 |
-
0.4874722361564636,
|
| 522 |
-
0.2709265947341919,
|
| 523 |
-
0.3243344724178314,
|
| 524 |
-
0.4630916118621826,
|
| 525 |
-
0.15138842165470123,
|
| 526 |
-
0.3524761497974396,
|
| 527 |
-
0.26848000288009644,
|
| 528 |
-
0.4023500978946686,
|
| 529 |
-
0.3167988955974579,
|
| 530 |
-
0.12778529524803162
|
| 531 |
],
|
| 532 |
"device": {
|
| 533 |
"_type": "unknown",
|
| 534 |
"repr": "cuda:0"
|
| 535 |
},
|
| 536 |
"verbose": false,
|
| 537 |
-
"model_name": "
|
| 538 |
},
|
| 539 |
"metrics": {}
|
| 540 |
}
|
| 541 |
},
|
| 542 |
-
"last_updated": "2025-
|
| 543 |
}
|
|
|
|
| 5 |
"tasks": {
|
| 6 |
"default": {
|
| 7 |
"versions": [],
|
| 8 |
+
"current_version": "0.0.9",
|
| 9 |
"date_added": "2025-07-28T00:54:19.007002",
|
| 10 |
+
"last_updated": "2025-08-07T01:00:46.754264",
|
| 11 |
+
"num_parameters": 3832927,
|
| 12 |
"config": {
|
|
|
|
| 13 |
"mask_rate": 0.15,
|
| 14 |
+
"lw_rec": 0.5,
|
| 15 |
"encoder_type": "gin-virtual",
|
| 16 |
"readout": "sum",
|
| 17 |
"num_layer": 5,
|
| 18 |
"hidden_size": 300,
|
| 19 |
"drop_ratio": 0.5,
|
| 20 |
"norm_layer": "batch_norm",
|
| 21 |
+
"batch_size": 32,
|
| 22 |
+
"epochs": 10,
|
| 23 |
"learning_rate": 0.001,
|
| 24 |
"weight_decay": 0.0,
|
| 25 |
"grad_clip_value": null,
|
| 26 |
"use_lr_scheduler": false,
|
| 27 |
"scheduler_factor": 0.5,
|
| 28 |
"scheduler_patience": 5,
|
| 29 |
+
"fitting_epoch": 9,
|
| 30 |
"fitting_loss": [
|
| 31 |
+
95.13279485702515,
|
| 32 |
+
83.86075180768967,
|
| 33 |
+
72.27339777350426,
|
| 34 |
+
65.92202863097191,
|
| 35 |
+
63.59204542636871,
|
| 36 |
+
59.00900012254715,
|
| 37 |
+
58.88214838504791,
|
| 38 |
+
56.96866858005524,
|
| 39 |
+
54.19743275642395,
|
| 40 |
+
53.16101652383804
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 41 |
],
|
| 42 |
"device": {
|
| 43 |
"_type": "unknown",
|
| 44 |
"repr": "cuda:0"
|
| 45 |
},
|
| 46 |
"verbose": false,
|
| 47 |
+
"model_name": "MoamaMolecularEncoder"
|
| 48 |
},
|
| 49 |
"metrics": {}
|
| 50 |
}
|
| 51 |
},
|
| 52 |
+
"last_updated": "2025-08-07T01:00:46.754276"
|
| 53 |
}
|