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GeminiMol.pt

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+version https://git-lfs.github.com/spec/v1
+oid sha256:739ad5f560fc3670f4efb8b9e625da22b7f9ffd9674999582dad548c45752e13
+size 3806485637

GeminiMol_crossset_results.csv

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+,RMSE,PEARSONR,SPEARMANR
+ShapeScore,0.030271,0.939194,0.939197
+ShapeAggregation,0.02651,0.945453,0.943699
+ShapeOverlap,0.025196,0.946862,0.945536
+ShapeDistance,0.028843,0.924215,0.924588
+CrossSim,0.028797,0.944795,0.945349
+CrossAggregation,0.025551,0.949037,0.947607
+CrossDist,0.024148,0.940182,0.935309
+CrossOverlap,0.02292,0.954155,0.952113
+MCS,0.033973,0.973192,0.97247

GeminiMol_css_adjacent_results.csv

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+,RMSE,PEARSONR,SPEARMANR
+ShapeScore,0.026323,0.609947,0.536976
+ShapeAggregation,0.026508,0.742466,0.726969
+ShapeOverlap,0.023087,0.850356,0.858509
+ShapeDistance,0.031596,0.897603,0.898766
+CrossSim,0.026374,0.629571,0.567438
+CrossAggregation,0.026637,0.750182,0.737469
+CrossDist,0.025721,0.923316,0.92348
+CrossOverlap,0.021297,0.867872,0.877283
+MCS,0.022201,0.901628,0.847152

GeminiMol_testset_results.csv

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+,RMSE,PEARSONR,SPEARMANR
+ShapeScore,0.031544,0.957839,0.934927
+ShapeAggregation,0.027742,0.965213,0.939828
+ShapeOverlap,0.027537,0.962675,0.94048
+ShapeDistance,0.03345,0.941976,0.919851
+CrossSim,0.030187,0.961358,0.941624
+CrossAggregation,0.027051,0.966869,0.943397
+CrossDist,0.029267,0.952534,0.92969
+CrossOverlap,0.025135,0.968058,0.948323
+MCS,0.035554,0.973728,0.969868

model_params.json

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+{
+    "feature_list": [
+        "smiles1",
+        "smiles2"
+    ],
+    "batch_size": 512,
+    "encoder_activation": "LeakyReLU",
+    "decoder_activation": "LeakyReLU",
+    "gnn_type": "WLN",
+    "readout_type": "Weighted",
+    "num_features": 1024,
+    "num_layers": 12,
+    "integrate_layer_type": "None",
+    "integrate_layer_num": 0,
+    "encoding_features": 2048,
+    "decoder_expand_ratio": 5,
+    "decoder_dropout_rate": 0.0,
+    "label_dict": {
+        "ShapeScore": 0.2,
+        "ShapeAggregation": 0.2,
+        "ShapeOverlap": 0.05,
+        "ShapeDistance": 0.05,
+        "CrossSim": 0.15,
+        "CrossAggregation": 0.15,
+        "CrossDist": 0.05,
+        "CrossOverlap": 0.05,
+        "MCS": 0.1
+    }
+}