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GeminiMol.pt

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+version https://git-lfs.github.com/spec/v1
+oid sha256:39cffa8f325f4087eca54908801e6bccc741870afd24ae94678e302d3c7e1c2f
+size 3903299141

GeminiMol_crossset_results.csv

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+,RMSE,PEARSONR,SPEARMANR
+ShapeScore,0.030183,0.938465,0.937623
+ShapeAggregation,0.026558,0.944433,0.942049
+ShapeOverlap,0.025284,0.945429,0.943587
+ShapeDistance,0.029228,0.922157,0.921906
+CrossSim,0.028545,0.944101,0.943498
+CrossAggregation,0.02557,0.947868,0.94566
+CrossDist,0.024444,0.938361,0.932552
+CrossOverlap,0.023247,0.952244,0.950153
+MCS,0.034322,0.972913,0.972038

GeminiMol_css_adjacent_results.csv

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+,RMSE,PEARSONR,SPEARMANR
+ShapeScore,0.027353,0.60933,0.535947
+ShapeAggregation,0.027323,0.739972,0.729301
+ShapeOverlap,0.02415,0.843483,0.854911
+ShapeDistance,0.032402,0.894754,0.897049
+CrossSim,0.028123,0.617467,0.566677
+CrossAggregation,0.027372,0.746917,0.734774
+CrossDist,0.026393,0.920359,0.921219
+CrossOverlap,0.022423,0.859694,0.873331
+MCS,0.022698,0.897196,0.839687

GeminiMol_testset_results.csv

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+,RMSE,PEARSONR,SPEARMANR
+ShapeScore,0.031433,0.95777,0.934978
+ShapeAggregation,0.028146,0.963953,0.938378
+ShapeOverlap,0.027612,0.961772,0.938392
+ShapeDistance,0.033833,0.940915,0.915759
+CrossSim,0.029813,0.961554,0.940369
+CrossAggregation,0.027155,0.966176,0.942047
+CrossDist,0.029087,0.952708,0.926016
+CrossOverlap,0.025565,0.966627,0.945369
+MCS,0.035875,0.97344,0.969793

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": "MeanMLP",
+    "num_features": 2048,
+    "num_layers": 4,
+    "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
+    }
+}