File size: 6,125 Bytes
371c1ae
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
{
  "seed": 2026,
  "n_folds": 5,
  "tasks": {
    "odor_threshold": {
      "n": 528,
      "representations": {
        "morgan": {
          "spearman_per_fold": [
            0.5891664895239047,
            0.5761181722035544,
            0.49085465889747004,
            0.4690533355008412,
            0.5160615744495983
          ],
          "spearman_mean": 0.5282508461150737,
          "mae_per_fold": [
            0.920720612916806,
            0.9434428660415641,
            0.9756876260760686,
            0.946392850057442,
            0.9973405656429867
          ],
          "mae_mean": 0.9567169041469736
        },
        "real_pom": {
          "spearman_per_fold": [
            0.5899730135314767,
            0.692431053320434,
            0.6125925941206682,
            0.5154030327533157,
            0.5966725252375984
          ],
          "spearman_mean": 0.6014144437926985,
          "mae_per_fold": [
            0.8541821281132047,
            0.9083183489566975,
            0.8144851870660104,
            0.8783027581554694,
            0.9295570826481118
          ],
          "mae_mean": 0.8769691009878986
        },
        "pom_plus_physics": {
          "spearman_per_fold": [
            0.6181704334523194,
            0.6773959786255335,
            0.6167143183201412,
            0.5311499718319211,
            0.6170832396888719
          ],
          "spearman_mean": 0.6121027883837574,
          "mae_per_fold": [
            0.8374607211559753,
            0.8909581452346482,
            0.8159470532422318,
            0.8634553789443405,
            0.9063195930608696
          ],
          "mae_mean": 0.8628281783276129
        }
      },
      "paired_deltas": {
        "pom_plus_physics_vs_morgan": {
          "spearman_mean_delta": 0.08385194226868367,
          "ci95": [
            0.054993625507799015,
            0.11105931938571481
          ]
        },
        "real_pom_vs_morgan": {
          "spearman_mean_delta": 0.07316359767762484,
          "ci95": [
            0.03301643007841398,
            0.11134251669363111
          ]
        }
      }
    },
    "substantivity": {
      "n": 213,
      "representations": {
        "morgan": {
          "spearman_per_fold": [
            0.4245057707616193,
            0.33147819849420457,
            0.43029557351767717,
            0.37044582064857523,
            0.4051364206287573
          ],
          "spearman_mean": 0.39237235681016674,
          "mae_per_fold": [
            0.47827800128869014,
            0.5434274016539017,
            0.5174299986940224,
            0.5812849044186478,
            0.5673127592488246
          ],
          "mae_mean": 0.5375466130608173
        },
        "real_pom": {
          "spearman_per_fold": [
            0.5964737702977657,
            0.7413485625205778,
            0.6526065879951563,
            0.7599812488520136,
            0.6455531076418417
          ],
          "spearman_mean": 0.679192655461471,
          "mae_per_fold": [
            0.3609498425656071,
            0.3798304299890093,
            0.3944361714313578,
            0.36865210872025356,
            0.43228461528503664
          ],
          "mae_mean": 0.3872306335982528
        },
        "pom_plus_physics": {
          "spearman_per_fold": [
            0.5751197518613089,
            0.8001616586361934,
            0.6901056909449073,
            0.7715846354189406,
            0.6335803210126024
          ],
          "spearman_mean": 0.6941104115747905,
          "mae_per_fold": [
            0.5776780778068328,
            0.36386590247223566,
            0.38406079745378496,
            0.360649020125982,
            0.43813927436367045
          ],
          "mae_mean": 0.42487861444450115
        }
      },
      "paired_deltas": {
        "pom_plus_physics_vs_morgan": {
          "spearman_mean_delta": 0.3017380547646238,
          "ci95": [
            0.2035851760788599,
            0.4000203992224656
          ]
        },
        "real_pom_vs_morgan": {
          "spearman_mean_delta": 0.2868202986513043,
          "ci95": [
            0.20579494300806705,
            0.3678456542945415
          ]
        }
      }
    },
    "descriptor": {
      "n": 339,
      "n_classes": 25,
      "representations": {
        "morgan": {
          "macro_f1_per_fold": [
            0.10442230183609492,
            0.12353136629452419,
            0.15895316804407714,
            0.13842623179007618,
            0.1573417671162032
          ],
          "macro_f1_mean": 0.1365349670161951,
          "auroc_per_fold": []
        },
        "real_pom": {
          "macro_f1_per_fold": [
            0.29409937888198756,
            0.1974747474747475,
            0.38538348672802447,
            0.20726090304130232,
            0.36976087781041345
          ],
          "macro_f1_mean": 0.29079587878729507,
          "auroc_per_fold": []
        },
        "pom_plus_physics": {
          "macro_f1_per_fold": [
            0.25709499321000023,
            0.20760324331752902,
            0.3371748699479792,
            0.20736239217100458,
            0.37273762406447064
          ],
          "macro_f1_mean": 0.27639462454219677,
          "auroc_per_fold": []
        }
      },
      "paired_deltas": {
        "pom_plus_physics_vs_morgan": {
          "macro_f1_mean_delta": 0.13985965752600163,
          "ci95": [
            0.09173775323635436,
            0.18798156181564885
          ]
        },
        "real_pom_vs_morgan": {
          "macro_f1_mean_delta": 0.15426091177109993,
          "ci95": [
            0.09504663638175831,
            0.21347518716044153
          ]
        }
      }
    },
    "substitution": {
      "n_pairs": 71,
      "representations": {
        "morgan": {
          "median_rank": 4.0,
          "top5_accuracy": 0.8
        },
        "real_pom": {
          "median_rank": 4.0,
          "top5_accuracy": 1.0
        },
        "pom_plus_physics": {
          "median_rank": 5.0,
          "top5_accuracy": 0.6181818181818182
        }
      }
    }
  }
}