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SMolInstruct

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Tags:
chemistry
instruction-tuning
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Files changed (31) hide show
  1. README.md +171 -43
  2. name_conversion-i2f/test.parquet +3 -0
  3. name_conversion-i2f/test_full.parquet +3 -0
  4. name_conversion-i2f/train.parquet +3 -0
  5. name_conversion-i2s/test.parquet +3 -0
  6. name_conversion-i2s/test_full.parquet +3 -0
  7. name_conversion-i2s/train.parquet +3 -0
  8. name_conversion-s2f/test.parquet +3 -0
  9. name_conversion-s2f/test_full.parquet +3 -0
  10. name_conversion-s2f/train.parquet +3 -0
  11. name_conversion-s2i/test.parquet +3 -0
  12. name_conversion-s2i/test_full.parquet +3 -0
  13. name_conversion-s2i/train.parquet +3 -0
  14. property_prediction-bbbp/test.parquet +3 -0
  15. property_prediction-bbbp/test_full.parquet +3 -0
  16. property_prediction-bbbp/train.parquet +3 -0
  17. property_prediction-clintox/test.parquet +3 -0
  18. property_prediction-clintox/test_full.parquet +3 -0
  19. property_prediction-clintox/train.parquet +3 -0
  20. property_prediction-esol/test.parquet +3 -0
  21. property_prediction-esol/test_full.parquet +3 -0
  22. property_prediction-esol/train.parquet +3 -0
  23. property_prediction-hiv/test.parquet +3 -0
  24. property_prediction-hiv/test_full.parquet +3 -0
  25. property_prediction-hiv/train.parquet +3 -0
  26. property_prediction-lipo/test.parquet +3 -0
  27. property_prediction-lipo/test_full.parquet +3 -0
  28. property_prediction-lipo/train.parquet +3 -0
  29. property_prediction-sider/test.parquet +3 -0
  30. property_prediction-sider/test_full.parquet +3 -0
  31. property_prediction-sider/train.parquet +3 -0
README.md CHANGED
@@ -4,22 +4,22 @@ tags:
4
  - chemistry
5
  - instruction-tuning
6
  configs:
7
- - config_name: name_conversion
8
  data_files:
9
  - split: train
10
- path: name_conversion/train.parquet
11
  - split: test
12
- path: name_conversion/test.parquet
13
  - split: test_full
14
- path: name_conversion/test_full.parquet
15
- - config_name: property_prediction
16
  data_files:
17
  - split: train
18
- path: property_prediction/train.parquet
19
  - split: test
20
- path: property_prediction/test.parquet
21
  - split: test_full
22
- path: property_prediction/test_full.parquet
23
  - config_name: molecule_captioning
24
  data_files:
25
  - split: train
@@ -36,67 +36,155 @@ configs:
36
  path: molecule_generation/test.parquet
37
  - split: test_full
38
  path: molecule_generation/test_full.parquet
39
- - config_name: forward_synthesis
40
  data_files:
41
  - split: train
42
- path: forward_synthesis/train.parquet
43
  - split: test
44
- path: forward_synthesis/test.parquet
45
  - split: test_full
46
- path: forward_synthesis/test_full.parquet
47
- - config_name: retrosynthesis
48
  data_files:
49
  - split: train
50
- path: retrosynthesis/train.parquet
51
  - split: test
52
- path: retrosynthesis/test.parquet
53
  - split: test_full
54
- path: retrosynthesis/test_full.parquet
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
55
  - config_name: all
56
  data_files:
57
  - split: train
58
  path:
59
- - name_conversion/train.parquet
60
- - property_prediction/train.parquet
61
- - molecule_captioning/train.parquet
62
- - molecule_generation/train.parquet
63
  - forward_synthesis/train.parquet
64
  - retrosynthesis/train.parquet
 
 
 
 
 
 
 
 
 
 
 
 
65
  - split: test
66
  path:
67
- - name_conversion/test.parquet
68
- - property_prediction/test.parquet
69
- - molecule_captioning/test.parquet
70
- - molecule_generation/test.parquet
71
  - forward_synthesis/test.parquet
72
  - retrosynthesis/test.parquet
 
 
 
 
 
 
 
 
 
 
 
 
73
  - split: test_full
74
  path:
75
- - name_conversion/test_full.parquet
76
- - property_prediction/test_full.parquet
77
- - molecule_captioning/test_full.parquet
78
- - molecule_generation/test_full.parquet
79
  - forward_synthesis/test_full.parquet
80
  - retrosynthesis/test_full.parquet
 
 
 
 
 
 
 
 
 
 
 
 
81
  ---
82
 
83
  # SMolInstruct, hub-native
84
 
85
- `osunlp/SMolInstruct` (`b3e028007c6abc043f62ed0aef4824dc9e86bacc`), the official instruction view (`insert_core_tags=True`) of all 14 tasks, restructured into one subset per task family, with the unified columns `id`, `query`, `ground_truth`, `response`, `task`, `subtask` and `scoring_context` added beside every original one. `query` is `input` plus one fixed sentence per task naming its reply tag. `test` is the official 200-per-task subset; `test_full` is the whole test split. See `scripts/datasets/README.md` in the AutoDataSci repository for what those columns mean.
86
 
87
  Row counts: {"train": 3288855, "test": 2653, "test_full": 33061}.
88
 
89
  ```json
90
  {
91
- "name_conversion": {
92
- "train": 1199670,
93
- "test": 800,
94
- "test_full": 11972
95
  },
96
- "property_prediction": {
97
- "train": 62645,
98
- "test": 1053,
99
- "test_full": 7840
100
  },
101
  "molecule_captioning": {
102
  "train": 56498,
@@ -108,15 +196,55 @@ Row counts: {"train": 3288855, "test": 2653, "test_full": 33061}.
108
  "test": 200,
109
  "test_full": 2493
110
  },
111
- "forward_synthesis": {
112
- "train": 971809,
113
  "test": 200,
114
- "test_full": 4062
115
  },
116
- "retrosynthesis": {
117
- "train": 941735,
118
  "test": 200,
119
- "test_full": 4156
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
120
  }
121
  }
122
  ```
 
4
  - chemistry
5
  - instruction-tuning
6
  configs:
7
+ - config_name: forward_synthesis
8
  data_files:
9
  - split: train
10
+ path: forward_synthesis/train.parquet
11
  - split: test
12
+ path: forward_synthesis/test.parquet
13
  - split: test_full
14
+ path: forward_synthesis/test_full.parquet
15
+ - config_name: retrosynthesis
16
  data_files:
17
  - split: train
18
+ path: retrosynthesis/train.parquet
19
  - split: test
20
+ path: retrosynthesis/test.parquet
21
  - split: test_full
22
+ path: retrosynthesis/test_full.parquet
23
  - config_name: molecule_captioning
24
  data_files:
25
  - split: train
 
36
  path: molecule_generation/test.parquet
37
  - split: test_full
38
  path: molecule_generation/test_full.parquet
39
+ - config_name: name_conversion-i2f
40
  data_files:
41
  - split: train
42
+ path: name_conversion-i2f/train.parquet
43
  - split: test
44
+ path: name_conversion-i2f/test.parquet
45
  - split: test_full
46
+ path: name_conversion-i2f/test_full.parquet
47
+ - config_name: name_conversion-i2s
48
  data_files:
49
  - split: train
50
+ path: name_conversion-i2s/train.parquet
51
  - split: test
52
+ path: name_conversion-i2s/test.parquet
53
  - split: test_full
54
+ path: name_conversion-i2s/test_full.parquet
55
+ - config_name: name_conversion-s2f
56
+ data_files:
57
+ - split: train
58
+ path: name_conversion-s2f/train.parquet
59
+ - split: test
60
+ path: name_conversion-s2f/test.parquet
61
+ - split: test_full
62
+ path: name_conversion-s2f/test_full.parquet
63
+ - config_name: name_conversion-s2i
64
+ data_files:
65
+ - split: train
66
+ path: name_conversion-s2i/train.parquet
67
+ - split: test
68
+ path: name_conversion-s2i/test.parquet
69
+ - split: test_full
70
+ path: name_conversion-s2i/test_full.parquet
71
+ - config_name: property_prediction-esol
72
+ data_files:
73
+ - split: train
74
+ path: property_prediction-esol/train.parquet
75
+ - split: test
76
+ path: property_prediction-esol/test.parquet
77
+ - split: test_full
78
+ path: property_prediction-esol/test_full.parquet
79
+ - config_name: property_prediction-lipo
80
+ data_files:
81
+ - split: train
82
+ path: property_prediction-lipo/train.parquet
83
+ - split: test
84
+ path: property_prediction-lipo/test.parquet
85
+ - split: test_full
86
+ path: property_prediction-lipo/test_full.parquet
87
+ - config_name: property_prediction-bbbp
88
+ data_files:
89
+ - split: train
90
+ path: property_prediction-bbbp/train.parquet
91
+ - split: test
92
+ path: property_prediction-bbbp/test.parquet
93
+ - split: test_full
94
+ path: property_prediction-bbbp/test_full.parquet
95
+ - config_name: property_prediction-clintox
96
+ data_files:
97
+ - split: train
98
+ path: property_prediction-clintox/train.parquet
99
+ - split: test
100
+ path: property_prediction-clintox/test.parquet
101
+ - split: test_full
102
+ path: property_prediction-clintox/test_full.parquet
103
+ - config_name: property_prediction-hiv
104
+ data_files:
105
+ - split: train
106
+ path: property_prediction-hiv/train.parquet
107
+ - split: test
108
+ path: property_prediction-hiv/test.parquet
109
+ - split: test_full
110
+ path: property_prediction-hiv/test_full.parquet
111
+ - config_name: property_prediction-sider
112
+ data_files:
113
+ - split: train
114
+ path: property_prediction-sider/train.parquet
115
+ - split: test
116
+ path: property_prediction-sider/test.parquet
117
+ - split: test_full
118
+ path: property_prediction-sider/test_full.parquet
119
  - config_name: all
120
  data_files:
121
  - split: train
122
  path:
 
 
 
 
123
  - forward_synthesis/train.parquet
124
  - retrosynthesis/train.parquet
125
+ - molecule_captioning/train.parquet
126
+ - molecule_generation/train.parquet
127
+ - name_conversion-i2f/train.parquet
128
+ - name_conversion-i2s/train.parquet
129
+ - name_conversion-s2f/train.parquet
130
+ - name_conversion-s2i/train.parquet
131
+ - property_prediction-esol/train.parquet
132
+ - property_prediction-lipo/train.parquet
133
+ - property_prediction-bbbp/train.parquet
134
+ - property_prediction-clintox/train.parquet
135
+ - property_prediction-hiv/train.parquet
136
+ - property_prediction-sider/train.parquet
137
  - split: test
138
  path:
 
 
 
 
139
  - forward_synthesis/test.parquet
140
  - retrosynthesis/test.parquet
141
+ - molecule_captioning/test.parquet
142
+ - molecule_generation/test.parquet
143
+ - name_conversion-i2f/test.parquet
144
+ - name_conversion-i2s/test.parquet
145
+ - name_conversion-s2f/test.parquet
146
+ - name_conversion-s2i/test.parquet
147
+ - property_prediction-esol/test.parquet
148
+ - property_prediction-lipo/test.parquet
149
+ - property_prediction-bbbp/test.parquet
150
+ - property_prediction-clintox/test.parquet
151
+ - property_prediction-hiv/test.parquet
152
+ - property_prediction-sider/test.parquet
153
  - split: test_full
154
  path:
 
 
 
 
155
  - forward_synthesis/test_full.parquet
156
  - retrosynthesis/test_full.parquet
157
+ - molecule_captioning/test_full.parquet
158
+ - molecule_generation/test_full.parquet
159
+ - name_conversion-i2f/test_full.parquet
160
+ - name_conversion-i2s/test_full.parquet
161
+ - name_conversion-s2f/test_full.parquet
162
+ - name_conversion-s2i/test_full.parquet
163
+ - property_prediction-esol/test_full.parquet
164
+ - property_prediction-lipo/test_full.parquet
165
+ - property_prediction-bbbp/test_full.parquet
166
+ - property_prediction-clintox/test_full.parquet
167
+ - property_prediction-hiv/test_full.parquet
168
+ - property_prediction-sider/test_full.parquet
169
  ---
170
 
171
  # SMolInstruct, hub-native
172
 
173
+ `osunlp/SMolInstruct` (`b3e028007c6abc043f62ed0aef4824dc9e86bacc`), the official instruction view (`insert_core_tags=True`) of all 14 tasks, one subset per task, with the unified columns `id`, `query`, `ground_truth`, `response`, `task`, `subtask` and `scoring_context` added beside every original one. `query` is `input` plus one fixed sentence per task naming its reply tag. `test` is the official 200-per-task subset; `test_full` is the whole test split. See `src/scripts/datasets/README.md` in the AutoDataSci repository for what those columns mean.
174
 
175
  Row counts: {"train": 3288855, "test": 2653, "test_full": 33061}.
176
 
177
  ```json
178
  {
179
+ "forward_synthesis": {
180
+ "train": 971809,
181
+ "test": 200,
182
+ "test_full": 4062
183
  },
184
+ "retrosynthesis": {
185
+ "train": 941735,
186
+ "test": 200,
187
+ "test_full": 4156
188
  },
189
  "molecule_captioning": {
190
  "train": 56498,
 
196
  "test": 200,
197
  "test_full": 2493
198
  },
199
+ "name_conversion-i2f": {
200
+ "train": 300000,
201
  "test": 200,
202
+ "test_full": 2993
203
  },
204
+ "name_conversion-i2s": {
205
+ "train": 299890,
206
  "test": 200,
207
+ "test_full": 2993
208
+ },
209
+ "name_conversion-s2f": {
210
+ "train": 299890,
211
+ "test": 200,
212
+ "test_full": 2993
213
+ },
214
+ "name_conversion-s2i": {
215
+ "train": 299890,
216
+ "test": 200,
217
+ "test_full": 2993
218
+ },
219
+ "property_prediction-esol": {
220
+ "train": 888,
221
+ "test": 112,
222
+ "test_full": 112
223
+ },
224
+ "property_prediction-lipo": {
225
+ "train": 3360,
226
+ "test": 200,
227
+ "test_full": 420
228
+ },
229
+ "property_prediction-bbbp": {
230
+ "train": 1569,
231
+ "test": 197,
232
+ "test_full": 197
233
+ },
234
+ "property_prediction-clintox": {
235
+ "train": 1144,
236
+ "test": 144,
237
+ "test_full": 144
238
+ },
239
+ "property_prediction-hiv": {
240
+ "train": 32864,
241
+ "test": 200,
242
+ "test_full": 4107
243
+ },
244
+ "property_prediction-sider": {
245
+ "train": 22820,
246
+ "test": 200,
247
+ "test_full": 2860
248
  }
249
  }
250
  ```
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