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Duplicate from MolGen/llama_ZINC_1B-raw_atomwise_SAFE_a0df739a
Browse filesCo-authored-by: Kamran Chitsaz <kmchiti@users.noreply.huggingface.co>
This view is limited to 50 files because it contains too many changes. See raw diff
- .gitattributes +105 -0
- run_history.csv +0 -0
- tmp-spec-checkpoint-10000/config.json +30 -0
- tmp-spec-checkpoint-10000/generated_smiles.csv +0 -0
- tmp-spec-checkpoint-10000/generated_smiles_100k.csv +0 -0
- tmp-spec-checkpoint-10000/generated_smiles_100k_0.csv +0 -0
- tmp-spec-checkpoint-10000/generated_smiles_100k_1.csv +0 -0
- tmp-spec-checkpoint-10000/generated_smiles_100k_2.csv +0 -0
- tmp-spec-checkpoint-10000/generated_smiles_1M.csv +3 -0
- tmp-spec-checkpoint-10000/generated_smiles_1M_0.csv +3 -0
- tmp-spec-checkpoint-10000/generated_smiles_1M_1.csv +3 -0
- tmp-spec-checkpoint-10000/generated_smiles_1M_2.csv +3 -0
- tmp-spec-checkpoint-10000/generated_smiles_30k.csv +0 -0
- tmp-spec-checkpoint-10000/generated_smiles_30k_0.csv +0 -0
- tmp-spec-checkpoint-10000/generated_smiles_30k_1.csv +0 -0
- tmp-spec-checkpoint-10000/generated_smiles_30k_2.csv +0 -0
- tmp-spec-checkpoint-10000/pytorch_model.bin +3 -0
- tmp-spec-checkpoint-10000/result_FCD_SNN_Frag_Scaf.json +19 -0
- tmp-spec-checkpoint-10000/result_SA_wasserstein.json +7 -0
- tmp-spec-checkpoint-10000/result_novelty_total.json +3 -0
- tmp-spec-checkpoint-10000/result_unique@1k_unique@10k_IntDiv_IntDiv2_logP_wasserstein_QED_wasserstein_weight_wasserstein_NP_wasserstein.json +23 -0
- tmp-spec-checkpoint-10000/special_tokens_map.json +30 -0
- tmp-spec-checkpoint-10000/tokenizer.json +193 -0
- tmp-spec-checkpoint-10000/tokenizer_config.json +43 -0
- tmp-spec-checkpoint-10000/training_args.bin +3 -0
- tmp-spec-checkpoint-15000/config.json +30 -0
- tmp-spec-checkpoint-15000/generated_smiles.csv +0 -0
- tmp-spec-checkpoint-15000/generated_smiles_100k.csv +0 -0
- tmp-spec-checkpoint-15000/generated_smiles_100k_0.csv +0 -0
- tmp-spec-checkpoint-15000/generated_smiles_100k_1.csv +0 -0
- tmp-spec-checkpoint-15000/generated_smiles_100k_2.csv +0 -0
- tmp-spec-checkpoint-15000/generated_smiles_1M.csv +3 -0
- tmp-spec-checkpoint-15000/generated_smiles_1M_0.csv +3 -0
- tmp-spec-checkpoint-15000/generated_smiles_1M_1.csv +3 -0
- tmp-spec-checkpoint-15000/generated_smiles_1M_2.csv +3 -0
- tmp-spec-checkpoint-15000/generated_smiles_30k.csv +0 -0
- tmp-spec-checkpoint-15000/generated_smiles_30k_0.csv +0 -0
- tmp-spec-checkpoint-15000/generated_smiles_30k_1.csv +0 -0
- tmp-spec-checkpoint-15000/generated_smiles_30k_2.csv +0 -0
- tmp-spec-checkpoint-15000/pytorch_model.bin +3 -0
- tmp-spec-checkpoint-15000/result_FCD_SNN_Frag_Scaf.json +19 -0
- tmp-spec-checkpoint-15000/result_SA_wasserstein.json +7 -0
- tmp-spec-checkpoint-15000/result_novelty_total.json +3 -0
- tmp-spec-checkpoint-15000/result_unique@1k_unique@10k_IntDiv_IntDiv2_logP_wasserstein_QED_wasserstein_weight_wasserstein_NP_wasserstein.json +23 -0
- tmp-spec-checkpoint-15000/special_tokens_map.json +30 -0
- tmp-spec-checkpoint-15000/tokenizer.json +193 -0
- tmp-spec-checkpoint-15000/tokenizer_config.json +43 -0
- tmp-spec-checkpoint-15000/training_args.bin +3 -0
- tmp-spec-checkpoint-20000/config.json +30 -0
- tmp-spec-checkpoint-20000/generated_smiles.csv +0 -0
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{
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"attention_bias": false,
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"attention_dropout": 0.0,
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"bos_token_id": 2,
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"eos_token_id": 3,
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"fused_mlp": false,
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"hidden_act": "silu",
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"hidden_size": 512,
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"initializer_range": 0.02,
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"intermediate_size": 1024,
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"max_position_embeddings": 2048,
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"max_seq_length": 128,
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"mlp_bias": false,
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"model_type": "llama",
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tmp-spec-checkpoint-10000/result_SA_wasserstein.json
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tmp-spec-checkpoint-10000/result_novelty_total.json
ADDED
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tmp-spec-checkpoint-10000/result_unique@1k_unique@10k_IntDiv_IntDiv2_logP_wasserstein_QED_wasserstein_weight_wasserstein_NP_wasserstein.json
ADDED
|
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|
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| 22 |
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| 23 |
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tmp-spec-checkpoint-10000/special_tokens_map.json
ADDED
|
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|
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| 10 |
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|
| 17 |
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|
| 18 |
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|
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|
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| 22 |
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| 24 |
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| 26 |
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|
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|
| 28 |
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|
| 29 |
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|
| 30 |
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tmp-spec-checkpoint-10000/tokenizer.json
ADDED
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| 113 |
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"model": {
|
| 114 |
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|
| 115 |
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|
| 116 |
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|
| 117 |
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|
| 118 |
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| 119 |
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|
| 120 |
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|
| 121 |
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|
| 122 |
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|
| 123 |
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|
| 124 |
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|
| 125 |
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|
| 126 |
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|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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|
| 136 |
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|
| 137 |
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|
| 138 |
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|
| 139 |
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|
| 140 |
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|
| 141 |
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|
| 142 |
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"s": 26,
|
| 143 |
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"Cl": 27,
|
| 144 |
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|
| 145 |
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"o": 29,
|
| 146 |
+
"#": 30,
|
| 147 |
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"Br": 31,
|
| 148 |
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"%12": 32,
|
| 149 |
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|
| 150 |
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|
| 151 |
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"%13": 35,
|
| 152 |
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"I": 36,
|
| 153 |
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"[N-]": 37,
|
| 154 |
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"P": 38,
|
| 155 |
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"[n+]": 39,
|
| 156 |
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"%14": 40,
|
| 157 |
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"-": 41,
|
| 158 |
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"[Si]": 42,
|
| 159 |
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"[S+]": 43,
|
| 160 |
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"%15": 44,
|
| 161 |
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"B": 45,
|
| 162 |
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"%16": 46,
|
| 163 |
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"[NH+]": 47,
|
| 164 |
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"[B-]": 48,
|
| 165 |
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"%17": 49,
|
| 166 |
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"[NH2+]": 50,
|
| 167 |
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"[O]": 51,
|
| 168 |
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"[NH3+]": 52,
|
| 169 |
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"[PH]": 53,
|
| 170 |
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"[n-]": 54,
|
| 171 |
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"%18": 55,
|
| 172 |
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"[nH+]": 56,
|
| 173 |
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"[Sn]": 57,
|
| 174 |
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"[s+]": 58,
|
| 175 |
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"%19": 59,
|
| 176 |
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|
| 177 |
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"[Cl-]": 61,
|
| 178 |
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|
| 179 |
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|
| 180 |
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|
| 181 |
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|
| 182 |
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|
| 183 |
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|
| 184 |
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|
| 185 |
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"[SH]": 69,
|
| 186 |
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"[NH]": 70,
|
| 187 |
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|
| 188 |
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|
| 189 |
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|
| 190 |
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|
| 191 |
+
"unk_token": "<unk>"
|
| 192 |
+
}
|
| 193 |
+
}
|
tmp-spec-checkpoint-10000/tokenizer_config.json
ADDED
|
@@ -0,0 +1,43 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"added_tokens_decoder": {
|
| 3 |
+
"0": {
|
| 4 |
+
"content": "<unk>",
|
| 5 |
+
"lstrip": false,
|
| 6 |
+
"normalized": false,
|
| 7 |
+
"rstrip": false,
|
| 8 |
+
"single_word": false,
|
| 9 |
+
"special": true
|
| 10 |
+
},
|
| 11 |
+
"1": {
|
| 12 |
+
"content": "<pad>",
|
| 13 |
+
"lstrip": false,
|
| 14 |
+
"normalized": false,
|
| 15 |
+
"rstrip": false,
|
| 16 |
+
"single_word": false,
|
| 17 |
+
"special": true
|
| 18 |
+
},
|
| 19 |
+
"2": {
|
| 20 |
+
"content": "<bos>",
|
| 21 |
+
"lstrip": false,
|
| 22 |
+
"normalized": false,
|
| 23 |
+
"rstrip": false,
|
| 24 |
+
"single_word": false,
|
| 25 |
+
"special": true
|
| 26 |
+
},
|
| 27 |
+
"3": {
|
| 28 |
+
"content": "<eos>",
|
| 29 |
+
"lstrip": false,
|
| 30 |
+
"normalized": false,
|
| 31 |
+
"rstrip": false,
|
| 32 |
+
"single_word": false,
|
| 33 |
+
"special": true
|
| 34 |
+
}
|
| 35 |
+
},
|
| 36 |
+
"bos_token": "<bos>",
|
| 37 |
+
"clean_up_tokenization_spaces": true,
|
| 38 |
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"eos_token": "<eos>",
|
| 39 |
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"model_max_length": 1000000000000000019884624838656,
|
| 40 |
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"pad_token": "<pad>",
|
| 41 |
+
"tokenizer_class": "PreTrainedTokenizerFast",
|
| 42 |
+
"unk_token": "<unk>"
|
| 43 |
+
}
|
tmp-spec-checkpoint-10000/training_args.bin
ADDED
|
@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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| 3 |
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size 6584
|
tmp-spec-checkpoint-15000/config.json
ADDED
|
@@ -0,0 +1,30 @@
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|
|
|
|
|
|
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|
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|
| 1 |
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|
| 2 |
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|
| 3 |
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|
| 4 |
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| 10 |
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|
| 11 |
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| 15 |
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| 17 |
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|
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|
| 19 |
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| 22 |
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| 25 |
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|
| 26 |
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|
| 27 |
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"use_cache": true,
|
| 28 |
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"use_flash_attn": true,
|
| 29 |
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"vocab_size": 74
|
| 30 |
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|
tmp-spec-checkpoint-15000/generated_smiles.csv
ADDED
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tmp-spec-checkpoint-15000/generated_smiles_100k.csv
ADDED
|
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tmp-spec-checkpoint-15000/generated_smiles_100k_0.csv
ADDED
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tmp-spec-checkpoint-15000/generated_smiles_100k_1.csv
ADDED
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tmp-spec-checkpoint-15000/generated_smiles_100k_2.csv
ADDED
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tmp-spec-checkpoint-15000/generated_smiles_1M.csv
ADDED
|
@@ -0,0 +1,3 @@
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tmp-spec-checkpoint-15000/generated_smiles_1M_0.csv
ADDED
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size 47315469
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ADDED
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ADDED
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ADDED
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tmp-spec-checkpoint-15000/generated_smiles_30k_0.csv
ADDED
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tmp-spec-checkpoint-15000/generated_smiles_30k_1.csv
ADDED
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tmp-spec-checkpoint-15000/generated_smiles_30k_2.csv
ADDED
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tmp-spec-checkpoint-15000/pytorch_model.bin
ADDED
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@@ -0,0 +1,3 @@
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size 63115855
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tmp-spec-checkpoint-15000/result_FCD_SNN_Frag_Scaf.json
ADDED
|
@@ -0,0 +1,19 @@
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| 5 |
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| 16 |
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| 17 |
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| 18 |
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|
| 19 |
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|
tmp-spec-checkpoint-15000/result_SA_wasserstein.json
ADDED
|
@@ -0,0 +1,7 @@
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| 1 |
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| 6 |
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|
| 7 |
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|
tmp-spec-checkpoint-15000/result_novelty_total.json
ADDED
|
@@ -0,0 +1,3 @@
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|
|
|
|
|
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|
|
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|
| 1 |
+
{
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| 2 |
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"novelty_total": 0.9991406413749738
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| 3 |
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}
|
tmp-spec-checkpoint-15000/result_unique@1k_unique@10k_IntDiv_IntDiv2_logP_wasserstein_QED_wasserstein_weight_wasserstein_NP_wasserstein.json
ADDED
|
@@ -0,0 +1,23 @@
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|
|
| 1 |
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{
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| 2 |
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|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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| 7 |
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| 8 |
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|
| 9 |
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"logP_wasserstein/test": 0.11556755788981397
|
| 10 |
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},
|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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},
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| 15 |
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"weight_wasserstein": {
|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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"NP_wasserstein": {
|
| 20 |
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|
| 21 |
+
"NP_wasserstein/test": 0.07274505519831714
|
| 22 |
+
}
|
| 23 |
+
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|
tmp-spec-checkpoint-15000/special_tokens_map.json
ADDED
|
@@ -0,0 +1,30 @@
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|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
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"bos_token": {
|
| 3 |
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"content": "<bos>",
|
| 4 |
+
"lstrip": false,
|
| 5 |
+
"normalized": false,
|
| 6 |
+
"rstrip": false,
|
| 7 |
+
"single_word": false
|
| 8 |
+
},
|
| 9 |
+
"eos_token": {
|
| 10 |
+
"content": "<eos>",
|
| 11 |
+
"lstrip": false,
|
| 12 |
+
"normalized": false,
|
| 13 |
+
"rstrip": false,
|
| 14 |
+
"single_word": false
|
| 15 |
+
},
|
| 16 |
+
"pad_token": {
|
| 17 |
+
"content": "<pad>",
|
| 18 |
+
"lstrip": false,
|
| 19 |
+
"normalized": false,
|
| 20 |
+
"rstrip": false,
|
| 21 |
+
"single_word": false
|
| 22 |
+
},
|
| 23 |
+
"unk_token": {
|
| 24 |
+
"content": "<unk>",
|
| 25 |
+
"lstrip": false,
|
| 26 |
+
"normalized": false,
|
| 27 |
+
"rstrip": false,
|
| 28 |
+
"single_word": false
|
| 29 |
+
}
|
| 30 |
+
}
|
tmp-spec-checkpoint-15000/tokenizer.json
ADDED
|
@@ -0,0 +1,193 @@
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|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
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|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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"Regex": "(\\[[^\\]]+]|Br?|Cl?|N|O|S|P|F|I|b|c|n|o|s|p|\\(|\\)|\\.|=|#|-|\\+|\\\\\\\\|\\/|:|~|@|\\?|>>?|\\*|\\$|\\%[0-9]{2}|[0-9])"
|
| 48 |
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|
| 49 |
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"behavior": "Isolated",
|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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{
|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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{
|
| 76 |
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|
| 77 |
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|
| 78 |
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|
| 79 |
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|
| 80 |
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},
|
| 81 |
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{
|
| 82 |
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"Sequence": {
|
| 83 |
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"id": "B",
|
| 84 |
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"type_id": 1
|
| 85 |
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}
|
| 86 |
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}
|
| 87 |
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],
|
| 88 |
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"special_tokens": {
|
| 89 |
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"<bos>": {
|
| 90 |
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"id": "<bos>",
|
| 91 |
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"ids": [
|
| 92 |
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|
| 93 |
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],
|
| 94 |
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"tokens": [
|
| 95 |
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"<bos>"
|
| 96 |
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|
| 97 |
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|
| 98 |
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|
| 99 |
+
"id": "<eos>",
|
| 100 |
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"ids": [
|
| 101 |
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|
| 102 |
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|
| 103 |
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"tokens": [
|
| 104 |
+
"<eos>"
|
| 105 |
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]
|
| 106 |
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}
|
| 107 |
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}
|
| 108 |
+
},
|
| 109 |
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"decoder": {
|
| 110 |
+
"type": "BPEDecoder",
|
| 111 |
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"suffix": "</w>"
|
| 112 |
+
},
|
| 113 |
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"model": {
|
| 114 |
+
"type": "WordLevel",
|
| 115 |
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"vocab": {
|
| 116 |
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"<unk>": 0,
|
| 117 |
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|
| 118 |
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|
| 119 |
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|
| 120 |
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|
| 121 |
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|
| 122 |
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|
| 123 |
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|
| 124 |
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|
| 125 |
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|
| 126 |
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|
| 127 |
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")": 11,
|
| 128 |
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|
| 129 |
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|
| 130 |
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"6": 14,
|
| 131 |
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"4": 15,
|
| 132 |
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"7": 16,
|
| 133 |
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"8": 17,
|
| 134 |
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"3": 18,
|
| 135 |
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"2": 19,
|
| 136 |
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|
| 137 |
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"9": 21,
|
| 138 |
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"F": 22,
|
| 139 |
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|
| 140 |
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|
| 141 |
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|
| 142 |
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"s": 26,
|
| 143 |
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"Cl": 27,
|
| 144 |
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|
| 145 |
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"o": 29,
|
| 146 |
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"#": 30,
|
| 147 |
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"Br": 31,
|
| 148 |
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|
| 149 |
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"[N+]": 33,
|
| 150 |
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"[O-]": 34,
|
| 151 |
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"%13": 35,
|
| 152 |
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"I": 36,
|
| 153 |
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"[N-]": 37,
|
| 154 |
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|
| 155 |
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"[n+]": 39,
|
| 156 |
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|
| 157 |
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"-": 41,
|
| 158 |
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|
| 159 |
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|
| 160 |
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|
| 161 |
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|
| 162 |
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|
| 163 |
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|
| 164 |
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"[B-]": 48,
|
| 165 |
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|
| 166 |
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"[NH2+]": 50,
|
| 167 |
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"[O]": 51,
|
| 168 |
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"[NH3+]": 52,
|
| 169 |
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"[PH]": 53,
|
| 170 |
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"[n-]": 54,
|
| 171 |
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"%18": 55,
|
| 172 |
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"[nH+]": 56,
|
| 173 |
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"[Sn]": 57,
|
| 174 |
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"[s+]": 58,
|
| 175 |
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|
| 176 |
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"[Se]": 60,
|
| 177 |
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"[Cl-]": 61,
|
| 178 |
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|
| 179 |
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"[N]": 63,
|
| 180 |
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"[C-]": 64,
|
| 181 |
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"[C]": 65,
|
| 182 |
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"[SiH]": 66,
|
| 183 |
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"%21": 67,
|
| 184 |
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"[O+]": 68,
|
| 185 |
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"[SH]": 69,
|
| 186 |
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"[NH]": 70,
|
| 187 |
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|
| 188 |
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"[c-]": 72,
|
| 189 |
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"[o+]": 73
|
| 190 |
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},
|
| 191 |
+
"unk_token": "<unk>"
|
| 192 |
+
}
|
| 193 |
+
}
|
tmp-spec-checkpoint-15000/tokenizer_config.json
ADDED
|
@@ -0,0 +1,43 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"added_tokens_decoder": {
|
| 3 |
+
"0": {
|
| 4 |
+
"content": "<unk>",
|
| 5 |
+
"lstrip": false,
|
| 6 |
+
"normalized": false,
|
| 7 |
+
"rstrip": false,
|
| 8 |
+
"single_word": false,
|
| 9 |
+
"special": true
|
| 10 |
+
},
|
| 11 |
+
"1": {
|
| 12 |
+
"content": "<pad>",
|
| 13 |
+
"lstrip": false,
|
| 14 |
+
"normalized": false,
|
| 15 |
+
"rstrip": false,
|
| 16 |
+
"single_word": false,
|
| 17 |
+
"special": true
|
| 18 |
+
},
|
| 19 |
+
"2": {
|
| 20 |
+
"content": "<bos>",
|
| 21 |
+
"lstrip": false,
|
| 22 |
+
"normalized": false,
|
| 23 |
+
"rstrip": false,
|
| 24 |
+
"single_word": false,
|
| 25 |
+
"special": true
|
| 26 |
+
},
|
| 27 |
+
"3": {
|
| 28 |
+
"content": "<eos>",
|
| 29 |
+
"lstrip": false,
|
| 30 |
+
"normalized": false,
|
| 31 |
+
"rstrip": false,
|
| 32 |
+
"single_word": false,
|
| 33 |
+
"special": true
|
| 34 |
+
}
|
| 35 |
+
},
|
| 36 |
+
"bos_token": "<bos>",
|
| 37 |
+
"clean_up_tokenization_spaces": true,
|
| 38 |
+
"eos_token": "<eos>",
|
| 39 |
+
"model_max_length": 1000000000000000019884624838656,
|
| 40 |
+
"pad_token": "<pad>",
|
| 41 |
+
"tokenizer_class": "PreTrainedTokenizerFast",
|
| 42 |
+
"unk_token": "<unk>"
|
| 43 |
+
}
|
tmp-spec-checkpoint-15000/training_args.bin
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:634148355b42ee0de306ebb5fc5e0474a7658df467b360eba0c60e507cf38172
|
| 3 |
+
size 6584
|
tmp-spec-checkpoint-20000/config.json
ADDED
|
@@ -0,0 +1,30 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"attention_bias": false,
|
| 3 |
+
"attention_dropout": 0.0,
|
| 4 |
+
"bos_token_id": 2,
|
| 5 |
+
"eos_token_id": 3,
|
| 6 |
+
"fused_bias_fc": false,
|
| 7 |
+
"fused_dropout_add_ln": false,
|
| 8 |
+
"fused_mlp": false,
|
| 9 |
+
"hidden_act": "silu",
|
| 10 |
+
"hidden_size": 512,
|
| 11 |
+
"initializer_range": 0.02,
|
| 12 |
+
"intermediate_size": 1024,
|
| 13 |
+
"max_position_embeddings": 2048,
|
| 14 |
+
"max_seq_length": 128,
|
| 15 |
+
"mlp_bias": false,
|
| 16 |
+
"model_type": "llama",
|
| 17 |
+
"num_attention_heads": 8,
|
| 18 |
+
"num_hidden_layers": 12,
|
| 19 |
+
"num_key_value_heads": 8,
|
| 20 |
+
"pretraining_tp": 1,
|
| 21 |
+
"residual_in_fp32": true,
|
| 22 |
+
"rms_norm_eps": 1e-06,
|
| 23 |
+
"rope_scaling": null,
|
| 24 |
+
"rope_theta": 10000.0,
|
| 25 |
+
"tie_word_embeddings": false,
|
| 26 |
+
"transformers_version": "4.43.4",
|
| 27 |
+
"use_cache": true,
|
| 28 |
+
"use_flash_attn": true,
|
| 29 |
+
"vocab_size": 74
|
| 30 |
+
}
|
tmp-spec-checkpoint-20000/generated_smiles.csv
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|