commit 8f49d4701b41f3a5829a28b1809a88fbf839dc85 Author: ModelHub XC Date: Tue Jun 9 19:07:20 2026 +0800 初始化项目，由ModelHub XC社区提供模型 Model: kojima-lab/molcrawl-compounds-guacamol-gpt2-small Source: Original Platform diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 0000000..a6344aa --- /dev/null +++ b/.gitattributes @@ -0,0 +1,35 @@ +*.7z filter=lfs diff=lfs merge=lfs -text +*.arrow filter=lfs diff=lfs merge=lfs -text +*.bin filter=lfs diff=lfs merge=lfs -text +*.bz2 filter=lfs diff=lfs merge=lfs -text +*.ckpt filter=lfs diff=lfs merge=lfs -text +*.ftz filter=lfs diff=lfs merge=lfs -text +*.gz filter=lfs diff=lfs merge=lfs -text +*.h5 filter=lfs diff=lfs merge=lfs -text +*.joblib filter=lfs diff=lfs merge=lfs -text +*.lfs.* filter=lfs diff=lfs merge=lfs -text +*.mlmodel filter=lfs diff=lfs merge=lfs -text +*.model filter=lfs diff=lfs merge=lfs -text +*.msgpack filter=lfs diff=lfs merge=lfs -text +*.npy filter=lfs diff=lfs merge=lfs -text +*.npz filter=lfs diff=lfs merge=lfs -text +*.onnx filter=lfs diff=lfs merge=lfs -text +*.ot filter=lfs diff=lfs merge=lfs -text +*.parquet filter=lfs diff=lfs merge=lfs -text +*.pb filter=lfs diff=lfs merge=lfs -text +*.pickle filter=lfs diff=lfs merge=lfs -text +*.pkl filter=lfs diff=lfs merge=lfs -text +*.pt filter=lfs diff=lfs merge=lfs -text +*.pth filter=lfs diff=lfs merge=lfs -text +*.rar filter=lfs diff=lfs merge=lfs -text +*.safetensors filter=lfs diff=lfs merge=lfs -text +saved_model/**/* filter=lfs diff=lfs merge=lfs -text +*.tar.* filter=lfs diff=lfs merge=lfs -text +*.tar filter=lfs diff=lfs merge=lfs -text +*.tflite filter=lfs diff=lfs merge=lfs -text +*.tgz filter=lfs diff=lfs merge=lfs -text +*.wasm filter=lfs diff=lfs merge=lfs -text +*.xz filter=lfs diff=lfs merge=lfs -text +*.zip filter=lfs diff=lfs merge=lfs -text +*.zst filter=lfs diff=lfs merge=lfs -text +*tfevents* filter=lfs diff=lfs merge=lfs -text diff --git a/README.md b/README.md new file mode 100644 index 0000000..d3acdf8 --- /dev/null +++ b/README.md @@ -0,0 +1,73 @@ +--- +license: apache-2.0 +tags: +- pytorch +- gpt2 +- molecule-compound +pipeline_tag: text-generation +--- + +# molcrawl-compounds-guacamol-gpt2-small + +## Model Description + +GPT-2 small (124M parameters) fine-tuned on [GuacaMol](https://github.com/BenevolentAI/guacamol) SMILES data, starting from the `molcrawl-compounds-gpt2-small` pre-trained model. + +The tokenizer is a character-level BPE tokenizer (vocab_size=612). Input SMILES strings should be passed **without** spaces. The `[SEP]` token (id=13) is used as the end-of-sequence marker. + +## Datasets + +- **GuacaMol**: [https://github.com/BenevolentAI/guacamol](https://github.com/BenevolentAI/guacamol) (Fine-tuning dataset) + +- **Model Type**: gpt2 +- **Data Type**: Molecule/Compound +- **Training Date**: 2026-04-24 + +## Usage + +```python +from transformers import AutoModelForCausalLM, AutoTokenizer +import torch + +model = AutoModelForCausalLM.from_pretrained("kojima-lab/molcrawl-compounds-guacamol-gpt2-small") +tokenizer = AutoTokenizer.from_pretrained("kojima-lab/molcrawl-compounds-guacamol-gpt2-small") + +# Generate SMILES string +prompt = "CC(=O)O" +input_ids = tokenizer.encode(prompt, return_tensors="pt") +with torch.no_grad(): + output_ids = model.generate( + input_ids, + max_new_tokens=50, + do_sample=True, + temperature=0.8, + eos_token_id=tokenizer.convert_tokens_to_ids("[SEP]"), # [SEP] is EOS for compounds + pad_token_id=0, + ) +print(tokenizer.decode(output_ids[0], skip_special_tokens=True)) + +``` + +## Source Code + +Training pipeline, configuration files, and data preparation scripts are +available in the MolCrawl GitHub repository: +[https://github.com/mmai-framework-lab/MolCrawl](https://github.com/mmai-framework-lab/MolCrawl) + +## License + +This model is released under the APACHE-2.0 license. + +## Citation + +If you use this model, please cite: + +```bibtex +@misc{molcrawl_compounds_guacamol_gpt2_small, + title={molcrawl-compounds-guacamol-gpt2-small}, + author={{RIKEN}}, + year={2026}, + publisher={{Hugging Face}}, + url={{https://huggingface.co/kojima-lab/molcrawl-compounds-guacamol-gpt2-small}} +} +``` diff --git a/config.json b/config.json new file mode 100644 index 0000000..56aa837 --- /dev/null +++ b/config.json @@ -0,0 +1,34 @@ +{ + "architectures": [ + "GPT2LMHeadModel" + ], + "model_type": "gpt2", + "vocab_size": 612, + "n_positions": 1024, + "n_ctx": 1024, + "n_embd": 768, + "n_layer": 12, + "n_head": 12, + "n_inner": 3072, + "activation_function": "gelu_new", + "resid_pdrop": 0.0, + "embd_pdrop": 0.0, + "attn_pdrop": 0.0, + "layer_norm_epsilon": 1e-05, + "initializer_range": 0.02, + "use_cache": true, + "bos_token_id": 0, + "eos_token_id": 0, + "transformers_version": "4.0.0", + "_name_or_path": "riken-gpt2", + "_riken_model_args": { + "n_layer": 12, + "n_head": 12, + "n_embd": 768, + "block_size": 1024, + "bias": false, + "vocab_size": 612, + "dropout": 0.0 + }, + "_riken_bias": false +} \ No newline at end of file diff --git a/generation_config.json b/generation_config.json new file mode 100644 index 0000000..1a5ca11 --- /dev/null +++ b/generation_config.json @@ -0,0 +1,6 @@ +{ + "_from_model_config": true, + "bos_token_id": 0, + "eos_token_id": 0, + "transformers_version": "4.45.1" +} diff --git a/model.safetensors b/model.safetensors new file mode 100644 index 0000000..82552e4 --- /dev/null +++ b/model.safetensors @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:45e1742182829c146cdb8771942958aee6e11a738b0a1c54e39e649c1ca15e4c +size 345264768 diff --git a/pytorch_model.bin b/pytorch_model.bin new file mode 100644 index 0000000..acef1fe --- /dev/null +++ b/pytorch_model.bin @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:64363fa546ad6a85a81dac57e15f03817d36c9656fafb4011b3c0970dfe8eea3 +size 344866536 diff --git a/special_tokens_map.json b/special_tokens_map.json new file mode 100644 index 0000000..a8b3208 --- /dev/null +++ b/special_tokens_map.json @@ -0,0 +1,7 @@ +{ + "cls_token": "[CLS]", + "mask_token": "[MASK]", + "pad_token": "[PAD]", + "sep_token": "[SEP]", + "unk_token": "[UNK]" +} diff --git a/tokenizer.json b/tokenizer.json new file mode 100644 index 0000000..35d0fa4 --- /dev/null +++ b/tokenizer.json @@ -0,0 +1,681 @@ +{ + "version": "1.0", + "truncation": null, + "padding": null, + "added_tokens": [ + { + "id": 0, + "content": "[PAD]", + "single_word": false, + "lstrip": false, + "rstrip": false, + "normalized": false, + "special": true + }, + { + "id": 11, + "content": "[UNK]", + "single_word": false, + "lstrip": false, + "rstrip": false, + "normalized": false, + "special": true + }, + { + "id": 12, + "content": "[CLS]", + "single_word": false, + "lstrip": false, + "rstrip": false, + "normalized": false, + "special": true + }, + { + "id": 13, + "content": "[SEP]", + "single_word": false, + "lstrip": false, + "rstrip": false, + "normalized": false, + "special": true + }, + { + "id": 14, + "content": "[MASK]", + "single_word": false, + "lstrip": false, + "rstrip": false, + "normalized": false, + "special": true + } + ], + "normalizer": null, + "pre_tokenizer": { + "type": "Split", + "pattern": { + "Regex": "(\\[[^\\]]+]|Br?|Cl?|N|O|S|P|F|I|b|c|n|o|s|p|\\(|\\)|\\.|=|#|-|\\+|\\\\|\\/|:|~|@|\\?|>>?|\\*|\\$|\\%[0-9]{2}|[0-9])" + }, + "behavior": "Isolated", + "invert": false + }, + "post_processor": null, + "decoder": null, + "model": { + "type": "WordLevel", + "vocab": { + "[PAD]": 0, + "[unused1]": 1, + "[unused2]": 2, + "[unused3]": 3, + "[unused4]": 4, + "[unused5]": 5, + "[unused6]": 6, + "[unused7]": 7, + "[unused8]": 8, + "[unused9]": 9, + "[unused10]": 10, + "[UNK]": 11, + "[CLS]": 12, + "[SEP]": 13, + "[MASK]": 14, + "c": 15, + "C": 16, + "(": 17, + ")": 18, + "O": 19, + "1": 20, + "2": 21, + "=": 22, + "N": 23, + ".": 24, + "n": 25, + "3": 26, + "F": 27, + "Cl": 28, + ">>": 29, + "~": 30, + "-": 31, + "4": 32, + "[C@H]": 33, + "S": 34, + "[C@@H]": 35, + "[O-]": 36, + "Br": 37, + "#": 38, + "/": 39, + "[nH]": 40, + "[N+]": 41, + "s": 42, + "5": 43, + "o": 44, + "P": 45, + "[Na+]": 46, + "[Si]": 47, + "I": 48, + "[Na]": 49, + "[Pd]": 50, + "[K+]": 51, + "[K]": 52, + "[P]": 53, + "B": 54, + "[C@]": 55, + "[C@@]": 56, + "[Cl-]": 57, + "6": 58, + "[OH-]": 59, + "\\": 60, + "[N-]": 61, + "[Li]": 62, + "[H]": 63, + "[2H]": 64, + "[NH4+]": 65, + "[c-]": 66, + "[P-]": 67, + "[Cs+]": 68, + "[Li+]": 69, + "[Cs]": 70, + "[NaH]": 71, + "[H-]": 72, + "[O+]": 73, + "[BH4-]": 74, + "[Cu]": 75, + "7": 76, + "[Mg]": 77, + "[Fe+2]": 78, + "[n+]": 79, + "[Sn]": 80, + "[BH-]": 81, + "[Pd+2]": 82, + "[CH]": 83, + "[I-]": 84, + "[Br-]": 85, + "[C-]": 86, + "[Zn]": 87, + "[B-]": 88, + "[F-]": 89, + "[Al]": 90, + "[P+]": 91, + "[BH3-]": 92, + "[Fe]": 93, + "[C]": 94, + "[AlH4]": 95, + "[Ni]": 96, + "[SiH]": 97, + "8": 98, + "[Cu+2]": 99, + "[Mn]": 100, + "[AlH]": 101, + "[nH+]": 102, + "[AlH4-]": 103, + "[O-2]": 104, + "[Cr]": 105, + "[Mg+2]": 106, + "[NH3+]": 107, + "[S@]": 108, + "[Pt]": 109, + "[Al+3]": 110, + "[S@@]": 111, + "[S-]": 112, + "[Ti]": 113, + "[Zn+2]": 114, + "[PH]": 115, + "[NH2+]": 116, + "[Ru]": 117, + "[Ag+]": 118, + "[S+]": 119, + "[I+3]": 120, + "[NH+]": 121, + "[Ca+2]": 122, + "[Ag]": 123, + "9": 124, + "[Os]": 125, + "[Se]": 126, + "[SiH2]": 127, + "[Ca]": 128, + "[Ti+4]": 129, + "[Ac]": 130, + "[Cu+]": 131, + "[S]": 132, + "[Rh]": 133, + "[Cl+3]": 134, + "[cH-]": 135, + "[Zn+]": 136, + "[O]": 137, + "[Cl+]": 138, + "[SH]": 139, + "[H+]": 140, + "[Pd+]": 141, + "[se]": 142, + "[PH+]": 143, + "[I]": 144, + "[Pt+2]": 145, + "[C+]": 146, + "[Mg+]": 147, + "[Hg]": 148, + "[W]": 149, + "[SnH]": 150, + "[SiH3]": 151, + "[Fe+3]": 152, + "[NH]": 153, + "[Mo]": 154, + "[CH2+]": 155, + "%10": 156, + "[CH2-]": 157, + "[CH2]": 158, + "[n-]": 159, + "[Ce+4]": 160, + "[NH-]": 161, + "[Co]": 162, + "[I+]": 163, + "[PH2]": 164, + "[Pt+4]": 165, + "[Ce]": 166, + "[B]": 167, + "[Sn+2]": 168, + "[Ba+2]": 169, + "%11": 170, + "[Fe-3]": 171, + "[18F]": 172, + "[SH-]": 173, + "[Pb+2]": 174, + "[Os-2]": 175, + "[Zr+4]": 176, + "[N]": 177, + "[Ir]": 178, + "[Bi]": 179, + "[Ni+2]": 180, + "[P@]": 181, + "[Co+2]": 182, + "[s+]": 183, + "[As]": 184, + "[P+3]": 185, + "[Hg+2]": 186, + "[Yb+3]": 187, + "[CH-]": 188, + "[Zr+2]": 189, + "[Mn+2]": 190, + "[CH+]": 191, + "[In]": 192, + "[KH]": 193, + "[Ce+3]": 194, + "[Zr]": 195, + "[AlH2-]": 196, + "[OH2+]": 197, + "[Ti+3]": 198, + "[Rh+2]": 199, + "[Sb]": 200, + "[S-2]": 201, + "%12": 202, + "[P@@]": 203, + "[Si@H]": 204, + "[Mn+4]": 205, + "p": 206, + "[Ba]": 207, + "[NH2-]": 208, + "[Ge]": 209, + "[Pb+4]": 210, + "[Cr+3]": 211, + "[Au]": 212, + "[LiH]": 213, + "[Sc+3]": 214, + "[o+]": 215, + "[Rh-3]": 216, + "%13": 217, + "[Br]": 218, + "[Sb-]": 219, + "[S@+]": 220, + "[I+2]": 221, + "[Ar]": 222, + "[V]": 223, + "[Cu-]": 224, + "[Al-]": 225, + "[Te]": 226, + "[13c]": 227, + "[13C]": 228, + "[Cl]": 229, + "[PH4+]": 230, + "[SiH4]": 231, + "[te]": 232, + "[CH3-]": 233, + "[S@@+]": 234, + "[Rh+3]": 235, + "[SH+]": 236, + "[Bi+3]": 237, + "[Br+2]": 238, + "[La]": 239, + "[La+3]": 240, + "[Pt-2]": 241, + "[N@@]": 242, + "[PH3+]": 243, + "[N@]": 244, + "[Si+4]": 245, + "[Sr+2]": 246, + "[Al+]": 247, + "[Pb]": 248, + "[SeH]": 249, + "[Si-]": 250, + "[V+5]": 251, + "[Y+3]": 252, + "[Re]": 253, + "[Ru+]": 254, + "[Sm]": 255, + "*": 256, + "[3H]": 257, + "[NH2]": 258, + "[Ag-]": 259, + "[13CH3]": 260, + "[OH+]": 261, + "[Ru+3]": 262, + "[OH]": 263, + "[Gd+3]": 264, + "[13CH2]": 265, + "[In+3]": 266, + "[Si@@]": 267, + "[Si@]": 268, + "[Ti+2]": 269, + "[Sn+]": 270, + "[Cl+2]": 271, + "[AlH-]": 272, + "[Pd-2]": 273, + "[SnH3]": 274, + "[B+3]": 275, + "[Cu-2]": 276, + "[Nd+3]": 277, + "[Pb+3]": 278, + "[13cH]": 279, + "[Fe-4]": 280, + "[Ga]": 281, + "[Sn+4]": 282, + "[Hg+]": 283, + "[11CH3]": 284, + "[Hf]": 285, + "[Pr]": 286, + "[Y]": 287, + "[S+2]": 288, + "[Cd]": 289, + "[Cr+6]": 290, + "[Zr+3]": 291, + "[Rh+]": 292, + "[CH3]": 293, + "[N-3]": 294, + "[Hf+2]": 295, + "[Th]": 296, + "[Sb+3]": 297, + "%14": 298, + "[Cr+2]": 299, + "[Ru+2]": 300, + "[Hf+4]": 301, + "[14C]": 302, + "[Ta]": 303, + "[Tl+]": 304, + "[B+]": 305, + "[Os+4]": 306, + "[PdH2]": 307, + "[Pd-]": 308, + "[Cd+2]": 309, + "[Co+3]": 310, + "[S+4]": 311, + "[Nb+5]": 312, + "[123I]": 313, + "[c+]": 314, + "[Rb+]": 315, + "[V+2]": 316, + "[CH3+]": 317, + "[Ag+2]": 318, + "[cH+]": 319, + "[Mn+3]": 320, + "[Se-]": 321, + "[As-]": 322, + "[Eu+3]": 323, + "[SH2]": 324, + "[Sm+3]": 325, + "[IH+]": 326, + "%15": 327, + "[OH3+]": 328, + "[PH3]": 329, + "[IH2+]": 330, + "[SH2+]": 331, + "[Ir+3]": 332, + "[AlH3]": 333, + "[Sc]": 334, + "[Yb]": 335, + "[15NH2]": 336, + "[Lu]": 337, + "[sH+]": 338, + "[Gd]": 339, + "[18F-]": 340, + "[SH3+]": 341, + "[SnH4]": 342, + "[TeH]": 343, + "[Si@@H]": 344, + "[Ga+3]": 345, + "[CaH2]": 346, + "[Tl]": 347, + "[Ta+5]": 348, + "[GeH]": 349, + "[Br+]": 350, + "[Sr]": 351, + "[Tl+3]": 352, + "[Sm+2]": 353, + "[PH5]": 354, + "%16": 355, + "[N@@+]": 356, + "[Au+3]": 357, + "[C-4]": 358, + "[Nd]": 359, + "[Ti+]": 360, + "[IH]": 361, + "[N@+]": 362, + "[125I]": 363, + "[Eu]": 364, + "[Sn+3]": 365, + "[Nb]": 366, + "[Er+3]": 367, + "[123I-]": 368, + "[14c]": 369, + "%17": 370, + "[SnH2]": 371, + "[YH]": 372, + "[Sb+5]": 373, + "[Pr+3]": 374, + "[Ir+]": 375, + "[N+3]": 376, + "[AlH2]": 377, + "[19F]": 378, + "%18": 379, + "[Tb]": 380, + "[14CH]": 381, + "[Mo+4]": 382, + "[Si+]": 383, + "[BH]": 384, + "[Be]": 385, + "[Rb]": 386, + "[pH]": 387, + "%19": 388, + "%20": 389, + "[Xe]": 390, + "[Ir-]": 391, + "[Be+2]": 392, + "[C+4]": 393, + "[RuH2]": 394, + "[15NH]": 395, + "[U+2]": 396, + "[Au-]": 397, + "%21": 398, + "%22": 399, + "[Au+]": 400, + "[15n]": 401, + "[Al+2]": 402, + "[Tb+3]": 403, + "[15N]": 404, + "[V+3]": 405, + "[W+6]": 406, + "[14CH3]": 407, + "[Cr+4]": 408, + "[ClH+]": 409, + "b": 410, + "[Ti+6]": 411, + "[Nd+]": 412, + "[Zr+]": 413, + "[PH2+]": 414, + "[Fm]": 415, + "[N@H+]": 416, + "[RuH]": 417, + "[Dy+3]": 418, + "%23": 419, + "[Hf+3]": 420, + "[W+4]": 421, + "[11C]": 422, + "[13CH]": 423, + "[Er]": 424, + "[124I]": 425, + "[LaH]": 426, + "[F]": 427, + "[siH]": 428, + "[Ga+]": 429, + "[Cm]": 430, + "[GeH3]": 431, + "[IH-]": 432, + "[U+6]": 433, + "[SeH+]": 434, + "[32P]": 435, + "[SeH-]": 436, + "[Pt-]": 437, + "[Ir+2]": 438, + "[se+]": 439, + "[U]": 440, + "[F+]": 441, + "[BH2]": 442, + "[As+]": 443, + "[Cf]": 444, + "[ClH2+]": 445, + "[Ni+]": 446, + "[TeH3]": 447, + "[SbH2]": 448, + "[Ag+3]": 449, + "%24": 450, + "[18O]": 451, + "[PH4]": 452, + "[Os+2]": 453, + "[Na-]": 454, + "[Sb+2]": 455, + "[V+4]": 456, + "[Ho+3]": 457, + "[68Ga]": 458, + "[PH-]": 459, + "[Bi+2]": 460, + "[Ce+2]": 461, + "[Pd+3]": 462, + "[99Tc]": 463, + "[13C@@H]": 464, + "[Fe+6]": 465, + "[c]": 466, + "[GeH2]": 467, + "[10B]": 468, + "[Cu+3]": 469, + "[Mo+2]": 470, + "[Cr+]": 471, + "[Pd+4]": 472, + "[Dy]": 473, + "[AsH]": 474, + "[Ba+]": 475, + "[SeH2]": 476, + "[In+]": 477, + "[TeH2]": 478, + "[BrH+]": 479, + "[14cH]": 480, + "[W+]": 481, + "[13C@H]": 482, + "[AsH2]": 483, + "[In+2]": 484, + "[N+2]": 485, + "[N@@H+]": 486, + "[SbH]": 487, + "[60Co]": 488, + "[AsH4+]": 489, + "[AsH3]": 490, + "[18OH]": 491, + "[Ru-2]": 492, + "[Na-2]": 493, + "[CuH2]": 494, + "[31P]": 495, + "[Ti+5]": 496, + "[35S]": 497, + "[P@@H]": 498, + "[ArH]": 499, + "[Co+]": 500, + "[Zr-2]": 501, + "[BH2-]": 502, + "[131I]": 503, + "[SH5]": 504, + "[VH]": 505, + "[B+2]": 506, + "[Yb+2]": 507, + "[14C@H]": 508, + "[211At]": 509, + "[NH3+2]": 510, + "[IrH]": 511, + "[IrH2]": 512, + "[Rh-]": 513, + "[Cr-]": 514, + "[Sb+]": 515, + "[Ni+3]": 516, + "[TaH3]": 517, + "[Tl+2]": 518, + "[64Cu]": 519, + "[Tc]": 520, + "[Cd+]": 521, + "[1H]": 522, + "[15nH]": 523, + "[AlH2+]": 524, + "[FH+2]": 525, + "[BiH3]": 526, + "[Ru-]": 527, + "[Mo+6]": 528, + "[AsH+]": 529, + "[BaH2]": 530, + "[BaH]": 531, + "[Fe+4]": 532, + "[229Th]": 533, + "[Th+4]": 534, + "[As+3]": 535, + "[NH+3]": 536, + "[P@H]": 537, + "[Li-]": 538, + "[7NaH]": 539, + "[Bi+]": 540, + "[PtH+2]": 541, + "[p-]": 542, + "[Re+5]": 543, + "[NiH]": 544, + "[Ni-]": 545, + "[Xe+]": 546, + "[Ca+]": 547, + "[11c]": 548, + "[Rh+4]": 549, + "[AcH]": 550, + "[HeH]": 551, + "[Sc+2]": 552, + "[Mn+]": 553, + "[UH]": 554, + "[14CH2]": 555, + "[SiH4+]": 556, + "[18OH2]": 557, + "[Ac-]": 558, + "[Re+4]": 559, + "[118Sn]": 560, + "[153Sm]": 561, + "[P+2]": 562, + "[9CH]": 563, + "[9CH3]": 564, + "[Y-]": 565, + "[NiH2]": 566, + "[Si+2]": 567, + "[Mn+6]": 568, + "[ZrH2]": 569, + "[C-2]": 570, + "[Bi+5]": 571, + "[24NaH]": 572, + "[Fr]": 573, + "[15CH]": 574, + "[Se+]": 575, + "[At]": 576, + "[P-3]": 577, + "[124I-]": 578, + "[CuH2-]": 579, + "[Nb+4]": 580, + "[Nb+3]": 581, + "[MgH]": 582, + "[Ir+4]": 583, + "[67Ga+3]": 584, + "[67Ga]": 585, + "[13N]": 586, + "[15OH2]": 587, + "[2NH]": 588, + "[Ho]": 589, + "[Cn]": 590, + "[0*]": 591, + "[1*]": 592, + "[2*]": 593, + "[3*]": 594, + "[4*]": 595, + "[5*]": 596, + "[6*]": 597, + "[7*]": 598, + "[8*]": 599, + "[9*]": 600, + "[10*]": 601, + "[11*]": 602, + "[12*]": 603, + "[13*]": 604, + "[14*]": 605, + "[15*]": 606, + "[16*]": 607, + "[17*]": 608, + "[18*]": 609, + "[19*]": 610, + "[20*]": 611 + }, + "unk_token": "[UNK]" + } +} \ No newline at end of file diff --git a/tokenizer_config.json b/tokenizer_config.json new file mode 100644 index 0000000..293f2ae --- /dev/null +++ b/tokenizer_config.json @@ -0,0 +1,52 @@ +{ + "added_tokens_decoder": { + "0": { + "content": "[PAD]", + "lstrip": false, + "normalized": false, + "rstrip": false, + "single_word": false, + "special": true + }, + "11": { + "content": "[UNK]", + "lstrip": false, + "normalized": false, + "rstrip": false, + "single_word": false, + "special": true + }, + "12": { + "content": "[CLS]", + "lstrip": false, + "normalized": false, + "rstrip": false, + "single_word": false, + "special": true + }, + "13": { + "content": "[SEP]", + "lstrip": false, + "normalized": false, + "rstrip": false, + "single_word": false, + "special": true + }, + "14": { + "content": "[MASK]", + "lstrip": false, + "normalized": false, + "rstrip": false, + "single_word": false, + "special": true + } + }, + "clean_up_tokenization_spaces": false, + "cls_token": "[CLS]", + "mask_token": "[MASK]", + "model_max_length": 1000000000000000019884624838656, + "pad_token": "[PAD]", + "sep_token": "[SEP]", + "tokenizer_class": "PreTrainedTokenizerFast", + "unk_token": "[UNK]" +} diff --git a/training_args.json b/training_args.json new file mode 100644 index 0000000..d0af3a2 --- /dev/null +++ b/training_args.json @@ -0,0 +1,17 @@ +{ + "iteration": 2000, + "best_val_loss": 0.031413231045007706, + "early_stopping_counter": 1, + "learning_rate": 1e-05, + "batch_size": 8, + "block_size": 1024, + "model_args": { + "n_layer": 12, + "n_head": 12, + "n_embd": 768, + "block_size": 1024, + "bias": false, + "vocab_size": 612, + "dropout": 0.0 + } +} \ No newline at end of file diff --git a/vocab.txt b/vocab.txt new file mode 100644 index 0000000..cae7caa --- /dev/null +++ b/vocab.txt @@ -0,0 +1,612 @@ +[PAD] +[unused1] +[unused2] +[unused3] +[unused4] +[unused5] +[unused6] +[unused7] +[unused8] +[unused9] +[unused10] +[UNK] +[CLS] +[SEP] +[MASK] +c +C +( +) +O +1 +2 += +N +. +n +3 +F +Cl +>> +~ +- +4 +[C@H] +S +[C@@H] +[O-] +Br +# +/ +[nH] +[N+] +s +5 +o +P +[Na+] +[Si] +I +[Na] +[Pd] +[K+] +[K] +[P] +B +[C@] +[C@@] +[Cl-] +6 +[OH-] +\ +[N-] +[Li] +[H] +[2H] +[NH4+] +[c-] +[P-] +[Cs+] +[Li+] +[Cs] +[NaH] +[H-] +[O+] +[BH4-] +[Cu] +7 +[Mg] +[Fe+2] +[n+] +[Sn] +[BH-] +[Pd+2] +[CH] +[I-] +[Br-] +[C-] +[Zn] +[B-] +[F-] +[Al] +[P+] +[BH3-] +[Fe] +[C] +[AlH4] +[Ni] +[SiH] +8 +[Cu+2] +[Mn] +[AlH] +[nH+] +[AlH4-] +[O-2] +[Cr] +[Mg+2] +[NH3+] +[S@] +[Pt] +[Al+3] +[S@@] +[S-] +[Ti] +[Zn+2] +[PH] +[NH2+] +[Ru] +[Ag+] +[S+] +[I+3] +[NH+] +[Ca+2] +[Ag] +9 +[Os] +[Se] +[SiH2] +[Ca] +[Ti+4] +[Ac] +[Cu+] +[S] +[Rh] +[Cl+3] +[cH-] +[Zn+] +[O] +[Cl+] +[SH] +[H+] +[Pd+] +[se] +[PH+] +[I] +[Pt+2] +[C+] +[Mg+] +[Hg] +[W] +[SnH] +[SiH3] +[Fe+3] +[NH] +[Mo] +[CH2+] +%10 +[CH2-] +[CH2] +[n-] +[Ce+4] +[NH-] +[Co] +[I+] +[PH2] +[Pt+4] +[Ce] +[B] +[Sn+2] +[Ba+2] +%11 +[Fe-3] +[18F] +[SH-] +[Pb+2] +[Os-2] +[Zr+4] +[N] +[Ir] +[Bi] +[Ni+2] +[P@] +[Co+2] +[s+] +[As] +[P+3] +[Hg+2] +[Yb+3] +[CH-] +[Zr+2] +[Mn+2] +[CH+] +[In] +[KH] +[Ce+3] +[Zr] +[AlH2-] +[OH2+] +[Ti+3] +[Rh+2] +[Sb] +[S-2] +%12 +[P@@] +[Si@H] +[Mn+4] +p +[Ba] +[NH2-] +[Ge] +[Pb+4] +[Cr+3] +[Au] +[LiH] +[Sc+3] +[o+] +[Rh-3] +%13 +[Br] +[Sb-] +[S@+] +[I+2] +[Ar] +[V] +[Cu-] +[Al-] +[Te] +[13c] +[13C] +[Cl] +[PH4+] +[SiH4] +[te] +[CH3-] +[S@@+] +[Rh+3] +[SH+] +[Bi+3] +[Br+2] +[La] +[La+3] +[Pt-2] +[N@@] +[PH3+] +[N@] +[Si+4] +[Sr+2] +[Al+] +[Pb] +[SeH] +[Si-] +[V+5] +[Y+3] +[Re] +[Ru+] +[Sm] +* +[3H] +[NH2] +[Ag-] +[13CH3] +[OH+] +[Ru+3] +[OH] +[Gd+3] +[13CH2] +[In+3] +[Si@@] +[Si@] +[Ti+2] +[Sn+] +[Cl+2] +[AlH-] +[Pd-2] +[SnH3] +[B+3] +[Cu-2] +[Nd+3] +[Pb+3] +[13cH] +[Fe-4] +[Ga] +[Sn+4] +[Hg+] +[11CH3] +[Hf] +[Pr] +[Y] +[S+2] +[Cd] +[Cr+6] +[Zr+3] +[Rh+] +[CH3] +[N-3] +[Hf+2] +[Th] +[Sb+3] +%14 +[Cr+2] +[Ru+2] +[Hf+4] +[14C] +[Ta] +[Tl+] +[B+] +[Os+4] +[PdH2] +[Pd-] +[Cd+2] +[Co+3] +[S+4] +[Nb+5] +[123I] +[c+] +[Rb+] +[V+2] +[CH3+] +[Ag+2] +[cH+] +[Mn+3] +[Se-] +[As-] +[Eu+3] +[SH2] +[Sm+3] +[IH+] +%15 +[OH3+] +[PH3] +[IH2+] +[SH2+] +[Ir+3] +[AlH3] +[Sc] +[Yb] +[15NH2] +[Lu] +[sH+] +[Gd] +[18F-] +[SH3+] +[SnH4] +[TeH] +[Si@@H] +[Ga+3] +[CaH2] +[Tl] +[Ta+5] +[GeH] +[Br+] +[Sr] +[Tl+3] +[Sm+2] +[PH5] +%16 +[N@@+] +[Au+3] +[C-4] +[Nd] +[Ti+] +[IH] +[N@+] +[125I] +[Eu] +[Sn+3] +[Nb] +[Er+3] +[123I-] +[14c] +%17 +[SnH2] +[YH] +[Sb+5] +[Pr+3] +[Ir+] +[N+3] +[AlH2] +[19F] +%18 +[Tb] +[14CH] +[Mo+4] +[Si+] +[BH] +[Be] +[Rb] +[pH] +%19 +%20 +[Xe] +[Ir-] +[Be+2] +[C+4] +[RuH2] +[15NH] +[U+2] +[Au-] +%21 +%22 +[Au+] +[15n] +[Al+2] +[Tb+3] +[15N] +[V+3] +[W+6] +[14CH3] +[Cr+4] +[ClH+] +b +[Ti+6] +[Nd+] +[Zr+] +[PH2+] +[Fm] +[N@H+] +[RuH] +[Dy+3] +%23 +[Hf+3] +[W+4] +[11C] +[13CH] +[Er] +[124I] +[LaH] +[F] +[siH] +[Ga+] +[Cm] +[GeH3] +[IH-] +[U+6] +[SeH+] +[32P] +[SeH-] +[Pt-] +[Ir+2] +[se+] +[U] +[F+] +[BH2] +[As+] +[Cf] +[ClH2+] +[Ni+] +[TeH3] +[SbH2] +[Ag+3] +%24 +[18O] +[PH4] +[Os+2] +[Na-] +[Sb+2] +[V+4] +[Ho+3] +[68Ga] +[PH-] +[Bi+2] +[Ce+2] +[Pd+3] +[99Tc] +[13C@@H] +[Fe+6] +[c] +[GeH2] +[10B] +[Cu+3] +[Mo+2] +[Cr+] +[Pd+4] +[Dy] +[AsH] +[Ba+] +[SeH2] +[In+] +[TeH2] +[BrH+] +[14cH] +[W+] +[13C@H] +[AsH2] +[In+2] +[N+2] +[N@@H+] +[SbH] +[60Co] +[AsH4+] +[AsH3] +[18OH] +[Ru-2] +[Na-2] +[CuH2] +[31P] +[Ti+5] +[35S] +[P@@H] +[ArH] +[Co+] +[Zr-2] +[BH2-] +[131I] +[SH5] +[VH] +[B+2] +[Yb+2] +[14C@H] +[211At] +[NH3+2] +[IrH] +[IrH2] +[Rh-] +[Cr-] +[Sb+] +[Ni+3] +[TaH3] +[Tl+2] +[64Cu] +[Tc] +[Cd+] +[1H] +[15nH] +[AlH2+] +[FH+2] +[BiH3] +[Ru-] +[Mo+6] +[AsH+] +[BaH2] +[BaH] +[Fe+4] +[229Th] +[Th+4] +[As+3] +[NH+3] +[P@H] +[Li-] +[7NaH] +[Bi+] +[PtH+2] +[p-] +[Re+5] +[NiH] +[Ni-] +[Xe+] +[Ca+] +[11c] +[Rh+4] +[AcH] +[HeH] +[Sc+2] +[Mn+] +[UH] +[14CH2] +[SiH4+] +[18OH2] +[Ac-] +[Re+4] +[118Sn] +[153Sm] +[P+2] +[9CH] +[9CH3] +[Y-] +[NiH2] +[Si+2] +[Mn+6] +[ZrH2] +[C-2] +[Bi+5] +[24NaH] +[Fr] +[15CH] +[Se+] +[At] +[P-3] +[124I-] +[CuH2-] +[Nb+4] +[Nb+3] +[MgH] +[Ir+4] +[67Ga+3] +[67Ga] +[13N] +[15OH2] +[2NH] +[Ho] +[Cn] +[0*] +[1*] +[2*] +[3*] +[4*] +[5*] +[6*] +[7*] +[8*] +[9*] +[10*] +[11*] +[12*] +[13*] +[14*] +[15*] +[16*] +[17*] +[18*] +[19*] +[20*]