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config.json

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+{
+  "_name_or_path": "/data/users/mrdupont/emtrl/models/pretrained_cluster/mlm-bert-30",
+  "architectures": [
+    "BertForRegression"
+  ],
+  "attention_probs_dropout_prob": 0.1,
+  "classifier_dropout": null,
+  "hidden_act": "gelu",
+  "hidden_dropout_prob": 0.1,
+  "hidden_size": 768,
+  "id2label": {
+    "0": "MaxAbsEStateIndex",
+    "1": "MaxEStateIndex",
+    "2": "MinAbsEStateIndex",
+    "3": "MinEStateIndex",
+    "4": "qed",
+    "5": "SPS",
+    "6": "MolWt",
+    "7": "HeavyAtomMolWt",
+    "8": "ExactMolWt",
+    "9": "NumValenceElectrons",
+    "10": "NumRadicalElectrons",
+    "11": "MaxPartialCharge",
+    "12": "MinPartialCharge",
+    "13": "MaxAbsPartialCharge",
+    "14": "MinAbsPartialCharge",
+    "15": "FpDensityMorgan1",
+    "16": "FpDensityMorgan2",
+    "17": "FpDensityMorgan3",
+    "18": "BCUT2D_MWHI",
+    "19": "BCUT2D_MWLOW",
+    "20": "BCUT2D_CHGHI",
+    "21": "BCUT2D_CHGLO",
+    "22": "BCUT2D_LOGPHI",
+    "23": "BCUT2D_LOGPLOW",
+    "24": "BCUT2D_MRHI",
+    "25": "BCUT2D_MRLOW",
+    "26": "AvgIpc",
+    "27": "BalabanJ",
+    "28": "BertzCT",
+    "29": "Chi0",
+    "30": "Chi0n",
+    "31": "Chi0v",
+    "32": "Chi1",
+    "33": "Chi1n",
+    "34": "Chi1v",
+    "35": "Chi2n",
+    "36": "Chi2v",
+    "37": "Chi3n",
+    "38": "Chi3v",
+    "39": "Chi4n",
+    "40": "Chi4v",
+    "41": "HallKierAlpha",
+    "42": "Kappa1",
+    "43": "Kappa2",
+    "44": "Kappa3",
+    "45": "LabuteASA",
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+    "47": "PEOE_VSA10",
+    "48": "PEOE_VSA11",
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+    "52": "PEOE_VSA2",
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+    "55": "PEOE_VSA5",
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+    "57": "PEOE_VSA7",
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+    "111": "NumAromaticCarbocycles",
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+      "C1Cc2ccccc2": 1777,
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+      "##2c1C": 1795,
+      "##c1ccnc2cc": 1796,
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+      "Cc2nc3ccccc3": 1825,
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+      "C1CCC2C3CCC4": 1831,
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+      "CC1c1ccccc1": 1833,
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+      "nc2n": 1862,
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+      "##sc4c": 1865,
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+      "CN1CCOCC1": 1867,
+      "##NCC": 1868,
+      "Cc2ccc3ccccc3c2": 1869,
+      "Cc2cccc3ccccc23": 1870,
+      "##OCCN": 1871,
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+      "Nc1ccncc1": 1875,
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+      "CCn2c": 1877,
+      "CCn1ccc": 1878,
+      "Cc1cc2nc": 1879,
+      "Cc5ccc": 1880,
+      "c1ccccc1Br": 1881,
+      "CC3C2": 1882,
+      "c2cnc3": 1883,
+      "##2CCC3": 1884,
+      "c2oc": 1885,
+      "c3ccccc31": 1886,
+      "C1Cc2c": 1887,
+      "OC1OC": 1888,
+      "NCC1OC": 1889,
+      "CCCCc1nc": 1890,
+      "##onc1": 1891,
+      "##c34": 1892,
+      "c1cc2ccc": 1893,
+      "CCC3C4": 1894,
+      "ccnc2c1": 1895,
+      "Nc1sc2c": 1896,
+      "Nc1ccn": 1897,
+      "C2CCCC": 1898,
+      "Clc1ccc2c": 1899,
+      "c3cccc4ccccc34": 1900,
+      "##CCCCCC3": 1901,
+      "NCc1cccs1": 1902,
+      "##CC1O": 1903,
+      "##ccccc32": 1904,
+      "NOCC": 1905,
+      "CCO3": 1906,
+      "Cc3cccs3": 1907,
+      "##2ncnc": 1908,
+      "n2Cc2ccc": 1909,
+      "C1c2cc": 1910,
+      "cc2c1C": 1911,
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+      "CCOC1": 1913,
+      "NNc1ccc": 1914,
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+      "Sc1nnc": 1917,
+      "##C1CC": 1918,
+      "c2s1": 1919,
+      "CCOc1ccc2c": 1920,
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+      "c1cn2c": 1924,
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+      "c2cccc3c": 1926,
+      "##nc6": 1927,
+      "cc4Cl": 1928,
+      "OCc1cc": 1929,
+      "CCCCCCNC": 1930,
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+      "NC1c2ccccc2": 1932,
+      "ccc3N": 1933,
+      "ccc1Nc1ncc": 1934,
+      "##c1ccccc1F": 1935,
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+      "CNc2cc": 1937,
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+      "ncn3": 1939,
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+      "nc3ccccc13": 1941,
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+      "Cc1cncc": 1944,
+      "C2c3ccccc3": 1945,
+      "##n1cn": 1946,
+      "COCc1cc": 1947,
+      "nc3C": 1948,
+      "COCCCNC": 1949,
+      "##c2ccccc2O1": 1950,
+      "C1c2c": 1951,
+      "N4CCCC": 1952,
+      "CN1CCCCC1": 1953,
+      "##CC2CC2": 1954,
+      "SCCN": 1955,
+      "Cc4": 1956,
+      "c3s2": 1957,
+      "nc2c1C": 1958,
+      "C5CC5": 1959,
+      "n4cc": 1960,
+      "OCc3c": 1961,
+      "c3ccccc3S": 1962,
+      "##CC3CCC": 1963,
+      "CCC1C32": 1964,
+      "OCCNC": 1965,
+      "##SCC2": 1966,
+      "##c2ccccc2N": 1967,
+      "c4ccccc4c3": 1968,
+      "ncc12": 1969,
+      "##Sc2ccc": 1970,
+      "##CC2CC": 1971,
+      "##nn3C": 1972,
+      "Cn1c2ccccc2": 1973,
+      "CCCN2C": 1974,
+      "CSc1cccc": 1975,
+      "##CCN2": 1976,
+      "N1CC1": 1977,
+      "Nc2c3ccccc3": 1978,
+      "##N1CCCCC1": 1979,
+      "Cn1nnc": 1980,
+      "cn1C": 1981,
+      "CNCCC": 1982,
+      "NCC3CCCO3": 1983,
+      "NCc4cccc": 1984,
+      "CCC43C": 1985,
+      "Cc1ccccc1OC": 1986,
+      "cccc32": 1987,
+      "c6ccc": 1988,
+      "Nc1ncnc2c1ncn2C1OC": 1989,
+      "n2cccc2": 1990,
+      "c2cc3nc": 1991,
+      "CSc2nc3ccccc3": 1992,
+      "OCC2CC2": 1993,
+      "c4cncc": 1994,
+      "CC3CCCCC3": 1995,
+      "c3csc": 1996,
+      "Nc1cccc2ccccc12": 1997,
+      "Cc1ccc2oc": 1998,
+      "CCC1C32OO4": 1999,
+      "CCCN1CCC": 2000,
+      "N2CCc3ccccc3C2": 2001,
+      "cn3C": 2002,
+      "c1cc2ccccc2o1": 2003,
+      "##Sc1ccc": 2004,
+      "C4CCC": 2005,
+      "##S3": 2006,
+      "c2c1CC": 2007,
+      "ncc2c1": 2008,
+      "##N2CCOCC2": 2009,
+      "##CCO2": 2010,
+      "CC32": 2011,
+      "o4": 2012,
+      "c1cccc2c1": 2013,
+      "Nc1cn": 2014,
+      "NCCN2CCOCC2": 2015,
+      "Nc1cc2": 2016,
+      "CC4CC4": 2017,
+      "##cnnn2": 2018,
+      "##ncc3cc": 2019,
+      "oc3cc": 2020,
+      "##c1ccnc": 2021,
+      "C3CCOCC3": 2022,
+      "NCC1C": 2023,
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+      "Cc2csc": 2028,
+      "Nc3nccs3": 2029,
+      "##c1c2ccccc2": 2030,
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+      "cc4c": 2032,
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+      "SCCO": 2174,
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+      "##c3ccccc3O2": 2264,
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+      "NCCN3CCOCC3": 2275,
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+      "##nc2cc1OCCCN": 2306,
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+      "NCCSC": 2308,
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+      "N2CC2": 2330,
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+      "C3CCC21C": 2334,
+      "##Sc2ccccc21": 2335,
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+      "Cc1ccsc1C": 2337,
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+      "cc3cc": 2342,
+      "Cc1ccccc1S": 2343,
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+      "cc3c2C": 2345,
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+      "CCCCCc1ccc": 2347,
+      "CN4CCOCC4": 2348,
+      "##Oc1cccc": 2349,
+      "sc2c1CCCC2": 2350,
+      "2C": 2351,
+      "Cc3nc": 2352,
+      "OCCCCN": 2353,
+      "CCNC1": 2354,
+      "CCN1CCC2": 2355,
+      "##c1nc2ccccc2c": 2356,
+      "c2o1": 2357,
+      "C1c2cccc": 2358,
+      "##CCCN2": 2359,
+      "##CCCN3": 2360,
+      "N2Cc3ccccc3": 2361,
+      "cn2c1": 2362,
+      "ncc1Cl": 2363,
+      "N6": 2364,
+      "NNc2nc": 2365,
+      "Nc3nc4ccccc4": 2366,
+      "##N1CC": 2367,
+      "C34": 2368,
+      "CCOc1nc": 2369,
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+      "##SCC3": 2974,
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+      "C1COc2ccccc2O1": 3188,
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+      "##c1nc2ccccc2n1": 3245,
+      "##c2nc3ccccc3c": 3246,
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+      "##OCCO3": 3252,
+      "##on2": 3253,
+      "##c1ccc2ccccc2c1": 3254,
+      "##CC3CC1CC": 3255,
+      "C2C3CCC": 3256,
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+      "##CCCOc1cc": 3264,
+      "##c2c1C": 3265,
+      "CNC1CCN": 3266,
+      "CCCN3C": 3267,
+      "##ncc2c1": 3268,
+      "##n2Cc2ccccc2": 3269,
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+      "##CCN3C": 3272,
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+      "nc2c1ncn2C": 3274,
+      "Cc3ccccc32": 3275,
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+      "OB": 3280,
+      "##13": 3281,
+      "##c1cccs1": 3282,
+      "Cc3ccsc3": 3283,
+      "##c1ncn2": 3284,
+      "NCc2ccccc2Cl": 3285,
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+      "CCC3C2CCC2": 3287,
+      "Cc1occc1C": 3288,
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+      "ccnc3": 3298,
+      "##n2nn": 3299,
+      "N2CCCCC2C": 3300,
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+      "c4csc": 3305,
+      "##c5ccccc5C4": 3306,
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+      "##c2cnn3": 3308,
+      "##cnccc23": 3309,
+      "OCc3ccc4ccccc4n3": 3310,
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+      "##ncc12": 3320,
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+      "CCn1c2ccccc2c2cc": 3323,
+      "##3c4c5ccc": 3324,
+      "##n2ncc": 3325,
+      "Cc2ccc3": 3326,
+      "##n1cncn1": 3327,
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+      "##2CCNCC2": 3330,
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+      "NCC2CCCCC2": 3347,
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+      "ns2": 3350,
+      "##CCc1ccccc1": 3351,
+      "cc2n1C": 3352,
+      "##c4ccccc4n": 3353,
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+      "c1Oc1ccc": 3360,
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+      "c5ccccn5": 3363,
+      "##scn3": 3364,
+      "NCc3c": 3365,
+      "OCP": 3366,
+      "COc1ccccc1NS": 3367,
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+      "##oc2ccccc12": 3381,
+      "oc3ccccc23": 3382,
+      "c3ccccc3N2": 3383,
+      "CCO4": 3384,
+      "CC3CCCC3": 3385,
+      "C1COC2": 3386,
+      "##c2ncn3C2": 3387,
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+      "Cc2noc": 3389,
+      "##3ncnc": 3390,
+      "NCC3CC3": 3391,
+      "c2csnn2": 3392,
+      "CC1COCCN1c1nc": 3393,
+      "##Oc2ccccc2": 3394,
+      "NCCS1": 3395,
+      "ccc2nc1": 3396,
+      "NCCCCCCNC": 3397,
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+      "nc31": 3399,
+      "CCC45CC35": 3400,
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+      "CN4CCCCC4": 3402,
+      "Nc2ncccn2": 3403,
+      "N3CC4CCC": 3404,
+      "CSc1nc2ccccc2c": 3405,
+      "C1Cc2ccccc2CN1C": 3406,
+      "Sc2": 3407,
+      "##CCCCCCC": 3408,
+      "C3CCCO3": 3409,
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+      "nc3c2c": 3411,
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+      "CN4CCCC4": 3416,
+      "c2cc1OCC": 3417,
+      "COc2ccccc2C": 3418,
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+      "##cnn2": 3420,
+      "CC2CCCN": 3421,
+      "##CCO1": 3422,
+      "Nc2ccc3ccccc3c2": 3423,
+      "Nc1ccccc1O": 3424,
+      "##SCc1ccc": 3425,
+      "##nccc3": 3426,
+      "CCS2": 3427,
+      "ccc4o3": 3428,
+      "Cn1cnnc1": 3429,
+      "CCCc1cccc": 3430,
+      "Cc1o": 3431,
+      "C2CC3CC": 3432,
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+      "NC1CO": 3440,
+      "##c1cncnc1": 3441,
+      "N2CCOCC2C": 3442,
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+      "##c1c2": 3444,
+      "C13C": 3445,
+      "CNCC3": 3446,
+      "CNc2c": 3447,
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+      "c2coc3cc": 3449,
+      "ccc2nc": 3450,
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+      "OC21": 3452,
+      "CCSC1": 3453,
+      "c4cccc5": 3454,
+      "c2cccnc2Oc2ccc": 3455,
+      "CCC4C3": 3456,
+      "c1cc2n": 3457,
+      "##SCCC": 3458,
+      "C1CCCCC1C": 3459,
+      "##OC1CN": 3460,
+      "##ccccc43": 3461,
+      "N3N": 3462,
+      "ccc2oc1": 3463,
+      "CSc2nc3c": 3464,
+      "CC1CCCCN1": 3465,
+      "Fc1ccc2c": 3466,
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+      "NCc2nnc": 3469,
+      "COc1ccc2ccccc2c1": 3470,
+      "CCCCCc1cc": 3471,
+      "ccc2c1O": 3472,
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+      "Nc1ncnc2c1ncn2C": 3474,
+      "CCc4ccccc43": 3475,
+      "OC3C2": 3476,
+      "OCc2csc": 3477,
+      "C3C1": 3478,
+      "##CCOCC": 3479,
+      "ccc2OCC": 3480,
+      "NCCCN2CCN": 3481,
+      "CCCOc1ccc2c": 3482,
+      "Cc4ccc5c": 3483,
+      "CCCCCOc1ccc": 3484,
+      "N3CC4CC3C": 3485,
+      "nc4ccc": 3486,
+      "##OS": 3487,
+      "##6cc": 3488,
+      "##CCC12": 3489,
+      "N3CCC3": 3490,
+      "##3CO": 3491,
+      "##2ccccc21": 3492,
+      "cccc3c2": 3493,
+      "CN1CCc2cc": 3494,
+      "c2ccc3ncsc3c2": 3495,
+      "##sc2C": 3496,
+      "C1c1cc": 3497,
+      "c1cccc2cc": 3498,
+      "OCCN2CCOCC2": 3499,
+      "OCCN3CCCC3": 3500,
+      "c2cccnc2N": 3501,
+      "NCc3ccccc3Cl": 3502,
+      "nc4ccccc4": 3503,
+      "oc2ccccc21": 3504,
+      "c1sc2": 3505,
+      "##c3ncccc": 3506,
+      "##c3ccnc4cc": 3507,
+      "NCCN2C": 3508,
+      "##4ccccc43": 3509,
+      "N3CCc4ccccc43": 3510,
+      "##n2cnnc2": 3511,
+      "CCc3nc": 3512,
+      "CCCCc2nnc": 3513,
+      "##nc3nc": 3514,
+      "ccc3ccccc32": 3515,
+      "Nc1ccccc1N": 3516,
+      "OC3CCCC3": 3517,
+      "C2CCCN2S": 3518,
+      "CCc1ccccn1": 3519,
+      "cc2n1CC": 3520,
+      "COCCCn1c": 3521,
+      "3ccc": 3522,
+      "##3CCCC": 3523,
+      "CCNCC1": 3524,
+      "OC2CCC3": 3525,
+      "Nc3ccncc3": 3526,
+      "n2ccc3c": 3527,
+      "##c1nnn": 3528,
+      "OCc5cccc": 3529,
+      "OCc3cn": 3530,
+      "##n3n2": 3531,
+      "##ncc21": 3532,
+      "n1C2": 3533,
+      "Nc2ncnc3ccc": 3534,
+      "nn3c": 3535,
+      "CCOc1ccccc1N": 3536,
+      "c2cc3ccccc3s2": 3537,
+      "Cn1ccc2cc": 3538,
+      "##5CC6": 3539,
+      "##n2cccc": 3540,
+      "N32": 3541,
+      "SC3": 3542,
+      "COc1ccc2nc3cc": 3543,
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+      "CCC12OC": 4093,
+      "oc2c3c": 4094,
+      "OCC3CCCCC3": 4095
+    }
+  }
+}

tokenizer_config.json

@@ -0,0 +1,64 @@
+{
+  "added_tokens_decoder": {
+    "0": {
+      "content": "[PAD]",
+      "lstrip": false,
+      "normalized": false,
+      "rstrip": false,
+      "single_word": false,
+      "special": true
+    },
+    "1": {
+      "content": "[UNK]",
+      "lstrip": false,
+      "normalized": false,
+      "rstrip": false,
+      "single_word": false,
+      "special": true
+    },
+    "2": {
+      "content": "[CLS]",
+      "lstrip": false,
+      "normalized": false,
+      "rstrip": false,
+      "single_word": false,
+      "special": true
+    },
+    "3": {
+      "content": "[SEP]",
+      "lstrip": false,
+      "normalized": false,
+      "rstrip": false,
+      "single_word": false,
+      "special": true
+    },
+    "4": {
+      "content": "[MASK]",
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