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Model: yerevann/chemlactica-125m Source: Original Platform
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README.md
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---
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license: cc-by-nc-4.0
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language:
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- en
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library_name: transformers
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pipeline_tag: text-generation
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base_model: facebook/galactica-125m
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tags:
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- chemistry
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- molecular-generation
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- molecular-property-prediction
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- arxiv:2407.18897
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---
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# Chemlactica-125M
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Chemlactica-125M is a 125M-parameter causal language model for molecular generation, property conditioning, property prediction, and optimization. It continues pretraining from [Galactica-125M](https://huggingface.co/facebook/galactica-125m) on [PubChemForLM](https://huggingface.co/datasets/yerevann/PubChemForLM): 40 billion tokens describing more than 110 million PubChem molecules, computed properties, and molecular similarities.
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## Model details
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- Architecture: `OPTForCausalLM`; 12 layers, hidden size 768, 12 attention heads
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- Context length: 2,048 tokens
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- Training objective: causal language modeling
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- Training-data cutoff: January 26, 2023
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- Molecular preprocessing: RDKit-canonicalized SMILES; numeric properties rounded to two decimals
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## Prompt format
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Chemlactica prompts begin with `</s>`. Generate a molecule by ending a structured property prefix with `[START_SMILES]`:
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```text
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</s>[SAS]2.25[/SAS][SIMILAR]CC(=O)OC1=CC=CC=C1C(=O)O 0.62[/SIMILAR][START_SMILES]
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```
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The similarity field is `reference SMILES`, a space, then the target ECFP Tanimoto similarity. To predict a property, provide the molecule and open the desired property tag:
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```text
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</s>[START_SMILES]CC(=O)OC1=CC=CC=C1C(=O)O[END_SMILES][SAS]
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```
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Common trained tags include `[SAS]`, `[QED]`, `[WEIGHT]`, `[TPSA]`, `[CLOGP]`, `[FORMULA]`, `[RINGCOUNT]`, and `[SIMILAR]`. Use only tags present in the training format; arbitrary natural-language instructions or oracle names are unsupported.
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## Usage
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```python
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from transformers import AutoModelForCausalLM, AutoTokenizer
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model_id = "yerevann/chemlactica-125m"
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tokenizer = AutoTokenizer.from_pretrained(model_id)
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model = AutoModelForCausalLM.from_pretrained(
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model_id, device_map="auto", torch_dtype="auto"
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)
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prompt = "</s>[QED]0.80[/QED][START_SMILES]"
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inputs = tokenizer(prompt, return_tensors="pt").to(model.device)
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outputs = model.generate(
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**inputs, max_new_tokens=128, do_sample=True, temperature=0.8, top_p=0.95
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)
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print(tokenizer.decode(outputs[0], skip_special_tokens=False))
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```
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For optimization, use the [Mol-E implementation and canonical PMO prompt registry](https://github.com/YerevaNN/ChemLactica/tree/main/chemlactica/mol_opt). In the five-seed PMO-10K reproduction, this checkpoint obtains summed Top-10 AUC scores of 16.944598 (task-agnostic) and 20.429421 (task-informed) across 23 tasks.
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## Intended use and limitations
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This checkpoint is intended for research on small-molecule language modeling and optimization. Generated strings may be invalid, duplicated, chemically implausible, difficult to synthesize, unsafe, or outside the requested property range. Reported properties are predictions or optimization-oracle outputs, not experimental measurements. PubChem-derived data may contain errors or biases, and the model has no knowledge of changes after the cutoff date. Do not use it for clinical decisions or as a substitute for experimental and expert review.
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## Resources and license
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- Paper: [Small Molecule Optimization with Large Language Models](https://arxiv.org/abs/2407.18897)
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- Code: [YerevaNN/ChemLactica](https://github.com/YerevaNN/ChemLactica)
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- Data: [yerevann/PubChemForLM](https://huggingface.co/datasets/yerevann/PubChemForLM)
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- Family: [Chemlactica-1.3B](https://huggingface.co/yerevann/chemlactica-1.3b), [Chemma-2B](https://huggingface.co/yerevann/chemma-2b)
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The checkpoint is released under [CC BY-NC 4.0](https://creativecommons.org/licenses/by-nc/4.0/). Users must also comply with applicable terms of the base model and source data.
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config.json
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{
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"_name_or_path": "yerevann/chemlactica-125m",
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"_remove_final_layer_norm": false,
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"activation_dropout": 0.0,
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"activation_function": "gelu",
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"architectures": [
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"OPTForCausalLM"
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],
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"attention_dropout": 0.1,
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"bos_token_id": 0,
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"do_layer_norm_before": true,
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"dropout": 0.1,
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"enable_bias": true,
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"eos_token_id": 2,
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"ffn_dim": 3072,
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"hidden_size": 768,
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"init_std": 0.02,
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"layer_norm_elementwise_affine": true,
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"layerdrop": 0.0,
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"learned_embeddings": true,
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"max_position_embeddings": 2048,
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"model_type": "opt",
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"num_attention_heads": 12,
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"num_hidden_layers": 12,
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"pad_token_id": 1,
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"scale_embeddings": false,
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"torch_dtype": "float32",
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"transformers_version": "4.39.0",
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"use_cache": true,
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"vocab_size": 50072,
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"word_embed_proj_dim": 768
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}
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generation_config.json
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{
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"_from_model_config": true,
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"bos_token_id": 0,
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"eos_token_id": 2,
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"pad_token_id": 1,
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"transformers_version": "4.39.0"
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}
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version https://git-lfs.github.com/spec/v1
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oid sha256:2f01ca8c842e447fb81987d01e6f56c0fb567300c2a6981137d8bc924cdd8a40
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size 500365200
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special_tokens_map.json
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{
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"additional_special_tokens": [
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"[SYNONYM]",
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"[RELATED]",
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"[SIMILAR]",
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"[PROPERTY]",
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"[SAS]",
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"[WEIGHT]",
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"[TPSA]",
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"[CLOGP]",
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"[QED]",
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"[NUMHDONORS]",
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"[NUMHACCEPTORS]",
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"[NUMHETEROATOMS]",
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"[NUMROTATABLEBONDS]",
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"[NOCOUNT]",
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"[NHOHCOUNT]",
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"[RINGCOUNT]",
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"[HEAVYATOMCOUNT]",
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"[FRACTIONCSP3]",
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"[NUMAROMATICRINGS]",
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"[NUMSATURATEDRINGS]",
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"[NUMAROMATICHETEROCYCLES]",
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"[NUMAROMATICCARBOCYCLES]",
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"[NUMSATURATEDHETEROCYCLES]",
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"[NUMSATURATEDCARBOCYCLES]",
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"[NUMALIPHATICRINGS]",
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"[NUMALIPHATICHETEROCYCLES]",
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"[NUMALIPHATICCARBOCYCLES]",
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"[IUPAC]",
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"[VAR_NAME]",
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"[VAR_DESC]",
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"[VAR_VAL]",
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"[ASSAY_NAME]",
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"[ASSAY_DESC]",
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"[/SYNONYM]",
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"[/RELATED]",
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"[/SIMILAR]",
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"[/PROPERTY]",
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"[/SAS]",
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"[/WEIGHT]",
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"[/TPSA]",
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"[/CLOGP]",
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"[/QED]",
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"[/NUMHDONORS]",
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"[/NUMHACCEPTORS]",
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"[/NUMHETEROATOMS]",
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"[/NUMROTATABLEBONDS]",
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"[/NOCOUNT]",
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"[/NHOHCOUNT]",
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"[/RINGCOUNT]",
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"[/HEAVYATOMCOUNT]",
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"[/FRACTIONCSP3]",
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"[/NUMAROMATICRINGS]",
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"[/NUMSATURATEDRINGS]",
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"[/NUMAROMATICHETEROCYCLES]",
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"[/NUMAROMATICCARBOCYCLES]",
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"[/NUMSATURATEDHETEROCYCLES]",
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"[/NUMSATURATEDCARBOCYCLES]",
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"[/NUMALIPHATICRINGS]",
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"[/NUMALIPHATICHETEROCYCLES]",
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"[/NUMALIPHATICCARBOCYCLES]",
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"[/IUPAC]",
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"[/VAR_NAME]",
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"[/VAR_DESC]",
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"[/VAR_VAL]",
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"[/ASSAY_NAME]",
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"[/ASSAY_DESC]"
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],
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"bos_token": {
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"content": "<s>",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false
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},
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"eos_token": {
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"content": "</s>",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false
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},
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"pad_token": {
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"content": "<pad>",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false
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}
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}
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tokenizer.json
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{
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"added_tokens_decoder": {
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"0": {
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"content": "<s>",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false,
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"special": true
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},
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"1": {
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"content": "<pad>",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false,
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"special": true
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},
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"2": {
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"content": "</s>",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false,
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"special": true
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},
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"3": {
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"content": "<unk>",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false,
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"special": true
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},
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"4": {
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"content": "[START_REF]",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false,
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"special": true
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},
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"5": {
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"content": "[END_REF]",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false,
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"special": true
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},
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"6": {
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"content": "[IMAGE]",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false,
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"special": true
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},
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"7": {
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"content": "<fragments>",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false,
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"special": true
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},
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"8": {
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"content": "</fragments>",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false,
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"special": true
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},
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"9": {
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"content": "<work>",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false,
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"special": true
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},
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"10": {
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"content": "</work>",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false,
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"special": true
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},
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"11": {
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"content": "[START_SUP]",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false,
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"special": true
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},
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"12": {
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"content": "[END_SUP]",
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"lstrip": false,
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"normalized": false,
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"rstrip": false,
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"single_word": false,
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"special": true
|
||||||
|
},
|
||||||
|
"13": {
|
||||||
|
"content": "[START_SUB]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"14": {
|
||||||
|
"content": "[END_SUB]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"15": {
|
||||||
|
"content": "[START_DNA]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"16": {
|
||||||
|
"content": "[END_DNA]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"17": {
|
||||||
|
"content": "[START_AMINO]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"18": {
|
||||||
|
"content": "[END_AMINO]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"19": {
|
||||||
|
"content": "[START_SMILES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"20": {
|
||||||
|
"content": "[END_SMILES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"21": {
|
||||||
|
"content": "[START_I_SMILES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"22": {
|
||||||
|
"content": "[END_I_SMILES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50000": {
|
||||||
|
"content": "[SYNONYM]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50001": {
|
||||||
|
"content": "[RELATED]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50002": {
|
||||||
|
"content": "[SIMILAR]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50003": {
|
||||||
|
"content": "[PROPERTY]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50004": {
|
||||||
|
"content": "[SAS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50005": {
|
||||||
|
"content": "[WEIGHT]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50006": {
|
||||||
|
"content": "[TPSA]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50007": {
|
||||||
|
"content": "[CLOGP]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50008": {
|
||||||
|
"content": "[QED]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50009": {
|
||||||
|
"content": "[NUMHDONORS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50010": {
|
||||||
|
"content": "[NUMHACCEPTORS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50011": {
|
||||||
|
"content": "[NUMHETEROATOMS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50012": {
|
||||||
|
"content": "[NUMROTATABLEBONDS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50013": {
|
||||||
|
"content": "[NOCOUNT]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50014": {
|
||||||
|
"content": "[NHOHCOUNT]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50015": {
|
||||||
|
"content": "[RINGCOUNT]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50016": {
|
||||||
|
"content": "[HEAVYATOMCOUNT]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50017": {
|
||||||
|
"content": "[FRACTIONCSP3]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50018": {
|
||||||
|
"content": "[NUMAROMATICRINGS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50019": {
|
||||||
|
"content": "[NUMSATURATEDRINGS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50020": {
|
||||||
|
"content": "[NUMAROMATICHETEROCYCLES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50021": {
|
||||||
|
"content": "[NUMAROMATICCARBOCYCLES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50022": {
|
||||||
|
"content": "[NUMSATURATEDHETEROCYCLES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50023": {
|
||||||
|
"content": "[NUMSATURATEDCARBOCYCLES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50024": {
|
||||||
|
"content": "[NUMALIPHATICRINGS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50025": {
|
||||||
|
"content": "[NUMALIPHATICHETEROCYCLES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50026": {
|
||||||
|
"content": "[NUMALIPHATICCARBOCYCLES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50027": {
|
||||||
|
"content": "[IUPAC]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50028": {
|
||||||
|
"content": "[VAR_NAME]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50029": {
|
||||||
|
"content": "[VAR_DESC]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50030": {
|
||||||
|
"content": "[VAR_VAL]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50031": {
|
||||||
|
"content": "[ASSAY_NAME]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50032": {
|
||||||
|
"content": "[ASSAY_DESC]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50033": {
|
||||||
|
"content": "[/SYNONYM]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50034": {
|
||||||
|
"content": "[/RELATED]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50035": {
|
||||||
|
"content": "[/SIMILAR]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50036": {
|
||||||
|
"content": "[/PROPERTY]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50037": {
|
||||||
|
"content": "[/SAS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50038": {
|
||||||
|
"content": "[/WEIGHT]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50039": {
|
||||||
|
"content": "[/TPSA]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50040": {
|
||||||
|
"content": "[/CLOGP]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50041": {
|
||||||
|
"content": "[/QED]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50042": {
|
||||||
|
"content": "[/NUMHDONORS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50043": {
|
||||||
|
"content": "[/NUMHACCEPTORS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50044": {
|
||||||
|
"content": "[/NUMHETEROATOMS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50045": {
|
||||||
|
"content": "[/NUMROTATABLEBONDS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50046": {
|
||||||
|
"content": "[/NOCOUNT]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50047": {
|
||||||
|
"content": "[/NHOHCOUNT]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50048": {
|
||||||
|
"content": "[/RINGCOUNT]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50049": {
|
||||||
|
"content": "[/HEAVYATOMCOUNT]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50050": {
|
||||||
|
"content": "[/FRACTIONCSP3]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50051": {
|
||||||
|
"content": "[/NUMAROMATICRINGS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50052": {
|
||||||
|
"content": "[/NUMSATURATEDRINGS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50053": {
|
||||||
|
"content": "[/NUMAROMATICHETEROCYCLES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50054": {
|
||||||
|
"content": "[/NUMAROMATICCARBOCYCLES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50055": {
|
||||||
|
"content": "[/NUMSATURATEDHETEROCYCLES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50056": {
|
||||||
|
"content": "[/NUMSATURATEDCARBOCYCLES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50057": {
|
||||||
|
"content": "[/NUMALIPHATICRINGS]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50058": {
|
||||||
|
"content": "[/NUMALIPHATICHETEROCYCLES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50059": {
|
||||||
|
"content": "[/NUMALIPHATICCARBOCYCLES]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50060": {
|
||||||
|
"content": "[/IUPAC]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50061": {
|
||||||
|
"content": "[/VAR_NAME]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50062": {
|
||||||
|
"content": "[/VAR_DESC]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50063": {
|
||||||
|
"content": "[/VAR_VAL]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50064": {
|
||||||
|
"content": "[/ASSAY_NAME]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
},
|
||||||
|
"50065": {
|
||||||
|
"content": "[/ASSAY_DESC]",
|
||||||
|
"lstrip": false,
|
||||||
|
"normalized": false,
|
||||||
|
"rstrip": false,
|
||||||
|
"single_word": false,
|
||||||
|
"special": true
|
||||||
|
}
|
||||||
|
},
|
||||||
|
"additional_special_tokens": [
|
||||||
|
"[SYNONYM]",
|
||||||
|
"[RELATED]",
|
||||||
|
"[SIMILAR]",
|
||||||
|
"[PROPERTY]",
|
||||||
|
"[SAS]",
|
||||||
|
"[WEIGHT]",
|
||||||
|
"[TPSA]",
|
||||||
|
"[CLOGP]",
|
||||||
|
"[QED]",
|
||||||
|
"[NUMHDONORS]",
|
||||||
|
"[NUMHACCEPTORS]",
|
||||||
|
"[NUMHETEROATOMS]",
|
||||||
|
"[NUMROTATABLEBONDS]",
|
||||||
|
"[NOCOUNT]",
|
||||||
|
"[NHOHCOUNT]",
|
||||||
|
"[RINGCOUNT]",
|
||||||
|
"[HEAVYATOMCOUNT]",
|
||||||
|
"[FRACTIONCSP3]",
|
||||||
|
"[NUMAROMATICRINGS]",
|
||||||
|
"[NUMSATURATEDRINGS]",
|
||||||
|
"[NUMAROMATICHETEROCYCLES]",
|
||||||
|
"[NUMAROMATICCARBOCYCLES]",
|
||||||
|
"[NUMSATURATEDHETEROCYCLES]",
|
||||||
|
"[NUMSATURATEDCARBOCYCLES]",
|
||||||
|
"[NUMALIPHATICRINGS]",
|
||||||
|
"[NUMALIPHATICHETEROCYCLES]",
|
||||||
|
"[NUMALIPHATICCARBOCYCLES]",
|
||||||
|
"[IUPAC]",
|
||||||
|
"[VAR_NAME]",
|
||||||
|
"[VAR_DESC]",
|
||||||
|
"[VAR_VAL]",
|
||||||
|
"[ASSAY_NAME]",
|
||||||
|
"[ASSAY_DESC]",
|
||||||
|
"[/SYNONYM]",
|
||||||
|
"[/RELATED]",
|
||||||
|
"[/SIMILAR]",
|
||||||
|
"[/PROPERTY]",
|
||||||
|
"[/SAS]",
|
||||||
|
"[/WEIGHT]",
|
||||||
|
"[/TPSA]",
|
||||||
|
"[/CLOGP]",
|
||||||
|
"[/QED]",
|
||||||
|
"[/NUMHDONORS]",
|
||||||
|
"[/NUMHACCEPTORS]",
|
||||||
|
"[/NUMHETEROATOMS]",
|
||||||
|
"[/NUMROTATABLEBONDS]",
|
||||||
|
"[/NOCOUNT]",
|
||||||
|
"[/NHOHCOUNT]",
|
||||||
|
"[/RINGCOUNT]",
|
||||||
|
"[/HEAVYATOMCOUNT]",
|
||||||
|
"[/FRACTIONCSP3]",
|
||||||
|
"[/NUMAROMATICRINGS]",
|
||||||
|
"[/NUMSATURATEDRINGS]",
|
||||||
|
"[/NUMAROMATICHETEROCYCLES]",
|
||||||
|
"[/NUMAROMATICCARBOCYCLES]",
|
||||||
|
"[/NUMSATURATEDHETEROCYCLES]",
|
||||||
|
"[/NUMSATURATEDCARBOCYCLES]",
|
||||||
|
"[/NUMALIPHATICRINGS]",
|
||||||
|
"[/NUMALIPHATICHETEROCYCLES]",
|
||||||
|
"[/NUMALIPHATICCARBOCYCLES]",
|
||||||
|
"[/IUPAC]",
|
||||||
|
"[/VAR_NAME]",
|
||||||
|
"[/VAR_DESC]",
|
||||||
|
"[/VAR_VAL]",
|
||||||
|
"[/ASSAY_NAME]",
|
||||||
|
"[/ASSAY_DESC]"
|
||||||
|
],
|
||||||
|
"bos_token": "<s>",
|
||||||
|
"clean_up_tokenization_spaces": true,
|
||||||
|
"eos_token": "</s>",
|
||||||
|
"model_max_length": 1000000000000000019884624838656,
|
||||||
|
"pad_token": "<pad>",
|
||||||
|
"tokenizer_class": "PreTrainedTokenizerFast"
|
||||||
|
}
|
||||||
Reference in New Issue
Block a user