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56 lines
2.7 KiB
Python
56 lines
2.7 KiB
Python
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from opencompass.openicl.icl_prompt_template import PromptTemplate
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from opencompass.openicl.icl_retriever import ZeroRetriever, FixKRetriever
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from opencompass.openicl.icl_inferencer import GenInferencer
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from opencompass.datasets.smolinstruct import FTSEvaluator
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from opencompass.datasets import SmolInstructDataset
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fts_0shot_reader_cfg = dict(
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input_columns=['input'],
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output_column='output',
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train_split='validation')
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fts_hint_dict = {
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'MG': """You are an expert chemist. Given the description of a molecule, your task is to generate the potential SMILES representation of the molecule.
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The input contains the description of the molecule. Your reply should contain the potential SMILES representation of the molecule wrapped in <SMILES> and </SMILES> tags. Your reply must be valid and chemically reasonable.""",
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'FS': """You are an expert chemist. Given the SMILES representation of reactants and reagents, your task is to predict the potential product using your chemical reaction knowledge.
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The input contains both reactants and reagents, and different reactants and reagents are separated by ".". Your reply should contain the SMILES representation of the predicted product wrapped in <SMILES> and </SMILES> tags. Your reply must be valid and chemically reasonable.""",
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'RS': """You are an expert chemist. Given the SMILES representation of the product, your task is to predict the potential reactants and reagents using your chemical reaction knowledge.
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The input contains the SMILES representation of the product. Your reply should contain the SMILES representation of both reactants and reagents, and all reactants and reagents should be enclosed **together** within a single pair of <SMILES> and </SMILES> tags, separated by ".". Your reply must be valid and chemically reasonable.""",
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}
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name_dict = {
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'MG': 'molecule_generation',
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'FS': 'forward_synthesis',
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'RS': 'retrosynthesis'
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}
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fts_0shot_instruct_datasets = []
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for _name in name_dict:
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_hint = fts_hint_dict[_name]
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fts_0shot_infer_cfg = dict(
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prompt_template=dict(
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type=PromptTemplate,
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template=f'{_hint}\nQuestion: {{input}}\nAnswer: ',
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# template=f'<s>[INST] {{input}} [/INST]',
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),
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retriever=dict(type=ZeroRetriever),
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inferencer=dict(type=GenInferencer),
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)
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fts_0shot_eval_cfg = dict(
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evaluator=dict(type=FTSEvaluator),
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)
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fts_0shot_instruct_datasets.append(
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dict(
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abbr=f'{_name}-0shot-instruct',
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type=SmolInstructDataset,
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path='osunlp/SMolInstruct',
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name=name_dict[_name],
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reader_cfg=fts_0shot_reader_cfg,
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infer_cfg=fts_0shot_infer_cfg,
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eval_cfg=fts_0shot_eval_cfg,
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))
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del _name
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