IDEA-AI4S/MolInst_RS_125K_Scaffold_SMILES-MMChat
收藏Hugging Face2024-11-04 更新2026-04-05 收录
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https://hf-mirror.com/datasets/IDEA-AI4S/MolInst_RS_125K_Scaffold_SMILES-MMChat
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资源简介：
---
dataset_info:
features:
- name: id
dtype: int64
- name: molecules
struct:
- name: selfies
sequence: string
- name: smiles
sequence: string
- name: messages
list:
- name: content
dtype: string
- name: role
dtype: string
- name: ground_truth
dtype: string
splits:
- name: train
num_bytes: 102962640
num_examples: 128684
- name: test
num_bytes: 770318
num_examples: 1000
download_size: 15820014
dataset_size: 103732958
configs:
- config_name: default
data_files:
- split: train
path: data/train-*
- split: test
path: data/test-*
---
Retrosynthesis Prediction Dataset (derived from [MolInstruct](https://arxiv.org/abs/2306.08018))
- molecule representation format: 1D SMILES
- will further encode into 2D graph features
- We use scaffold splitting to reconstruct the train-split. We use SMolInstruct RS train split as the sample pool.
- We only include single-step retrosynthesis prediction.
For Detail, refer to *PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes*: https://arxiv.org/pdf/2406.13193
提供机构：
IDEA-AI4S
