OpenMol/SMol_FS_Filtered_875K_SMILES-MMChat
收藏Hugging Face2024-11-04 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/OpenMol/SMol_FS_Filtered_875K_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: ground_truth
dtype: string
- name: messages
list:
- name: content
dtype: string
- name: role
dtype: string
splits:
- name: train
num_bytes: 899476523
num_examples: 870598
- name: dev
num_bytes: 2131451
num_examples: 2049
- name: test
num_bytes: 3991147
num_examples: 4062
download_size: 151229360
dataset_size: 905599121
configs:
- config_name: default
data_files:
- split: train
path: data/train-*
- split: dev
path: data/dev-*
- split: test
path: data/test-*
---
Forward Reaction Prediction Dataset (derived from [SMolInstruct](https://arxiv.org/abs/2402.09391))
- molecule representation format: 1D SMILES
- will further encode into 2D graph features
- We filtered out overlapping samples from original train-split (test-set: MolInstruct-Forward Reaction Prediction)
For Detail, refer to *PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes*: https://arxiv.org/pdf/2406.13193
提供机构：
OpenMol
