File size: 1,014 Bytes
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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: 72083085
num_examples: 70988
- name: dev
num_bytes: 7822847
num_examples: 7694
- name: test
num_bytes: 7964807
num_examples: 7793
download_size: 13186858
dataset_size: 87870739
configs:
- config_name: default
data_files:
- split: train
path: data/train-*
- split: dev
path: data/dev-*
- split: test
path: data/test-*
---
Reaction Condition Prediction Dataset (Solvent Prediction)
- molecule representation format: 1D SMILES
- will further encode into 2D graph features
For Detail, refer to *PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes*: https://arxiv.org/pdf/2406.13193 |