structure-epflai/neurips-spectra

---
size_categories:
- 100K<n<1M
configs:
- config_name: split_90-5-5
data_files:
- split: train
path: split_90-5-5/train-*
- split: val
path: split_90-5-5/val-*
- split: test
path: split_90-5-5/test-*
dataset_info:
config_name: split_90-5-5
features:
- name: smiles
dtype: string
- name: hsqc_nmr_peaks
list:
- name: 13C_centroid
dtype: float64
- name: 13C_max
dtype: float64
- name: 13C_min
dtype: float64
- name: 1H_centroid
dtype: float64
- name: 1H_max
dtype: float64
- name: 1H_min
dtype: float64
- name: nH
dtype: float64
- name: h_nmr_peaks
list:
- name: category
dtype: string
- name: centroid
dtype: float64
- name: delta
dtype: float64
- name: j_values
dtype: string
- name: nH
dtype: int64
- name: rangeMax
dtype: float64
- name: rangeMin
dtype: float64
- name: h_nmr_spectra
list: float32
- name: molecular_formula
dtype: string
- name: c_nmr_peaks
list:
- name: delta (ppm)
dtype: float64
- name: integral
dtype: float64
- name: intensity
dtype: float64
- name: width (ppm)
dtype: float64
- name: ir_spectra
list: float32
- name: msms_positive_10ev
list:
list: float64
- name: msms_positive_20ev
list:
list: float64
- name: msms_positive_40ev
list:
list: float64
- name: msms_fragments_positive
list:
list: string
- name: msms_negative_10ev
list:
list: float64
- name: msms_negative_20ev
list:
list: float64
- name: msms_negative_40ev
list:
list: float64
- name: msms_fragments_negative
list:
list: string
- name: c_nmr_spectra
list: float64
splits:
- name: train
num_bytes: 95181031689
num_examples: 714962
- name: val
num_bytes: 5287820301
num_examples: 39720
- name: test
num_bytes: 5287953429
num_examples: 39721
download_size: 105391041734
dataset_size: 105756805419
---

The dataset from [Albert's et al](https://rxn4chemistry.github.io/multimodal-spectroscopic-dataset/), downloaded from [zenodo](https://zenodo.org/records/14770232). It's on here for easier access and organisation.