metadata

license: cc-by-nc-4.0
task_categories:
  - tabular-classification
  - graph-ml
  - text-classification
tags:
  - chemistry
  - biology
  - medical
pretty_name: LRGB Peptides-struct
size_categories:
  - 10K<n<100K
configs:
  - config_name: default
    data_files:
      - split: train
        path: peptides_struct.csv

LRGB Peptides-struct

Peptides-struct (Peptides structural) dataset, part of Long Range Graph Benchmark (LRGB) [1]. It is intended to be used through scikit-fingerprints library.

The task is to predict structural properties of peptides. Note that this is raw data, whereas the original paper [1] specifies that targets should be standardized (mean 0, standard deviation 1) before training and evaluation. scikit-fingerprints does this by default in the loader function, otherwise this should be performed manually.

Characteristic	Description
Tasks	11
Task type	regression
Total samples	15535
Recommended split	stratified random
Recommended metric	MAE

References

[1] Dwivedi, Vijay Prakash, et al. "Long Range Graph Benchmark" Advances in Neural Information Processing Systems 35 (2022): 22326-22340 https://proceedings.neurips.cc/paper_files/paper/2022/hash/8c3c666820ea055a77726d66fc7d447f-Abstract-Datasets_and_Benchmarks.html