cff-version: 1.2.0
message: "Please cite the associated AI4DD paper when using these research artifacts."
title: "MolAS Active Learning: benchmark data and research artifacts"
type: dataset
url: "https://huggingface.co/datasets/SeanWan05/MolAS-Active-Learning"
repository-code: "https://github.com/SeanWan514/MolAS_Active_Learning"
version: "1.0.0"
date-released: "2026-10-31"
# Component-specific dataset/software terms are defined in LICENSE.
authors:
  - family-names: Wan
    given-names: Sean
    affiliation: Duke Kunshan University
  - family-names: Wang
    given-names: Jiabao Brad
    affiliation: Duke Kunshan University
  - family-names: Misir
    given-names: Mustafa
    affiliation: Duke Kunshan University
preferred-citation:
  type: conference-paper
  title: "Active Learning for Molecular-Docking Algorithm Selection under Heterogeneous Runtime"
  authors:
    - family-names: Wan
      given-names: Sean
    - family-names: Wang
      given-names: Jiabao Brad
    - family-names: Misir
      given-names: Mustafa
  year: 2026
  collection-title: "NeurIPS Workshop on AI for Drug Discovery"
  url: "https://openreview.net/forum?id=tSz3wBLABm"