PLABench/CITATION.cff at main · BioinfoMachineLearning/PLABench · GitHub

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cff-version: 1.2.0
title: PLABench
message: >-
  If you use PLABench, cite the paper below. If you use the
  deposited inputs, structures, checkpoints or predictions on
  their own, cite the data DOI as well.
type: software
abstract: >-
  A leakage-controlled benchmark for protein-ligand binding
  affinity prediction. It runs nine models, sequence-based and
  structure-based, over the same targets under the same metrics,
  and varies the input structure so that pose quality can be told
  apart from model quality.
authors:
  - given-names: Lyuwei
    family-names: Wang
    orcid: https://orcid.org/0009-0003-7678-4972
    affiliation: University of Missouri
  - given-names: Jianlin
    family-names: Cheng
    orcid: https://orcid.org/0000-0003-0305-2853
    affiliation: University of Missouri
repository-code: https://github.com/BioinfoMachineLearning/PLABench
url: https://github.com/BioinfoMachineLearning/PLABench
license: MIT
version: 1.0.0
date-released: '2026-09-15'
keywords:
  - binding affinity prediction
  - protein-ligand interaction
  - benchmark
  - data leakage
  - generalization
  - deep learning
  - structure-based drug design
identifiers:
  - type: doi
    value: 10.5281/zenodo.22782934
    description: Archived v1.0.0 source snapshot of this repository.
  - type: doi
    value: 10.5281/zenodo.22716174
    description: >-
      Benchmark inputs, AlphaFold 3 and Boltz-2 structures,
      trained checkpoints, predictions and metrics.
preferred-citation:
  type: article
  title: >-
    Leakage-controlled benchmarking reveals generalization limits
    of deep learning for protein-ligand binding affinity
    prediction
  authors:
    - given-names: Lyuwei
      family-names: Wang
      orcid: https://orcid.org/0009-0003-7678-4972
      affiliation: University of Missouri
    - given-names: Jianlin
      family-names: Cheng
      orcid: https://orcid.org/0000-0003-0305-2853
      affiliation: University of Missouri
  year: 2026
  notes: Manuscript in submission