---
_id: '6966'
author:
- first_name: Parastoo
  full_name: Semnani, Parastoo
  last_name: Semnani
- first_name: Mihail
  full_name: Bogojeski, Mihail
  last_name: Bogojeski
- first_name: Florian
  full_name: Bley, Florian
  last_name: Bley
- first_name: Zizheng
  full_name: Zhang, Zizheng
  last_name: Zhang
- first_name: Qiong
  full_name: Wu, Qiong
  last_name: Wu
- first_name: Thomas
  full_name: Kneib, Thomas
  last_name: Kneib
- first_name: Jan
  full_name: Herrmann, Jan
  last_name: Herrmann
- first_name: Christoph
  full_name: Weisser, Christoph
  id: '264138'
  last_name: Weisser
  orcid: 0000-0003-0616-1027
  orcid_put_code_url: https://api.orcid.org/v2.0/0000-0003-0616-1027/work/216496844
- first_name: Klaus Robert
  full_name: Müller, Klaus Robert
  last_name: Müller
citation:
  alphadin: '<span style="font-variant:small-caps;"><span style="font-variant:small-caps;">Semnani,
    Parastoo</span> ; <span style="font-variant:small-caps;">Bogojeski, Mihail</span>
    ; <span style="font-variant:small-caps;">Bley, Florian</span> ; <span style="font-variant:small-caps;">Zhang,
    Zizheng</span> ; <span style="font-variant:small-caps;">Wu, Qiong</span> ; <span
    style="font-variant:small-caps;">Kneib, Thomas</span> ; <span style="font-variant:small-caps;">Herrmann,
    Jan</span> ; <span style="font-variant:small-caps;">Weisser, Christoph</span>
    ; u. a.</span>: From Prediction to Proposal in Catalysis: Robust Evaluation, LRP
    Explanations, and Relevance-Guided Candidate Generation. In:  : Openreview, 2025'
  ama: 'Semnani P, Bogojeski M, Bley F, et al. From Prediction to Proposal in Catalysis:
    Robust Evaluation, LRP Explanations, and Relevance-Guided Candidate Generation.
    In: Openreview; 2025.'
  apa: 'Semnani, P., Bogojeski, M., Bley, F., Zhang, Z., Wu, Q., Kneib, T., … Müller,
    K. R. (2025). From Prediction to Proposal in Catalysis: Robust Evaluation, LRP
    Explanations, and Relevance-Guided Candidate Generation. Presented at the European
    Conference on Neural Information Processing Systems (EurIPS) Workshop: SimBioChem
    2025, Copenhagen, Denmark: Openreview.'
  bibtex: '@inproceedings{Semnani_Bogojeski_Bley_Zhang_Wu_Kneib_Herrmann_Weisser_Müller_2025,
    title={From Prediction to Proposal in Catalysis: Robust Evaluation, LRP Explanations,
    and Relevance-Guided Candidate Generation}, publisher={Openreview}, author={Semnani,
    Parastoo and Bogojeski, Mihail and Bley, Florian and Zhang, Zizheng and Wu, Qiong
    and Kneib, Thomas and Herrmann, Jan and Weisser, Christoph and Müller, Klaus Robert},
    year={2025} }'
  chicago: 'Semnani, Parastoo, Mihail Bogojeski, Florian Bley, Zizheng Zhang, Qiong
    Wu, Thomas Kneib, Jan Herrmann, Christoph Weisser, and Klaus Robert Müller. “From
    Prediction to Proposal in Catalysis: Robust Evaluation, LRP Explanations, and
    Relevance-Guided Candidate Generation.” Openreview, 2025.'
  ieee: 'P. Semnani <i>et al.</i>, “From Prediction to Proposal in Catalysis: Robust
    Evaluation, LRP Explanations, and Relevance-Guided Candidate Generation,” presented
    at the European Conference on Neural Information Processing Systems (EurIPS) Workshop:
    SimBioChem 2025, Copenhagen, Denmark, 2025.'
  mla: 'Semnani, Parastoo, et al. <i>From Prediction to Proposal in Catalysis: Robust
    Evaluation, LRP Explanations, and Relevance-Guided Candidate Generation</i>. Openreview,
    2025.'
  short: 'P. Semnani, M. Bogojeski, F. Bley, Z. Zhang, Q. Wu, T. Kneib, J. Herrmann,
    C. Weisser, K.R. Müller, in: Openreview, 2025.'
conference:
  end_date: 2025-12-06
  location: Copenhagen, Denmark
  name: 'European Conference on Neural Information Processing Systems (EurIPS) Workshop:
    SimBioChem 2025'
  start_date: 2025-12-06
date_created: 2026-06-01T14:12:19Z
date_updated: 2026-06-02T13:13:58Z
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://openreview.net/forum?id=KYt62m0WXv
oa: '1'
publication_status: published
publisher: Openreview
status: public
title: 'From Prediction to Proposal in Catalysis: Robust Evaluation, LRP Explanations,
  and Relevance-Guided Candidate Generation'
type: conference
user_id: '220548'
year: '2025'
...