[{"title":"From Prediction to Proposal in Catalysis: Robust Evaluation, LRP Explanations, and Relevance-Guided Candidate Generation","date_created":"2026-06-01T14:12:19Z","publication_status":"published","user_id":"220548","main_file_link":[{"url":"https://openreview.net/forum?id=KYt62m0WXv","open_access":"1"}],"type":"conference","oa":"1","publisher":"Openreview","date_updated":"2026-06-02T13:13:58Z","conference":{"location":"Copenhagen, Denmark","name":"European Conference on Neural Information Processing Systems (EurIPS) Workshop: SimBioChem 2025","start_date":"2025-12-06","end_date":"2025-12-06"},"status":"public","citation":{"mla":"Semnani, Parastoo, et al. <i>From Prediction to Proposal in Catalysis: Robust Evaluation, LRP Explanations, and Relevance-Guided Candidate Generation</i>. 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.","short":"P. Semnani, M. Bogojeski, F. Bley, Z. Zhang, Q. Wu, T. Kneib, J. Herrmann, C. Weisser, K.R. Müller, in: Openreview, 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.","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","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} }","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."},"author":[{"first_name":"Parastoo","last_name":"Semnani","full_name":"Semnani, Parastoo"},{"first_name":"Mihail","last_name":"Bogojeski","full_name":"Bogojeski, Mihail"},{"first_name":"Florian","full_name":"Bley, Florian","last_name":"Bley"},{"full_name":"Zhang, Zizheng","last_name":"Zhang","first_name":"Zizheng"},{"last_name":"Wu","full_name":"Wu, Qiong","first_name":"Qiong"},{"full_name":"Kneib, Thomas","last_name":"Kneib","first_name":"Thomas"},{"last_name":"Herrmann","full_name":"Herrmann, Jan","first_name":"Jan"},{"last_name":"Weisser","orcid":"0000-0003-0616-1027","full_name":"Weisser, Christoph","first_name":"Christoph","orcid_put_code_url":"https://api.orcid.org/v2.0/0000-0003-0616-1027/work/216496844","id":"264138"},{"first_name":"Klaus Robert","full_name":"Müller, Klaus Robert","last_name":"Müller"}],"language":[{"iso":"eng"}],"year":"2025","_id":"6966"}]