From Prediction to Proposal in Catalysis: Robust Evaluation, LRP Explanations, and Relevance-Guided Candidate Generation

conference paper From Prediction to Proposal in Catalysis: Robust Evaluation, LRP Explanations, and Relevance-Guided Candidate Generation published Parastoo Semnani author Mihail Bogojeski author Florian Bley author Zizheng Zhang author Qiong Wu author Thomas Kneib author Jan Herrmann author Christoph Weisser author 2641380000-0003-0616-1027 Klaus Robert Müller author European Conference on Neural Information Processing Systems (EurIPS) Workshop: SimBioChem 2025 Openreview2025Copenhagen, Denmark eng 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. P. Semnani, M. Bogojeski, F. Bley, Z. Zhang, Q. Wu, T. Kneib, J. Herrmann, C. Weisser, K.R. Müller, in: Openreview, 2025. 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. Semnani, Parastoo, et al. From Prediction to Proposal in Catalysis: Robust Evaluation, LRP Explanations, and Relevance-Guided Candidate Generation. Openreview, 2025. P. Semnani et al., “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. 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. @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} } Semnani, Parastoo ; Bogojeski, Mihail ; Bley, Florian ; Zhang, Zizheng ; Wu, Qiong ; Kneib, Thomas ; Herrmann, Jan ; Weisser, Christoph ; u. a.: From Prediction to Proposal in Catalysis: Robust Evaluation, LRP Explanations, and Relevance-Guided Candidate Generation. In: : Openreview, 2025 69662026-06-01T14:12:19Z2026-06-02T13:13:58Z