biostudies-literatureHumer CAustrian Science Fund FWFState of Upper Austria and the Austrian Federal Ministry of Education, Science and ResearcLife Science Collaboration Program of Bayer AG51https://www.ebi.ac.uk/biostudies/studies/S-EPMC11636728biostudies-literatureUnknown16(1)Chemical reaction optimization (RO) is an iterative process that results in large, high-dimensional datasets. Current tools allow for only limited analysis and understanding of parameter spaces, making it hard for scientists to review or follow changes throughout the process. With the recent emergence of using artificial intelligence (AI) models to aid RO, another level of complexity has been added. Helping to assess the quality of a model's prediction and understand its decision is critical to supporting human-AI collaboration and trust calibration. To address this, we propose CIME4R-an open-source interactive web application for analyzing RO data and AI predictions. CIME4R supports users in (i) comprehending a reaction parameter space, (ii) investigating how an RO process developed over Journal of cheminformaticsCIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space.PMC11636728Explainable AILIT-2019-7-SEE-117FWF DFH 23-NLSC MIC DROPFWF DFH 23–NStreit MWolf THillenbrand JLubbesmeyer MVolpin GHumer CHeckmann MPuhringer MHeinrich JHeberle HNicholls RfalseCIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space.Chemical reaction optimization (RO) is an iterative process that results in large, high-dimensional datasets. Current tools allow for only limited analysis and understanding of parameter spaces, making it hard for scientists to review or follow changes throughout the process. With the recent emergence of using artificial intelligence (AI) models to aid RO, another level of complexity has been added. Helping to assess the quality of a model's prediction and understand its decision is critical to supporting human-AI collaboration and trust calibration. To address this, we propose CIME4R-an open-source interactive web application for analyzing RO data and AI predictions. CIME4R supports users in (i) comprehending a reaction parameter space, (ii) investigating how an RO process developed over 2024-01-01T00:00:00Z2024 May2025-04-26T16:11:01.021Z2025-04-06T15:07:27.824ZS-EPMC116367283873046910.1186/s13321-024-00840-1