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cs.CE2025
CarAT: Carbon Atom Tracing across Industrial Chemical Value Chains via Chemistry Language Models
Emma Pajak, David Walz, Olga Walz +3
The chemical industry is increasingly prioritising sustainability, with a focus on reducing carbon footprints to achieve net zero. By 2026, the Together for Sustainability (TfS) co…
cs.CE2025
Constraint-Guided Symbolic Regression for Data-Efficient Kinetic Model Discovery
Miguel Ãngel de Carvalho Servia, Ilya Orson Sandoval, King Kuok +4
The industrialization of catalytic processes hinges on the availability of reliable kinetic models for design, optimization, and control. Traditional mechanistic models demand exte…
cs.CE2025
Simplest Mechanism Builder Algorithm (SiMBA): An Automated Microkinetic Model Discovery Tool
Miguel Ãngel de Carvalho Servia, King Kuok, Hii +3
Microkinetic models are key for evaluating industrial processes' efficiency and chemicals' environmental impact. Manual construction of these models is difficult and time-consuming…