AI in Chemistry: Study Highlights Strengths and Weaknesses
Computing power in the chemistry lab: Kevin Jablonka (left) and his team at HIPOLE Jena. Photo: Renzo Paulus
How well does artificial intelligence perform compared to human experts? A research team at HIPOLE Jena set out to answer this question in the field of chemistry. Using a newly developed evaluation method called “ChemBench,” the researchers compared the performance of modern language models such as GPT-4 with that of experienced chemists.
The study has recently been published in the journal Nature Chemistry (DOI 10.1038/s41557-025-01815-x).
More than 2,700 chemistry tasks from research and education were tested—ranging from fundamental knowledge to complex problems. In areas such as reaction prediction or the analysis of large datasets, AI models often excelled with high efficiency. However, a critical weakness became apparent: the models also produced confident answers even when they were factually incorrect. Human chemists, by contrast, were more cautious and questioned their own assessments.
“Our study shows that AI can be a valuable tool—but it is no substitute for human expertise,” says Dr. Kevin M. Jablonka, lead author of the study. The findings offer important insights for the responsible use of AI in chemical research and education.
HIPOLE Jena (Helmholtz Institute for Polymers in Energy Applications Jena) is an institute of HZB in cooperation with Friedrich Schiller University Jena (FSU Jena).
- Electrocatalysts: New model for charge separation at the solid-liquid interfaceHydrogen is at the heart of the transition to carbon neutrality, as both an energy carrier and a reagent for green chemistry. However, large-scale production of hydrogen via electrolysis, as well as the production of many other chemical products, requires significantly cheaper and more efficient catalysts. A precise understanding of the electrochemical processes that take place at the interface between the solid catalyst and the liquid medium is highly useful for developing better electrocatalysts. In the journal Nature Communications, an European team has now presented a powerful model that determines charge separation at the interface, the formation of the electric double layer and local electric potential variations, and the resulting influence on the catalytic activity.
- Environmental Chemistry at BESSY II: Radicals in waterwaysHow do radicals form in aqueous solutions when exposed to UV light? This question is important for health research and environmental protection, for example with regard to the overfertilisation of water bodies by intensive agriculture. A team at BESSY II has now developed a new method of investigating hydroxyl radicals in solution. By using a clever trick, the scientists gained surprising insights into the reaction pathway.
- Theory meets practice – We’re heading back to HTW Berlin!The HZB’s BIPV consultancy office (BAIP) is once again coordinating and delivering the lecture series “Building-Integrated Photovoltaics”.