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Sponsored AI AM CLAUDE, A Beginner's Guide: Learn the basics of working with AI AI AM CLAUDE, A Beginner's Guide: Learn the basics of working with AI

Author

Esther Heid

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3 papers indexed here

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Open access Sep 2026

moTSart: accelerating automated transition state search with generative models in a low-data regime

Transition states (TSs) are first-order saddle points on the potential energy surface, and thus the highest-energy structure on the (multi-step) minimum-energy reaction pathway that corresponds to a chemical reaction, determining the rate at which it proceeds. Locating TSs and thus elucidating reaction mechanisms is a...

Leonard Galustian, Johannes Karwounopoulos, Tori Demuth et al. · 1 citation
Open access 2026

Bridging CGR Representations and Language Models for Reaction Property Prediction

Accurate prediction of reaction properties, such as activation energies, enthalpies, rate constants and yields, is key to the design of efficient and sustainable chemical processes. While graph-based models using Condensed...

Giustino Sulpizio, Charlotte Gerhaher, Esther Heid et al. · 0 citations
#graph neural networks Open access Sep 2026

GRACE-OFF: A Machine-Learned Interatomic Potential for Organic Liquids Using the GRACE Architecture

benchmarks demonstrate that GRACE-OFF achieves higher MD performance than comparable MACE-OFF models in both single and double precision, establishing GRACE-OFF as an accurate and computationally efficient foundation potential for routine simulations of organic liquids and biomolecular systems.

Anna Katharina Picha, Johannes Karwounopoulos, Linus C. Erhard et al. · 2 citations

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