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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

Johannes Karwounopoulos

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2 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
#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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