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Diffusion-based generative AI for exploring transition states from 2D molecular graphs

Chemistry

Diffusion-based generative AI for exploring transition states from 2D molecular graphs

S. Kim, J. Woo, et al.

Discover the groundbreaking approach of TSDiff, a generative model that predicts transition state geometries directly from 2D molecular graphs, offering unmatched accuracy and efficiency in understanding reaction pathways. This innovative research was conducted by Seonghwan Kim, Jeheon Woo, and Woo Youn Kim.

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