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Found 2 papers, 1 papers with code
Diffusion-based Generative AI for Exploring Transition States from 2D Molecular Graphs
The exploration of transition state (TS) geometries is crucial for elucidating chemical reaction mechanisms and modeling their kinetics.
GeoTMI:Predicting quantum chemical property with easy-to-obtain geometry via positional denoising
Hence, to incorporate information of the correct, GeoTMI aims to maximize mutual information between three variables: the correct and the corrupted geometries and the property.
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