most citedConstructing accurate and efficient general-purpose atomistic machine learning model with transferable accuracy for quantum chemistry

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cs.IR2025

DiSE: A diffusion probabilistic model for automatic structure elucidation of organic compounds

Haochen Chen, Qi Huang, Anan Wu +6

Automatic structure elucidation is essential for self-driving laboratories as it enables the system to achieve truly autonomous. This capability closes the experimental feedback lo…