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Author

Zi-Yu Chen

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Aug 2026

Qualitative and Quantitative Prediction of Blood-Brain Barrier Permeability of Chemicals via an SE(3)-Transformer-Based Model with LLM-Assisted Explanation.

A multifeature fusion framework for identifying and quantifying the BBB permeability to neurotoxic chemicals, which leverages an SE(3)-Transformer to encode the three-dimensional molecular geometry and a deep neural network to encode collision cross-section and fingerprint.

Li-Lai Shen, Zi-Yu Chen, Weiwei Huan et al. · 0 citations
Aug 2026

Enhancing Machine-Learned Electrostatic Models with Linear Response Theory for Multiscale Simulations in Enzymes.

A physics-based framework for the relationship between the electrostatic energy and the electrostatic field generated by the MM environment, MIREANN exhibits powerful transferability in reproducing the free energy barriers predicted by QM/MM-MD with errors less than 0.5 kcal mol–1 for various enzyme variants without th...

Xinhu Sha, Xuehui Guo, Zi-Yu Chen et al. · 0 citations

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