Author

Yi-Qin Gao

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Open access Jan 2026

Multiobjective Fluorescent Molecule Design with a Data-Physics Dual-Driven Generative Framework

LUMOS combines neural networks with a fast time-dependent density functional theory calculation workflow to build a suite of complementary predictors spanning different trade-offs in speed, accuracy, and generalizability, enabling reliable property prediction across diverse scenarios.

Yan-Heng Li, Zhi-Chen Pu, Li-Jiang Yang et al. · JACS Au · 0 citations

Aug 2026

Potential structure induced effects of the hairpin motif in RNA to form the phase separated droplet like associate in different solution condition.

It is illustrated that dynamic association/dissociation is energetically more favorable for folded RNA hairpins, and the presence of additional salt in solution assists the formation of dense droplet like associated phases, while ionic concentration plays a critical role in the formation and stability of the droplet li...

M. Mondal, Mao-Dong Li, Yi-Qin Gao · Journal of Chemical Physics · 0 citations

Jul 2026

Unveiling Large-Scale Kinase-Centric Protein-Protein Interactions through a Knowledge-Informed Workflow.

A pipeline reformulating kinase-substrate modeling as a Bayesian inference problem is presented and it is revealed that the interaction types and distances to the catalytic pocket significantly influence pathogenicity scores.

Jinyuan Hu, Shimian Li, Yue Xue et al. · Journal of Chemical Informat... · 0 citations