Author

Xin-Ke Zhan

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Open access Sep 2026

Task-adaptive multimodal molecular representations for structure-sensitive property prediction

Structure-sensitive properties (SSPs), including activity cliffs and chirality-dependent properties, challenge molecular machine learning because small structural perturbations can cause abrupt property changes and invalidate smooth structure–property assumptions. Here, we present CAMF (Chirality- and Activity-cliff-aw...

Shaolong Lin, Si-Long Zhai, Shi-Hang Wang et al. · Chemical Science · 0 citations

Open access Jul 2026

MAERM: Predicting Enzyme-Reaction Matching Relationships with a Mixed-Attention Model

MAERM has the potential to reduce the experimental cost of measuring enzymes’ catalytic scope, facilitate enzyme design, and ultimately accelerate the design-build-test-learn cycle in enzyme engineering.

Tiantao Liu, Si-Long Zhai, Shaolong Lin et al. · bioRxiv · 0 citations