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cs.LG2026★ 1 cited
Generative Enzyme Design Guided by Functionally Important Sites and Small-Molecule Substrates
Zhenqiao Song, Yunlong Zhao, Wenxian Shi +3
Enzymes are genetically encoded biocatalysts capable of accelerating chemical reactions. How can we automatically design functional enzymes? In this paper, we propose EnzyGen, an a…
cs.LG2024
Global Human-guided Counterfactual Explanations for Molecular Properties via Reinforcement Learning
Danqing Wang, Antonis Antoniades, Kha-Dinh Luong +6
Counterfactual explanations of Graph Neural Networks (GNNs) offer a powerful way to understand data that can naturally be represented by a graph structure. Furthermore, in many dom…