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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 domains, it is highly desirable to derive data-driven global explanations or rules that can better explain the high-level properties of the models and data in question. However, evaluating global counterfactual explanations is hard in real-world datasets due to a lack of human-annotated ground truth, which limits their use in areas like molecular sciences. Additionally, the increasing scale of these datasets provides a challenge for random search-based methods. In this paper, we develop a novel global explanation model RLHEX for molecular property prediction. It aligns the counterfactual explanations with humandefined principles, making the explanations more interpretable and easy for experts to evaluate. RLHEX includes a VAE-based graph generator to generate global explanations and an adapter to adjust the latent representation space to human-defined principles. Optimized by Proximal Policy Optimization (PPO), the global explanations produced by RLHEX cover 4.12% more input graphs and reduce the distance between the counterfactual explanation set and the input set by 0.47% on average across three molecular datasets. RLHEX provides a flexible framework to incorporate different human-designed principles into the counterfactual explanation generation process, aligning these explanations with domain expertise. The code and data are released at https://github.com/dqwang122/RLHEX.more » « less
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Kosan, Mert; Verma, Samidha; Armgaan, Burouj; Pahwa, Khushbu; Singh, Ambuj K; Medya, Sourav; Ranu, Sayan (, In Proceedings of the Twelfth International Conference on Learning Representations (ICLR 2024))
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Bhowmick, Aritra; Kosan, Mert; Huang, Zexi; Singh, Ambuj; Medya, Sourav (, In Proceedings of the 38th AAAI Conference on Artificial Intelligence (AAAI-24))
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