Accelerating Inverse Learning via Intelligent Localization with Exploratory Sampling

نویسندگان

چکیده

In the scope of "AI for Science", solving inverse problems is a longstanding challenge in materials and drug discovery, where goal to determine hidden structures given set desirable properties. Deep generative models are recently proposed solve problems, but these currently struggling expensive forward operators, precisely localizing exact solutions fully exploring parameter spaces without missing solutions. this work, we propose novel approach (called iPage) accelerate learning process by leveraging probabilistic inference from deep invertible deterministic optimization via fast gradient descent. Given target property, learned model provides posterior over space; identify samples as an intelligent prior initialization which enables us narrow down search space. We then perform descent calibrate within local region. Meanwhile, space-filling sampling imposed on latent space better explore capture all possible evaluate our three benchmark tasks create two datasets real-world applications quantum chemistry additive manufacturing find method achieves superior performance compared several state-of-the-art baseline methods. The iPage code available at https://github.com/jxzhangjhu/MatDesINNe.

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ژورنال

عنوان ژورنال: Proceedings of the ... AAAI Conference on Artificial Intelligence

سال: 2023

ISSN: ['2159-5399', '2374-3468']

DOI: https://doi.org/10.1609/aaai.v37i12.26719