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Poster
Bidirectional Learning for Offline Infinite-width Model-based Optimization
Can Chen · Yingxueff Zhang · Jie Fu · Xue (Steve) Liu · Mark Coates

Thu Dec 01 09:00 AM -- 11:00 AM (PST) @ Hall J #234
in Poster Session 5 »
In offline model-based optimization, we strive to maximize a black-box objective function by only leveraging a static dataset of designs and their scores. This problem setting arises in numerous fields including the design of materials, robots, DNAs, proteins, etc. Recent approaches train a deep neural network (DNN) model on the static dataset to act as a proxy function, and then perform gradient ascent on the existing designs to obtain potentially high-scoring designs. This methodology frequently suffers from the out-of-distribution problem where the proxy function often returns adversarial designs. To mitigate this problem, we propose $\textit{\textbf{B}i\textbf{D}irectional learning for offline \textbf{I}nfinite-width model-based optimization}~(\textbf{BDI})$. BDI consists of two mappings: the forward mapping leverages the static dataset to predict the scores of the high-scoring designs, and the backward mapping leverages the high-scoring designs to predict the scores of the static dataset. The backward mapping, neglected in previous work, can distill more information of the static dataset into the high-scoring designs, which effectively mitigates the out-of-distribution problem. Yet, for a finite-width DNN model, the loss function of the backward mapping is intractable and only has an approximate form, which leads to a significant deterioration of the design quality. We thus adopt an infinite-width DNN model and propose to employ the corresponding neural tangent kernel to yield a closed-form loss for more accurate design updates. Experiments on various tasks verify the effectiveness of BDI. The code is available [here](https://github.com/GGchen1997/BDI).
Keywords: bi-level optimization · Out-of-Distribution · Neural Tangent Kernel · offline model-based optimization · infinite-width neural network

Author Information

Can Chen (McGill University & MILA)
Yingxueff Zhang (Huawei Technology Canada)
Jie Fu (University of Montreal)
Xue (Steve) Liu (McGill University)
Mark Coates (McGill University)

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