The code is available here.

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.

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. 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.