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Workshop: AI for Science: from Theory to Practice

Compositional Generative Inverse Design

Tailin Wu · Takashi Maruyama · Long Wei · Tao Zhang · Yilun Du · Yilun Du · Gianluca Iaccarino · Jure Leskovec · Jure Leskovec


Inverse design, where we seek to design input variables in order to optimize an underlying objective function, is an important problem that arises across fields such as mechanical engineering to aerospace engineering. Inverse design is typically formulated as an optimization problem, with recent works leveraging optimization across learned dynamics models. However, as models are optimized they tend to fall into adversarial modes, preventing effective sampling. We illustrate that by instead optimizing over the learned energy function captured by the diffusion model, we can avoid such adversarial examples and significantly improve design performance. We further illustrate how such a design system is compositional, enabling us to combine multiple different diffusion models representing subcomponents of our desired system to design systems with every specified component. In an N-body interaction task and a challenging 2D multi-airfoil design task, we demonstrate that our method allows us to design initial states and boundary shapes that are more complex than those in the training data. Our method outperforms state-of-the-art neural inverse design method for the N-body dataset and discovers formation flying to minimize drag in the multi-airfoil design task.

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