Extent of Neural Network Generalization

Determine the extent to which deep neural networks, including the graph neural network diffusion models used for inverse materials design, can generalize beyond their training distributions to explore new regions of the materials design space and generate viable, novel candidate materials.

Background

In analyzing why AI increased novelty in discovered materials, the paper considers two interpretations: either the graph neural network–based generative model effectively generalizes to unexplored regions of the design space, or human researchers without AI were more constrained by familiar templates. The interpretation hinges on understanding how, and how far, neural networks can generalize beyond observed data.

Clarifying the generalization capacity of neural networks, particularly those applied to inverse materials design via diffusion and graph architectures, is crucial for assessing whether observed novelty reflects genuine exploration enabled by the model or other factors. This determination bears on how AI reshapes exploratory versus exploitative search in scientific discovery.