#graph neural networks
Sep 2026
Out-of-Distribution Inverse Design of Elastic Networks with Differentiable Graph Neural Network Molecular Dynamics
Machine-learning-based inverse design can accelerate the discovery of materials with targeted properties, but conventional structure--property models often require large training datasets and generalize poorly beyond their training distribution. Here, we present a differentiable inverse design framework based on a grap...
S. A. Shteingolts, Salman N. Salman, R. Levie et al.
· Research Square · 0 citations