G

Graph Neural Networks

Code repository for GAME-Net (Graph-based Adsorption on Metal Energy-neural Network), a graph neural network for predicting the adsorption energy of closed-shell molecules on metal surfaces.

This repo is for the code relating to the paper: "GNN-EvoDevo: Bioinspired Generative Design via Evolutionary Development and Graph Neural Networks

Package for generating and inverse-designing 2D lattice materials. Represents lattices as heterogeneous graphs and utilizes message passing, automatic differentiation and surrogate gradients for the inverse design.

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