/tools/G-SchNet

G-SchNet

atomistic-machine-learning/G-SchNet

145 stars23 forksPythonAdded February 8, 2026
summary

G-SchNet is a generative model that creates 3D molecular structures in an autoregressive manner. It is designed to work with datasets like QM9, allowing for the generation and analysis of small molecules based on their atomic positions and types.

description

G-SchNet - a generative model for 3d molecular structures

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