Extended Data Fig. 5: Intuitive visualization of the 3D molecule generation process.
From: Generation of 3D molecules in pockets via a language model
In Step 1, based on the precomputed pocket NCI information, we select an NCI as the starting position. Within a radius r, we select the position with the highest global coordinate probability. In each subsequent step, we predict the local coordinates r, θ, and φ, and combine them with the global coordinates to determine the final position.
