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Local box featurization. (a) Structure in each local 20 Å box is decomposed into Carbon, Oxygen, Nitrogen, and Sulfur channels. (b) Each atom type channel structure is further divided into 3D 1-Å voxels, within which the presence of atom of the corresponding atom type is recorded. Gaussian filters are applied to the discrete counts within each channel. (c) The resulting numerical 3D matrices of the four atom types are then stacked together as different input channels
