Fig. 5
From: LAGNet: better electron density prediction for LCAO-based data and drug-like substances
Overall block layout for each architecture. Branch #0 exchanges messages between atoms and updates atomic states (gray blocks and lines). Branches #1 and #2 send messages from atoms to probe points and update probe states (green blocks and lines). The connections show that invDeepDFT passes only scalar features, while eqvDeepDFT and LAGNet pass both scalar and vector features. LAGNet uses two separate branches (#1 and #2) specifically for atom-to-probe message passing