SCORE MLX Distilled CheMeleon molecular fingerprints on Apple Silicon

ChemeleonSMD distills the CheMeleon pretrained Directed Message Passing Neural Network (DMPNN) into a SCORE-style architecture running natively on MLX. The SCORE Euler skip connection replaces ChemProp’s hard-overwrite message passing with provably contractive dynamics, distilled using only ~82K molecules from CheMeleon’s 944K PubChem training set (mean cosine similarity 0.991 on the full 944K).

https://github.com/guillaume-osmo/ChemeleonSMD