Article

Atomic-SCS: An Atom‑Level Chemical Rule Scoring Tool for Generative Molecular Design

2026-04-13

Abstract excerpt

Generative molecular models such as diffusion models and graph neural networks are widely used in drug design. However, their black-box nature means they lack an explicit understanding of chemical rules (e.g., valency, charge, aromaticity), often generating chemically impossible structures such as pentavalent carbon. To address this issue, this paper proposes Atomic-SCS, an atom-level chemical rule scoring tool ba...

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Literature Corpus work: 3d1fac13-747c-5bce-a4ad-06f5f5e3b8e6
DOI: 10.20944/preprints202604.0809.v1

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