Built on the MACE framework by Batatia et al. (NeurIPS 2022). Sketch-a-Molecule uses RDKit for 3D coordinate generation and JSME for molecule drawing. 3D visualization powered by 3Dmol.js and WEAS. The ml-peg benchmark structures are sourced from established computational materials science datasets.
Reporting by Chance Townsend, Caitlin Welsh, Sam Haysom, Amanda Yeo, Shannon Connellan, Cecily Mauran, Mike Pearl, and Adam Rosenberg contributed to this article.
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case "-h", "--help":