SiMGen example molecules Article Swipe
YOU?
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· 2025
· Open Access
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· DOI: https://doi.org/10.6084/m9.figshare.25447309.v4
· OA: W4391835481
Examples of structures generated using SiMGen.Macrocycles, including their generation trajectories.Small molecules.Baseline comparison of molecules generated via the linear interpolation mentioned in the paper.Structures generated for analysing SiMGen's performance in an unconditional setting. (simgen_unconditional_gen_*, performance_table.ipynb for generating the table).Structures generated for the size sweep experiment, and their analysis. (simgen_size_sweep_*)Binders generated with SiMGen for the Octa-Acid cage. Includes original and redocked examples. (oa_simgen_filtered.zip and oa_redocked.zip)Examples of molecules generated with MolDiff and SiMGen guidance (with/without score and importance sampling guidance). <i>E</i><sub>inv</sub> (the log density) used to generate the violin plots is also included for all structures. (guided_moldiff_examples.tar.gz)Note, some of these used an older version of the MACE-OFF models so a slight adjustment of the restorative force parameters might be necessary.The interactive version at https://zndraw.icp.uni-stuttgart.de/ will always have the latest stable version.
