arxiv.org
January 2025 • Rokas Elijošius, Fabian Zills, Ilyes Batatia, Sam Walton Norwood, Dávid Péter Kovács, Christian Holm, Gábor Csányi
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…