AutomaticMolCraft: A Web Interface for 3D Molecular Generation, Dataset Curation, and Structure–Property Analysis

Here, we present AutomaticMolCraft, a locally deployed browser platform for running and organising 3D molecular discovery campaigns. It is designed to complement MolCraftDiffusion, a 3D molecular-generation platform that provides the computational layer for model training, 3D molecular generation, and analysis, while AutomaticMolCraft serves as the interactive interface for visualising molecular data and generated results. It also supports molecular data management while keeping data, computations, and results connected and traceable. The three applications are selected to showcase distinct capabilities of the interface across data-driven molecular discovery tasks. First, we demonstrate the data management and visualisation components by curating three organocatalyst datasets and comparing their molecular structures and properties to support the selection. Second, we show how these data components connect with the computational layer of MolCraftDiffusion by running and comparing property-directed generation workflows for producing 3D molecules with specified scalar properties. Third, we extend this integration to steric-property-directed generation, where AutomaticMolCraft is used to identify underrepresented regions of property space, generate molecules toward those regions, and incorporate the resulting candidates back into the molecular data for subsequent analysis. The codebases are available at: https://github.com/lcmd-epfl/MolCraftDiffusion and https://github.com/lcmd-epfl/AutomaticMolCraft.