rokasel/simgen

SiMGen is a molecular generation tool that uses a pretrained MACE model and a time-dependent similarity kernel to create new molecules based on local descriptors. It's designed for researchers and chemists working on molecular design and drug discovery who need a zero-shot generation approach without relying on large training datasets. The tool is available both as a command-line interface and through an interactive web-tool (ZnDraw), with GPU support for faster processing.