K-Dense-AI/rowan-autosearch

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Agent Skills for small-molecule and protein therapeutics: cheminformatics, molecular ML, docking and dynamics, protein design platforms, and target-discovery knowledge graphs.

Extracting medicinal chemistry intuition via preference machine learning

A tool for spatially-aware molecule design and optimisation via Equivariant Diffusion and GCN

Agentic framework for computational chemistry and materials science workflows

List of Molecular and Material design using Generative AI and Deep Learning

A single model for all your molecular design tasks

Large Multi-Modal Chem-Informatics dataset of 7B+ molecules with fingerprints and 3D conformers for drug discovery