AI & LLM Engineering · CUDA · For researchers

Write code that calls the installed nvMolKit Python API for GPU-accelerated, batched RDKit-style operations - Morgan fingerprints, Tanimoto/cosine similarity, ETKDG conformer embedding, MMFF/UFF…

NVIDIA-BioNeMo/bionemo-agent-toolkit

A skill your agent uses when creating, migrating, or debugging pixi environments, especially for scientific Python, bioinformatics, single-cell analysis, CUDA/PyTorch, Jupyter/VS Code kernels…

xuzhougeng/wisp-science

A skill your agent uses when writing or debugging nvMolKit Python code for GPU-accelerated RDKit fingerprints, similarity, conformers, clustering, and molecular searches.

NVIDIA/skills

Build and run LAMMPS molecular dynamics with isolated MLIP-specific binaries (MACE, MatGL/CHGNet, FairChem) to avoid Python and Torch stack conflicts.

learningmatter-mit/AtomisticSkills

Generate novel crystal structures and molecules using ADiT (All-atom Diffusion Transformer), a unified latent diffusion model.

learningmatter-mit/AtomisticSkills