CUDA · For researchers

Predicts how small molecules bind to a protein with DiffDock, covering batch docking, pose ranking by confidence and checks on the results; not for binding affinity.

K-Dense-AI/scientific-agent-skills

Structure prediction using Chai-1, a foundation model for molecular structure.

adaptyvbio/protein-design-skills

A skill your agent uses for web searches and current information lookups, finding sources, fact-checking, researching questions, comparing sources, or summarising web pages.

zhongkaifu/TensorSharp

Build, simulate, and analyze quantum circuits with MindQuantum.

mindspore-ai/mindquantum

Builds the code for a frozen research experiment test-first, with leakage controls, seed handling and saved evidence so results can be rerun and audited.

Light0305/Light-skills

Builds and troubleshoots TorchDrug 0.2.1 workflows for molecular graphs, property prediction, self-supervised pretraining, molecule generation, retrosynthesis, protein representation learning, and…

K-Dense-AI/scientific-agent-skills

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

Run predictions with a finetuned KERMT checkpoint on a SMILES-only CSV.

NVIDIA/skills

A skill your agent uses when porting circuits from another framework (e.g.

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