CUDA · Drug discovery and cheminformatics

Biohub ESMFold2 / ESMFold2-Fast all-atom co-folding (Candido et al.

JimLiu/science-skills

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

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

Continue KERMT pretraining on a custom SMILES corpus with a groverbase, cmim, or hybrid checkpoint.

NVIDIA/skills

Extract per-molecule embeddings from any encoder-bearing KERMT checkpoint.

NVIDIA/skills

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