alphafold2
Predict protein structure for monomers and multimers with AlphaFold2 via the ColabFold runner…
Embed and annotate single-cell expression data with scGPT, a foundation model for single-cell biology. Use this skill when: (1) Producing cell embeddings from an AnnData for clustering/integration, (2) Zero-shot or fine-tuned cell-type annotation, (3) Gene-level representation
$ npx -y skills add aipoch/open-science --skill scgpt --agent claude-codeHow it fires
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Embed and annotate single-cell expression data with scGPT, a foundation model for single-cell biology. Use this skill when: (1) Producing cell embeddings from an AnnData for clustering/integration, (2) Zero-shot or fine-tuned cell-type annotation, (3) Gene-level representation
name: scgpt
description: >
Embed and annotate single-cell expression data with scGPT, a foundation model
for single-cell biology. Use this skill when:
(1) Producing cell embeddings from an AnnData for clustering/integration,
(2) Zero-shot or fine-tuned cell-type annotation,
(3) Gene-level representation for perturbation/GRN tasks.
For probabilistic single-cell models (scVI etc.), use the scvi-tools
library.
license: Apache-2.0
category: biomodels
requirements: [gpu]
metadata:
display-name: scGPT
# scGPT checkpoints are distributed as unlabeled Google Drive directories
# (linked from github.com/bowang-lab/scGPT); the repo LICENSE (MIT) covers
# the CODE, and no source states a weights license. Per the sourcing rule:
# leave `license` absent. Repo root is a README, not a terms page —
# info_url. verified 2026-06-30
third_party:
- kind: weights
name: scGPT
provider: Wang Lab (University of Toronto)
info_url: https://github.com/bowang-lab/scGPT| Requirement | Minimum | Recommended | | ----------- | ------- | ----------- | | Python | 3.10+ | 3.11 | | CUDA | 12.1+ | 12.4+ | | GPU VRAM | 16 GB | 24 GB+ |
scGPT checkpoints are **raw directories** (`args.json`, `best_model.pt`, `vocab.json`) — not Hugging Face hub repos. Point at the directory, not an HF repo id.
from scgpt.tokenizer.gene_tokenizer import GeneVocab
gv = GeneVocab.from_file("/path/to/scgpt-human/vocab.json")
print(len(gv)) # 60697 for the released human checkpointimport anndata as ad
from scgpt.tasks import embed_data
adata = ad.read_h5ad("dataset.h5ad") # var must contain a gene-name column
emb = embed_data(
adata,
model_dir="/path/to/scgpt-human",
gene_col="feature_name",
use_fast_transformer=False, # see Gotchas
)
# emb is an AnnData with .obsm["X_scGPT"]`embed_data` returns an `AnnData` whose `.obsm["X_scGPT"]` is the per-cell embedding (`n_cells × emb_dim`, 512 by default). Downstream: feed to `scanpy.pp.neighbors` / `scanpy.tl.umap`.
Needs ≥24 GB VRAM and the released human checkpoint (~200 MB: `args.json`, `best_model.pt`, `vocab.json`). Read `compute_details({provider, mode:'read'})` for an environment with `scgpt` and a pre-cached checkpoint directory, then:
c = host.compute.create(provider)
job = c.submitJob(
intent="scGPT embed 50k cells — 1×GPU, ~5 min",
inputs=[
{"src": "dataset.h5ad", "dstFilename": "dataset.h5ad"},
{"src": "embed.py", "dstFilename": "embed.py"},
],
command="python3 embed.py",
environment=..., # env name from compute_details
outputs=["embedded.h5ad"],
timeoutSeconds=1800,
)
print(job.job_id) # cell ends here — kernel never blocks on computeRetain the exact returned `job_id`. Query that saved ID with the non-blocking `host.compute.create(provider).attachJob(job_id).status()` or `.result()` when its state or result is relevant; do not scan Job history. A final `.result()` read reports whether its follow-up was `suppressed` or had already been `committed`; otherwise the app starts the later analysis turn for an unread final result. See the `remote-compute-ssh` skill for the orchestration details.
See the `remote-compute-ssh` / `remote-compute-modal` skill for the orchestration details.
In `embed.py`, pass `model_dir=` the checkpoint path from `compute_details`. If `flash-attn` is unavailable in that environment, set `use_fast_transformer=False`.
path that may not import in every env. Pass `use_fast_transformer=False` unless you've confirmed `flash_attn` loads cleanly.
environments without torchtext a pure-Python shim provides `Vocab` — functionally identical for `GeneVocab`, but if you hit `AttributeError: 'Vocab' object has no attribute …`, you're on a stale shim.
`gene_col` to the column in `adata.var` that holds symbols.
| Symptom | Fix | | ---------------------------------------------------- | ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | | `flash_attn is not installed` warning at import | Harmless; pass `use_fast_transformer=False` | | `'Vocab' object has no attribute 'vocab'` | Env has an old torchtext shim — update the env | | Nearly all genes dropped | Wrong `gene_col`; check `adata.var.columns` | | "scgpt not in manifest" / env-detection misses scGPT | The baked env manifest lists the distribution as `scGPT` (and `flash_attn`), pip's canonical casing — normalize manifest keys before lookup: `name.lower().replace('-', '_')` |
---
**Next**: cluster/annotate the embedding with the scanpy library (`sc.pp.neighbors` → `sc.tl.leiden` / `sc.tl.umap`), or compare to an scvi-tools latent space on the same data.
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Repo: aipoch/open-science
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