cell-eval 0.8.0

Evaluation metrics for single-cell perturbation predictions

cell-eval

Description

This package provides a comprehensive suite of metrics for evaluating the performance of models that predict cellular responses to perturbations at the single-cell level. It can be used either as a command-line tool or as a Python module.

Installation

Distribution with uv

# install from pypi
uv pip install -U cell-eval

# install from github directly
uv pip install -U git+https://github.com/arcinstitute/cell-eval

# install cli with uv tool
uv tool install -U git+https://github.com/arcinstitute/cell-eval

# Check installation
cell-eval --help

Usage

To get started you'll need to have two anndata files.

1. a predicted anndata (adata_pred).
2. a real anndata to compare against (adata_real).

Prep (VCC)

To prepare an anndata for VCC evaluation you can use the cell-eval prep command. This will strip the anndata to bare essentials, compress it, adjust naming conventions, and ensure compatibility with the evaluation framework.

This step is optional for downstream usage, but recommended for optimal performance and compatibility.

Run this on your predicted anndata:

cell-eval prep \
    -i <your/path/to>.h5ad \
    -g <expected_genelist>

Run

To run an evaluation between two anndatas you can use the cell-eval run command.

This will run differential expression for each anndata and then run a suite of evaluation metrics to compare the two (select your suite of metrics with the --profile flag).

To save time you can submit precomputed differential expression results, see the cell-eval run --help menu for more information.

cell-eval run \
    -ap <your/path/to/pred>.h5ad \
    -ar <your/path/to/real>.h5ad \
    --num-threads 64 \
    --profile full

To run this as a python module you will need to use the MetricsEvaluator class.

from cell_eval import MetricsEvaluator
from cell_eval.data import build_random_anndata, downsample_cells

adata_real = build_random_anndata()
adata_pred = downsample_cells(adata_real, fraction=0.5)
evaluator = MetricsEvaluator(
    adata_pred=adata_pred,
    adata_real=adata_real,
    control_pert="control",
    pert_col="perturbation",
    num_threads=64,
)
(results, agg_results) = evaluator.compute()

This will give you metric evaluations for each perturbation individually (results) and aggregated results over all perturbations (agg_results).

Data ceiling

To estimate the maximum achievable score on each metric given the noise inherent in the real data, pass --ceiling. This is computed from the real data only: per perturbation (and the control), its cells are bootstrapped to twice their count and split into two equal halves; one half plays "real" and the other "prediction", and the full metric suite is run on that self-split. The result is, per metric, an upper bound on how well any model could score on this dataset.

cell-eval run \
    -ap <your/path/to/pred>.h5ad \
    -ar <your/path/to/real>.h5ad \
    --num-threads 64 \
    --profile full \
    --ceiling

This is additive: it writes the normal results.csv / agg_results.csv and ceiling_results.csv / agg_ceiling_results.csv. The bootstrap is reproducible via --ceiling-seed (default 0). From python, call compute_ceiling on the evaluator:

ceiling, ceiling_agg = evaluator.compute_ceiling(seed=0)

Score

To normalize your scores against a baseline you can run the cell-eval score command.

This accepts two agg_results.csv (or agg_results objects in python) as input.

cell-eval score \
    --user-input <your/path/to/user>/agg_results.csv \
    --base-input <your/path/to/base>/agg_results.csv

Or from python:

from cell_eval import score_agg_metrics

user_input = "./cell-eval-user/agg_results.csv"
base_input = "./cell-eval-base/agg_results.csv"
output_path = "./score.csv"

score_agg_metrics(
    results_user=user_input,
    results_base=base_input,
    output=output_path,
)

Library Design

The metrics are built using the python registry pattern. This allows for easy extension for new metrics with a well-typed interface.

Take a look at existing metrics in cell_eval.metrics to get started.

Development

This work is open-source and welcomes contributions. Feel free to submit a pull request or open an issue.

Citation

Any publication that uses this source code should cite the State paper.