README.md

metadata

license: cc-by-4.0
tags:
  - single-cell
  - flow-cytometry
  - spectral-flow-cytometry
  - haematopoiesis
  - experimental-design
size_categories:
  - 10M<n<100M

LabCompass — Spectral Flow Cytometry haematopoiesis dataset

Measurements underlying LabCompass, a method for generative modeling of experimental design in single-cell data. This dataset contains Spectral Flow Cytometry (SFC) profiles of in vitro haematopoietic differentiation cultures, collected over successive rounds of a closed-loop experimental design cycle.

Each round — a loop — proposes new culture protocols, runs them at the bench, and measures the resulting cells. The measurements from each loop are published here as a separate file.

• Code and full reproduction pipeline: https://github.com/theislab/LabCompass
• Contents: per-loop measurements in loops/, trained models in checkpoints/, designed protocols in solutions/
• Wet-lab experiments and measurements: Göttgens Lab
• License: CC-BY-4.0

⚠️ These files are per-loop, not cumulative

loops/loop3.h5ad contains only the cells measured in loop 3 — not loops 0–3 together. Models in the paper are trained on the accumulated data, so a loop's training set is the concatenation of every loop up to and including it:

dataset(N) = concat(dataset(N-1), loopN)

Concatenating them yourself is a few lines of anndata, but the exact chain matters (one loop introduces new protocol axes that must be zero-filled on the earlier data — see below). The reproduction repository ships a script that does it correctly:

git clone https://github.com/theislab/LabCompass.git
python scripts/data/build_loop_datasets.py              # downloads from this repo and builds the chain
python scripts/data/build_loop_datasets.py --variants 500k   # subsampled only: far smaller and faster

Files

Every loop is published in two variants: the full measurement set, and a subsampled version (_500k suffix) intended for fast iteration. The suffix is a naming convention carried over from the source data, not a guaranteed cell count — the subsampled files vary in size.

Loop	Full	Subsampled	Approx. size (full)
0 (baseline)	loops/loop0.h5ad	loops/loop0_500k.h5ad	36 GB
1	loops/loop1.h5ad	loops/loop1_500k.h5ad	2.5 GB
2	loops/loop2.h5ad	loops/loop2_500k.h5ad	3.9 GB
2.5	loops/loop2p5.h5ad	loops/loop2p5_500k.h5ad	2.7 GB
3	loops/loop3.h5ad	loops/loop3_500k.h5ad	6.3 GB
4	loops/loop4.h5ad	loops/loop4_500k.h5ad	0.9 GB
4.5	loops/loop4p5.h5ad	loops/loop4p5_500k.h5ad	0.5 GB
5	loops/loop5.h5ad	loops/loop5_500k.h5ad	6.3 GB

Loop 0 is the baseline screen and is by far the largest. The half-steps (2.5, 4.5) are follow-up rounds within a design cycle and accumulate like any other loop, giving the chain

loop0 → loop1 → loop2 → loop2p5 → loop3 → loop4 → loop4p5 → loop5

The full set is roughly 60 GB; the subsampled set is a few GB.

Format

Each file is an AnnData .h5ad object:

• X — logicle-transformed SFC intensities: fluorescence channels and morphological scatter features, one row per cell.
• obs — per-cell metadata, in three groups:
  • Acquisition: experiment_number, experiment_id, replicate, date, well_id, cytometer, cytometer_serial_no, count_beads, cell_counts, source_id.
  • Protocol axes — the culture recipe, and the space LabCompass searches over. Cytokines and small molecules carry their units in the column name, e.g. scf_[ng_ml], tpo_[ng_ml], il3_[ng_ml], gm-csf_[ng_ml], rhflt3l_[ng_ml], ldl_[ng_ml], sr1_[nm], um171_[nm], um729_[µm], butyzamide_[nm], retinoic_acid_[µm], mtg_[µm], 740-yp_[µm], alongside culture conditions such as o2_[%] and hydrogel_type.
  • Annotation: cell-type labels, where available.

experiment_number identifies the physical experiment a cell came from (loop 1, for instance, spans experiments 206–210), which makes it a convenient way to check which loops are present in a concatenated object.

The protocol schema grows across loops

Later loops vary axes that earlier loops never did. Loop 3 introduces il7_[ng_ml], mcsf_[ng_ml] and ly_cocktail_[ul/well], which are absent from loops 0–2.5. When concatenating, these must be zero-filled on the earlier data (they were held at zero, not missing) so both sides share an obs schema. build_loop_datasets.py does this; a naive anndata.concat will silently drop the columns instead.

Loading

import anndata as ad
from huggingface_hub import hf_hub_download

path = hf_hub_download(
    repo_id="theislab/LabCompass",
    filename="loops/loop3_500k.h5ad",
    repo_type="dataset",
)
adata = ad.read_h5ad(path)

Model checkpoints

checkpoints/ holds the trained models behind the paper's designs, one folder per loop:

Folder	Size	Forward model	Config group
checkpoints/loop0/	1.7 GB	likely-donkey-20	paths=loop0
checkpoints/loop1/	1.9 GB	eager-feather-1	paths=loop1
checkpoints/loop2/	2.1 GB	fresh-bee-21	paths=loop2_replicate
checkpoints/loop2p5/	2.3 GB	celestial-fire-40	paths=loop2p5_replicate
checkpoints/loop3/	2.6 GB	rich-sunset-44	paths=loop3_replicate
checkpoints/loop4/	2.6 GB	fast-gorge-13	paths=loop4_replicate

Loop N's models are the ones that generated the designs executed in loop N+1. So to reproduce the candidates that were run at the bench in loop 1, use checkpoints/loop0/.

Each folder contains the four models the pipeline needs:

• *_FlowMatching.pkl — the forward model: predicts the cell-state distribution a protocol induces.
• *_TargetPredictionModel.pkl — the cell-type classifier, i.e. the phenotypic readout that the inverse objective is defined against.
• *_FlowMatchingWithScore.pkl — the generative prior over protocols.
• *_FlowMap.pkl — a distilled few-step version of that prior.

File names are the Weights & Biases run names, unchanged from training. checkpoints/manifest.json records, for every file, which paths config group refers to it, its original size, and a sha256.

Three things to know before using them

They are inference-only. The training and validation data that the original checkpoints carried inside them has been removed — that is why a 113 GB file is 1 GB here. Everything inference touches is intact (network weights bitwise unchanged, normalisation parameters, cell-type labels, the condition key), and every checkpoint was verified tensor-by-tensor against its original and exercised end-to-end through the pipeline. But you cannot retrain a prior from these: the scripts that do so read the forward model's embedded training set, which is gone. Retrain the forward model from the loops/ data instead.

They are CPU-resident. The tensors load on any machine, with or without a GPU; move the model to your device as you would any PyTorch module. The original checkpoints held CUDA tensors and could only be loaded on a GPU node.

Loops 3 and 4 use the expanded design space. They were trained after M-CSF and the lymphoid cocktail were added, so they expect the wider protocol vector and will fail with a shape mismatch if you load them with the earlier annotation. Use annotation=bloodplus_loop3 for those two; the earlier loops use the default.

Loading

from huggingface_hub import hf_hub_download
from labcompass.models import FlowMatching

path = hf_hub_download(
    repo_id="theislab/LabCompass",
    filename="checkpoints/loop3/rich-sunset-44_FlowMatching.pkl",
    repo_type="dataset",
)
model = FlowMatching.load(path)

In the reproduction repository these are wired up through the paths config group, so pointing a run at a downloaded loop is a matter of overriding the four checkpoint paths.

Designed protocols (solutions/)

solutions/ contains every candidate protocol LabCompass generated, across all sweeps behind the paper — about 1.07 million designs. The raw output is a tree of ~16,000 run directories; each loop is flattened here into a single gzipped CSV, with the directory structure turned into columns.

File	Designs	Runs	Size
solutions/loop0.csv.gz	74,400	744	35 MB
solutions/loop1.csv.gz	373,900	3,111	169 MB
solutions/loop2.csv.gz	69,012	1,386	32 MB
solutions/loop2p5.csv.gz	152,050	3,041	53 MB
solutions/loop3.csv.gz	195,000	3,900	86 MB
solutions/loop4.csv.gz	208,700	4,174	91 MB

Each row is one designed protocol. Column counts differ between loops (170–187) because the design space and the cell-type panel both grew over the campaign, which is why these are six files rather than one.

Columns

• Provenance — loop, experiment_type (the optimisation variant and guidance schedule, e.g. penalized_all_axes-pure_populations-constant), cell_type (the target the run optimised for), run_id, and uncertainty_scoring.
• The design — one column per protocol axis (tpo_[ng_ml], um171_[nm], o2_[%], days_of_culture, …), plus :rescaled variants.
• Predicted outcome — <cell_type>_prop for every cell type in the panel, and loss.
• Uncertainty — <cell_type>_prop_std, target_ct_loss_mean, target_ct_loss_std, ct_prop_total_variance.
• Configuration — ~96 cfg:* columns recording the resolved hydra config for that run, so every design can be traced back to exactly how it was produced.

These are unfiltered

Nothing here has been filtered or ranked. The paper's analysis applies thresholds downstream — minimum predicted enrichment, oxygenation and culture-duration bounds, and a margin on the measured design range — and those thresholds differ per loop and per target cell type. Publishing the full search record keeps that choice in the reader's hands, and preserves the configurations that did not work alongside those that did.

The uncertainty_scoring column says how each row was scored:

• same_loop — scored under that loop's own forward model, the usual case.
• next_loop — the same candidates re-scored under a later loop's model. This is what shows predictive uncertainty falling as data accumulates; present for loops 0 and 1.
• none — uncertainty estimation never ran for that run, so the _std columns are empty. This affects roughly half of loop 2.5 (71,450 of 152,050 rows); the designs and their predicted proportions are still there.

Not included

The per-run .npz files holding the guidance trajectories and per-candidate forward samples are not published — roughly 157 GB, around thirty times everything else, and needed only for trajectory and sensitivity plots. They can be regenerated from the published checkpoints/.

Loading

import pandas as pd
from huggingface_hub import hf_hub_download

path = hf_hub_download(
    repo_id="theislab/LabCompass",
    filename="solutions/loop3.csv.gz",
    repo_type="dataset",
)
designs = pd.read_csv(path)

# e.g. the most promising MgkPro designs that carry a scored uncertainty
mgk = designs[
    (designs["cell_type"] == "late_MgkPro")
    & (designs["uncertainty_scoring"] == "same_loop")
].nlargest(20, "late_MgkPro_prop")

Citation

@article{labcompass,
  title   = {TODO},
  author  = {Consoli, Lorenzo and Palma, Alessandro and others},
  journal = {TODO},
  year    = {TODO},
}