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---
license: other
license_name: embl-ebi-terms-of-use
license_link: https://www.ebi.ac.uk/about/terms-of-use/
task_categories:
- feature-extraction
tags:
- proteomics
- mass-spectrometry
- peptide-sequencing
pretty_name: InstaNovo-FM training corpus
configs:
# Fully explicit names: no bare tier name exists, so a config can never be
# ambiguous about which representation it refers to.
#
# splits/ uses data_dir because the filenames carry train/validation/test and
# datasets detects them. by_project/ must NOT: with data_dir, split detection
# runs inside the directory, finds no split keyword in the run names, and
# collapses everything into a split called "train" -- advertising a training
# split that does not exist. data_files with `split: full` names it honestly.
- config_name: hcfm_splits
default: true
data_dir: splits/hcfm
- config_name: mcfm_splits
data_dir: splits/mcfm
- config_name: lcfm_splits
data_dir: splits/lcfm
- config_name: hcfm_by_project
data_files:
- split: full
path: by_project/hcfm/**/*.parquet
- config_name: mcfm_by_project
data_files:
- split: full
path: by_project/mcfm/**/*.parquet
- config_name: lcfm_by_project
data_files:
- split: full
path: by_project/lcfm/**/*.parquet
- config_name: peptide_registry
data_files:
- split: full
path: peptide_registry.parquet
---
# InstaNovo-FM training corpus
Tandem mass spectra with peptide-spectrum-match labels, uniformly reprocessed from
public PRIDE submissions, used to pretrain and evaluate InstaNovo-FM.
## Layout
Spectra are grouped into three **confidence tiers**. Each is a Foundational Model
dataset named for how stringently its peptide-spectrum matches (PSMs) were filtered:
**LCFM** (Low), **MCFM** (Medium) and **HCFM** (High). The names are relative, not
absolute — every labelled tier consists of high-confidence PSMs, and "low confidence"
marks LCFM as the broadest, least stringently filtered one, from which the stricter
subsets are derived. They are nested: HCFM ⊂ MCFM ⊂ LCFM. A fourth tier, **ACFM** (All
Confidence), is the unlabelled superset and is not published here.
Each tier is published twice, once under `splits/` and once under `by_project/`.
Which you want depends on whether you are consuming the corpus or rebuilding it:
- **`splits/`** — the train/validation/test partitions the model actually consumed:
quality-filtered, shuffled, and peptide-disjoint. Take this to reproduce or extend
the published results.
- **`by_project/`** — the same tier *before* filtering and splitting, one directory per
PRIDE accession. Take this to apply your own quality criteria or derive your own
partitions, which `splits/` cannot support because the filtering is lossy.
The tier sits *inside* the folder rather than above it — `splits/lcfm/`, not
`lcfm/splits/`. That nesting is deliberate: it means a download pattern like `--include
"by_project/*"` cannot stray outside the folder you named. Nested the other way,
`lcfm/*` would have matched both folders at once and quietly handed you ~900 GB
containing two overlapping copies of the same spectra, one filtered and one not.
```
InstaDeepAI/InstaNovo
│
├── splits/ FILTERED · SHUFFLED · PEPTIDE-DISJOINT
│ ├── hcfm/ 11 files · 11.4 GB · 3,670,113 rows
│ │ ├── hcfm-train-00000-of-00007.parquet … 00006-of-00007
│ │ ├── hcfm-validation-00000-of-00001.parquet
│ │ └── hcfm-test-00000-of-00003.parquet … 00002-of-00003
│ ├── mcfm/ 44 files · 52.5 GB · 18,255,265 rows
│ │ ├── mcfm-train-00000-of-00029.parquet … 00028-of-00029
│ │ ├── mcfm-validation-00000-of-00001.parquet
│ │ └── mcfm-test-00000-of-00014.parquet … 00013-of-00014
│ └── lcfm/ 454 files · 467.1 GB · 181,777,591 rows
│ ├── lcfm-train-00000-of-00293.parquet … 00292-of-00293
│ ├── lcfm-validation-00000-of-00019.parquet … 00018-of-00019
│ └── lcfm-test-00000-of-00142.parquet … 00141-of-00142
│
├── by_project/ COMPLETE TIER · NOT FILTERED · NOT SPLIT
│ ├── hcfm/ 15,166 files · 11.4 GB · 3,684,448 rows
│ │ ├── PXD000561/ 82 accessions in every tier
│ │ │ ├── Adult_Adrenalgland_Gel_Elite_49_f01.parquet
│ │ │ └── … one file per instrument run
│ │ └── PXD000865/ …
│ ├── mcfm/ 15,244 files · 51.7 GB · 18,422,236 rows
│ │ └── PXD000561/ … same runs, fewer rows each
│ └── lcfm/ 15,286 files · ~450 GB · 184,607,213 rows
│ └── PXD000561/ …
│
├── peptide_registry.parquet 5,613,657 peptides and their split
│
└── manifests/
└── empty_runs.csv 162 runs with no PSMs at their threshold
```
**Pick one tier, from one folder.** Because the tiers are nested, a second tier
re-downloads the same spectra at a stricter threshold — and `splits/*` or
`by_project/*` fetches all three, roughly 531 GB and 510 GB.
### `splits/` — start here
`train`, `validation` and `test` parquet, exactly as the model consumed them. The
partitions are **peptide-disjoint** 80/10/10: a peptide sequence appears in only one
of the three, so evaluation does not reward memorisation. Rows are shuffled and have
passed the quality filters below.
Rows per split, measured:
| | train | validation | test |
|---|---:|---:|---:|
| `hcfm_splits` | 2,459,391 (67.0%) | 178,997 (4.9%) | 1,031,725 (28.1%) |
| `mcfm_splits` | 11,703,040 (64.1%) | 790,417 (4.3%) | 5,761,808 (31.6%) |
| `lcfm_splits` | 117,230,014 (64.5%) | 7,716,481 (4.3%) | 56,831,096 (31.3%) |
The 80/10/10 ratio is over **peptides**, not spectra: the registry assigns each peptide
to one split and every spectrum of that peptide follows it. Peptides differ in how many
spectra they have, and test peptides carry disproportionately many — 11.5% of peptides
but ~31% of rows — so the test partition is about 2.7x its nominal share and validation
about half of its own.
Use this to reproduce or extend the published results.
### `by_project/` — the input the splits came from
Each tier before filtering and splitting. Published because the filtering is lossy:
rows dropped by the quality gates are not recoverable from `splits/`.
Use this to apply different quality criteria, or to re-derive the partitions with
`peptide_registry.parquet` (see below).
### Quality filters applied to `splits/` but not to `by_project/`
| field | kept |
|---|---|
| retention time | <= 10800 s |
| lower isolation offset | <= 300 Da |
| precursor charge | 0-7 **inclusive** (0 is kept) |
| precursor *m/z* | <= 2000 |
| modification annotation | only if resolvable to a UNIMOD identifier |
A null in any numeric field **passes** its condition, so a reimplementation that
discards nulls instead would produce a different dataset. These tiers contain no nulls
in any filtered field, so the two behave identically here — but the distinction matters
if you apply the same criteria to new data.
Measured effect on LCFM (184,607,213 -> 181,777,591 rows, 98.5% kept): retention time
removes ~2.54 M, the unresolved-modification condition ~385 k, lower offset 8,147, and
the charge and *m/z* bounds remove **nothing** — no row in the corpus exceeds either.
The unresolved annotations are modifications the pipeline could not resolve to a UNIMOD identifier (`[IN:<digits>]`; 175 tokens over ids 3000–3174, predominantly N-glycans on asparagine but **not** exclusively — `K[IN:3174]` is on lysine). Glycopeptides whose glycan *does* have a
UNIMOD identifier are retained: 100 distinct UNIMOD modifications occur across 30.7% of
the corpus.
### `peptide_registry.parquet`
The split assignment of every peptide in the corpus. It is what makes the
peptide-disjoint partitions reproducible, and it lets new data be partitioned
consistently with these splits rather than at random — apply it to `by_project/`,
or to your own spectra, to keep a held-out set genuinely held out.
### Joining `by_project/` to the registry
Join on **`registry_key`** — not on `sequence`, and not on `unmodified_peptide`:
```python
from datasets import load_dataset
# hcfm is the smallest tier (11.4 GB); swap in mcfm or lcfm when you need more.
runs = load_dataset("InstaDeepAI/InstaNovo", "hcfm_by_project", split="full")
registry = load_dataset("InstaDeepAI/InstaNovo", "peptide_registry", split="full")
labelled = runs.to_polars().join(
registry.to_polars(), left_on="registry_key", right_on="peptide", how="left"
)
```
Both calls download and cache from the Hub, so nothing needs fetching by hand.
`to_polars()` materialises the tier in memory, and `mz_array` and `intensity_array`
dominate that, so call `runs.select_columns(["registry_key", "experiment_name",
"scan"])` first if you only need the split assignment. To work through one accession at
a time rather than a whole tier, pass `streaming=True` and filter on `experiment_name`,
or fetch single files directly:
```python
from huggingface_hub import hf_hub_download
path = hf_hub_download(
"InstaDeepAI/InstaNovo",
"by_project/hcfm/PXD000561/Adult_Adrenalgland_Gel_Elite_49_f01.parquet",
repo_type="dataset",
)
```
`registry_key` is `unmodified_peptide` with every `I` rewritten to `L`, which is the
convention the registry itself uses: its `peptide` column contains no `I` at all.
Isoleucine and leucine are isobaric, so a peptide pair differing only by I/L is
indistinguishable to MS/MS, and collapsing them into one key is what stops one variant
training while the other tests.
Mind the direction. Collapsing `L` to `I` instead yields keys that match nothing, and a
failed join returns *no rows* rather than visibly wrong ones — which reads naturally as
"these peptides are new".
The collapse applies to the key only. `sequence` and `unmodified_peptide` keep their
original I and L residues, and the model was trained on those unnormalised sequences.
There is no `normalised_peptide` column. Earlier internal copies carried one that was
never populated; it is removed here so nothing invites a join that would silently match
nothing.
## Confidence tiers
The tiers are nested subsets at increasing PSM-confidence thresholds: LCFM is the
full labelled corpus, MCFM and HCFM are progressively stricter. MCFM and HCFM inherit
LCFM's split assignments, so a peptide has the same split in every tier.
The unlabelled **ACFM** tier is not published here. It is approximately 5.7 TB and
comprises every MS/MS scan from the same raw files, so it is reconstructible from the
PRIDE accessions with the conversion pipeline deposited at Figshare, and is otherwise
available from the authors on request.
## Loading a specific tier
The configs above name every tier and flavour, so nothing is inferred from the
directory layout:
```python
from datasets import load_dataset
load_dataset("InstaDeepAI/InstaNovo", "hcfm_splits") # train/validation/test
load_dataset("InstaDeepAI/InstaNovo", "lcfm_splits", split="test")
load_dataset("InstaDeepAI/InstaNovo", "hcfm_by_project") # one "full" split
```
To fetch files without loading them, select by path — tier and flavour are
directory prefixes:
```bash
hf download InstaDeepAI/InstaNovo --repo-type dataset --include "hcfm/*"
```
## File naming
Split files follow the Hub's sharding convention,
`{split}-{index:05d}-of-{total:05d}.parquet`:
```
splits/hcfm/hcfm-train-00000-of-00007.parquet
splits/hcfm/hcfm-validation-00000-of-00001.parquet
```
The `-of-{total}` suffix makes an incomplete download self-evident, and the
zero-padding sorts correctly in a plain lexicographic listing.
`by_project/` deliberately does **not** use that convention. It has no train,
validation or test split, and any of those keywords in a filename would make the
Hub advertise a split that does not exist. Its files are named
`data-{index:05d}-of-{total:05d}.parquet` within each project accession directory,
so per-project selection stays possible:
```
by_project/lcfm/PXD012345/<instrument-run-name>.parquet
```
## Versioning
`v0.1` is the first release, and the one the paper's results were produced from. Pin it
rather than tracking `main`, so a later addition to the corpus cannot change what you
fetch:
```python
from datasets import load_dataset
ds = load_dataset("InstaDeepAI/InstaNovo", "hcfm_splits", revision="v0.1")
```
`main` moves as tiers are extended or corrected; a tag does not.
## Licence
The spectra derive from public submissions to
[PRIDE](https://www.ebi.ac.uk/pride/), so use of this dataset is governed by the
[EMBL-EBI terms of use](https://www.ebi.ac.uk/about/terms-of-use/).
The code that produced the corpus is available on
[Figshare](https://doi.org/10.6084/m9.figshare.33368752) under a CC BY 4.0 licence, and the
model checkpoints are CC BY-NC-SA 4.0.
## Citation
See the InstaNovo-FM manuscript. Code, including the pipeline that produced these
files, is at <https://github.com/instadeepai/InstaNovo-FM>.