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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>. | |