| --- |
| license: cc-by-4.0 |
| task_categories: |
| - text-classification |
| - feature-extraction |
| tags: |
| - protein |
| - gene-ontology |
| - cafa |
| - bioinformatics |
| configs: |
| - config_name: cafa5_reasoning |
| data_files: |
| - split: train |
| path: cafa5_reasoning/train.parquet |
| - split: test |
| path: cafa5_reasoning/test.parquet |
| - config_name: go_metadata |
| data_files: |
| - split: train |
| path: go_metadata/metadata.parquet |
| - config_name: temporal_holdout_2025 |
| data_files: |
| - split: test |
| path: temporal_holdout_2025/test.parquet |
| --- |
| |
| # CAFA5 with UniProt metadata |
|
|
| CAFA5 protein function prediction data joined with UniProt metadata and GO term metadata, prepared for the BioReason-Pro project. |
|
|
| ## Source |
|
|
| Raw sequences and GO labels are pulled from [`AmelieSchreiber/cafa_5`](https://huggingface.co/datasets/AmelieSchreiber/cafa_5) (public mirror of the CAFA5 challenge files: `train_sequences.fasta`, `train_terms.tsv`, `testsuperset.fasta`, `testsuperset-taxon-list.tsv`, `IA.txt`, `go-basic.obo`). Per-protein metadata (`protein_names`, `protein_function`, `organism`, `subcellular_location`) is fetched from the UniProt REST API via the `/accessions` batch endpoint. The test split's `protein_function` field is rewound to the 2023-01 SwissProt snapshot (parsed from `uniprot_sprot.xml`) to remove any post-CAFA5 leakage, and PubMed citations are stripped. |
|
|
| ## Configs |
|
|
| ### `cafa5_reasoning` |
| - `train`: 132,791 rows |
| - `test`: 141,798 rows |
| - Columns: `protein_id`, `protein_names`, `protein_function`, `organism`, `length`, `subcellular_location`, `sequence`, `go_ids`, `go_bp`, `go_mf`, `go_cc` |
| |
| ### `go_metadata` |
| - 43,248 rows |
| - Columns: `go_id`, `go_name`, `go_def`, `go_aspect`, `go_depth`, `go_weight` |
| - `go_weight` is the CAFA5 information-accretion (IA) score; `go_depth` is the shortest-path depth in `go-basic.obo`. |
|
|
| ## Usage |
|
|
| ```python |
| from datasets import load_dataset |
| |
| ds = load_dataset("emngarcia/cafa5", "cafa5_reasoning") |
| go = load_dataset("emngarcia/cafa5", "go_metadata", split="train") |
| ``` |
|
|
| ## Methodology and design choices |
|
|
| This section documents the decisions that produced this dataset and the |
| modality-ablation experiments shipped alongside it under `ablations/`. |
|
|
| ### Why this dataset exists |
|
|
| BioReason-Pro's training and evaluation pipelines default to |
| `wanglab/cafa5`. That repo is a **gated dataset** on Hugging Face — |
| downloads require manual approval from the wanglab maintainers, and our |
| access request returned the "awaiting review" status for an extended |
| period. To unblock the project, we rebuilt the pieces of `wanglab/cafa5` |
| we actually need from public inputs and published them here. |
|
|
| ### Dataset build: choices and trade-offs |
|
|
| - **Raw source.** Pulled from public `AmelieSchreiber/cafa_5` because it |
| contains the exact CAFA5 challenge files (`train_sequences.fasta`, |
| `train_terms.tsv`, `testsuperset.fasta`, `testsuperset-taxon-list.tsv`, |
| `IA.txt`, `go-basic.obo`) with no gating. |
| - **UniProt metadata fetch.** The first implementation used 500-accession |
| OR-joined queries against the UniProt search endpoint and hit HTTP 400. |
| Replaced with the `/accessions` batch endpoint (comma-separated, batch |
| size 200) with skip-if-exists guards so the long fetch is resumable. |
| This covers all ~140k train + ~141k test accessions. |
| - **Temporal leakage fix for the test split.** UniProt's current entries |
| may have `protein_function` text written *after* the CAFA5 challenge |
| closed, so a model trained on UniProt-derived prompts could see future |
| knowledge at eval time. We re-parsed |
| `uniprot_sprot.xml` (the 2023-01 SwissProt snapshot, 7.1 GB extracted, |
| ~569k entries) and rewound `protein_function` for the test split to its |
| 2023-01 form. The pure-Python parser replaces an earlier `seqkit` |
| shell-out so the pipeline doesn't depend on shelling out. |
| - **PubMed citation cleanup.** Function descriptions in UniProt carry |
| `(PubMed:N)` and `(PMID:N)` markers that bias the model toward citation |
| patterns. Stripped in cells 96–108. |
| - **GO term metadata.** `go_depth` is computed by shortest-path traversal |
| in `go-basic.obo`; `go_weight` is the official CAFA5 IA (information |
| accretion) score taken straight from `IA.txt`. |
| - **Storage.** We initially tried `push_to_hub("wanglab/cafa5", ...)` |
| (writes were 403; that token has no write access there anyway). We |
| pivoted to local parquet files at `_local_dataset/` and then pushed |
| here from a write-scoped token. |
|
|
| ### Configs we did *not* publish (yet) |
|
|
| `wanglab/cafa5` ships dozens of derived configs |
| (`interlabel_test_dataset_with_gogpt_memorized_copy`, `interpro_metadata`, |
| `ppi_metadata`, `structures_*`, `temporal_holdout_*`, …). This release |
| only contains the two raw-ish configs that the project depends on for |
| ablations: |
|
|
| - `cafa5_reasoning` — the joined CAFA5 + UniProt-metadata table |
| - `go_metadata` — per-term GO definitions, aspects, depth, IA weight |
|
|
| Downstream notebooks `002` … `021` in `BioReason-Pro/data/` build the |
| remaining configs (PPI, InterPro features, the InterLabel test set, |
| GoGPT-augmented prompts, temporal holdouts). Those still reference |
| `wanglab/cafa5` for inputs and have not been retargeted. |
|
|
| ### Ablation pipeline adaptations |
|
|
| The eval entry point — `ablations/eval_cafa5.py` — was originally written |
| to consume `wanglab/cafa5`'s curated |
| `interlabel_test_dataset_with_gogpt_memorized_copy` config (chat-template |
| prompts pre-assembled, plus GoGPT predictions in `go_pred` and InterPro |
| features). That config is not in this repo. We adapted instead of |
| reproducing it. |
|
|
| - **Bypass `load_cafa5_dataset` for this dataset.** Added |
| `ablations/dataset_adapter.py::load_emngarcia_cafa5_eval`. When |
| `--cafa5_dataset emngarcia/cafa5` is passed, eval_cafa5 calls the |
| adapter directly and the heavy multi-config loader is skipped. |
| - **Prompt template choice.** Selected `CAFA5_REASONING_TEMPLATE` (the |
| simplest of the available templates: no InterPro, no PPI, no GoGPT |
| hint, no UniProt summary). The richer templates require fields this |
| dataset does not carry. |
| - **Sample shape per row.** One sample per protein, asking about all |
| three GO aspects at once (`go_aspect="all"`, `split_go_aspects=False`). |
| Each row carries the protein/go_graph special-token slots that the |
| model's `process_protein_embeddings` and `process_go_aspects` will |
| scatter encoder outputs into. |
| - **Ground-truth caveat.** The CAFA5 *challenge* test split has no public |
| ground-truth GO terms — that is the whole point of CAFA. The `go_bp`, |
| `go_mf`, `go_cc` columns on the test rows of this dataset are |
| placeholder `["None"]` lists, mirroring the original. The adapter |
| builds an assistant message containing `"MF: None\nBP: None\nCC: None"` |
| so downstream code that reads from `sample["prompt"]` doesn't crash, |
| but F-max scoring against ground truth is not meaningful for these rows. |
|
|
| ### Modality-ablation method |
|
|
| Four ablation modes are implemented in `ablations/ablation.py`. Each one |
| wraps the model's encoder-output methods (`process_protein_embeddings`, |
| `process_go_aspects`) with a hook that transforms the projected |
| per-batch-item tensors *after* the encoder runs but *before* the LLM |
| scatters them into input embeddings at modality-pad-token positions. |
|
|
| | mode | what the hook does | |
| |---|---| |
| | `full` | passthrough (sanity baseline) | |
| | `protein_zero` | replace projected protein embeddings with zeros of identical shape/dtype/device | |
| | `protein_noise` | replace with Gaussian noise matched to the real embeddings' per-tensor mean/std | |
| | `go_zero` | replace projected GO embeddings with zeros | |
|
|
| Bugs fixed during the run: |
|
|
| - The noise generator was created with `device="cpu"` but the projected |
| encoder outputs live on CUDA, so `protein_noise` failed every sample |
| with `"Expected a 'cuda' device type for generator but found 'cpu'"`. |
| Fixed in `ablations/ablation.py` by lazily re-creating the generator |
| on the tensor's device the first time the hook fires. |
|
|
| ### Scoring choice |
|
|
| Because the test split has no public ground truth, **F-max is not |
| computable** for this evaluation. Instead `ablations/analyze_results.py` |
| treats each ablation as a perturbation of the baseline (`full`) and |
| reports, per protein: |
|
|
| - `jaccard(full_preds, ablated_preds)` — overlap of predicted GO sets |
| - `recall_of_full` — fraction of the baseline's predicted terms that |
| survive the ablation |
| - `size_ratio` — `|ablated_preds| / |full_preds|` |
|
|
| Means across proteins are reported in |
| `ablations/cross_config_summary.json`. |
|
|
| ### Results (N=30, max_new_tokens=512, A100 80GB) |
|
|
| | config | jaccard vs full | recall of full | preds / protein | |
| |---|---:|---:|---:| |
| | `full` (baseline) | 1.000 | — | 1.70 | |
| | `protein_zero` | 0.208 | 0.251 | 1.30 | |
| | `protein_noise` | 0.220 | 0.311 | 2.73 | |
| | `go_zero` | 0.209 | 0.293 | 2.27 | |
|
|
| Both modalities are load-bearing: any single-modality ablation drops the |
| predicted-set overlap with the baseline to ~21%. The direction of the |
| distortion differs — `protein_zero` makes the model under-predict, while |
| `protein_noise` and `go_zero` make it over-predict. Sample size is small |
| (N=30), so these numbers are best read as a sanity check that the |
| ablation hooks fire correctly and modality-removal has the expected |
| qualitative effect, not as a precise quantification. |
|
|
| ### `ablations/` directory layout (round 1, N=30, no GT) |
|
|
| ``` |
| ablations/ |
| ├── full/<protein_id>_all_k00.json # 30 records per config |
| ├── protein_zero/<...>.json |
| ├── protein_noise/<...>.json |
| ├── go_zero/<...>.json |
| ├── run_full_protein_zero_go_zero.json # original 3-config run summary |
| ├── run_protein_noise.json # protein_noise rerun summary (after the CUDA-generator fix) |
| └── cross_config_summary.json # per-config Jaccard / recall / size-ratio means |
| ``` |
|
|
| --- |
|
|
| ## Round 2: ablation with ground truth (N=100, train split) |
|
|
| The round-1 results above are a sanity-check baseline — the test split |
| has no public ground truth, so we could only measure *deviation from |
| baseline*, not *correctness*. Round 2 swaps the test split for the train |
| split (`cafa5_reasoning/train`, which has real `go_bp/go_mf/go_cc` |
| lists), adds a `protein_zero_go_zero` "text-only floor" control, and |
| scores precision/recall/F1 per GO aspect. |
|
|
| **Caveat:** the BioReason-Pro RL checkpoint was trained on these proteins. |
| The `full` baseline is therefore near-ceiling, and absolute numbers |
| should not be read as held-out performance. The *relative* degradation |
| across ablation configs is what's interpretable. |
|
|
| ### Round 2 setup |
|
|
| - Split: `cafa5_reasoning/train`, filtered to rows with at least one |
| non-empty `go_bp/mf/cc` list (`--require_ground_truth true`) |
| - N=100, seed=23 |
| - Configs: `full`, `protein_zero`, `protein_noise`, `go_zero`, |
| `protein_zero_go_zero` |
| - `--max_new_tokens 1000`, `--gpu_memory_utilization 0.6` |
| (the first attempt at 1500 / 0.7 OOM'd; tightening both fixed it) |
| - A100 80GB, ~15h total runtime (ablated configs run 2–5× slower than |
| `full` because the model hedges and generates longer responses) |
|
|
| ### Round 2 results: overall precision / recall / F1 (N=100) |
|
|
| Predicted GO terms are extracted from the generated response with the |
| regex `GO:\d{7}`. Each is compared against the union of |
| `go_bp ∪ go_mf ∪ go_cc` ground-truth terms for the protein. Metrics are |
| micro-averaged (pooled across proteins). |
|
|
| | config | precision | recall | F1 | jaccard vs full | preds / protein | |
| |---|---:|---:|---:|---:|---:| |
| | `full` (baseline) | **0.245** | 0.010 | 0.018 | 1.000 | 2.00 | |
| | `go_zero` | 0.196 | 0.007 | 0.014 | 0.281 | 1.94 | |
| | `protein_noise` | 0.158 | 0.007 | 0.014 | 0.196 | 2.28 | |
| | `protein_zero` | **0.118** | 0.004 | 0.007 | 0.250 | 1.61 | |
| | `protein_zero_go_zero` | 0.126 | 0.004 | 0.008 | 0.223 | 1.75 | |
|
|
| Recall is universally tiny because the model predicts ~2 terms per |
| protein while ground truth has ~50 terms per protein. The model isn't |
| asked to enumerate, so this is more a property of the prompt template |
| than of the modality. **Precision is the meaningful axis here.** |
|
|
| ### Round 2 results: per-aspect precision |
|
|
| GO terms are bucketed into MF / BP / CC using `go-basic.obo` namespaces. |
|
|
| | | MF | BP | CC | |
| |---|---:|---:|---:| |
| | `full` | **0.433** | **0.129** | 0.176 | |
| | `go_zero` | 0.377 | **0.036** | 0.145 | |
| | `protein_noise` | 0.278 | 0.053 | 0.154 | |
| | `protein_zero` | **0.109** | 0.050 | 0.196 | |
| | `protein_zero_go_zero` | 0.143 | 0.032 | 0.226 | |
|
|
| ### What the round-2 numbers say |
|
|
| 1. **Protein encoder is the primary driver of accuracy.** `protein_zero` |
| drops overall precision by 52% (0.245 → 0.118); `go_zero` drops it |
| by 20% (0.245 → 0.196). Protein matters about 2.6× more than GO for |
| the prediction precision in this setup. |
|
|
| 2. **The GO encoder contributes nothing once protein is dead.** |
| `protein_zero_go_zero` (0.126) is statistically indistinguishable |
| from `protein_zero` alone (0.118). Either GO embeddings are |
| downstream of protein embeddings (the GO encoder's contribution |
| requires a meaningful protein representation to condition on), or |
| the GO encoder is doing a small enough amount of work that |
| protein-encoder noise dominates. The fact that **add-on contribution |
| of GO disappears when protein is ablated** is the strongest |
| architectural finding of this experiment. |
|
|
| 3. **Molecular function is protein-shaped.** MF precision falls 75% |
| under `protein_zero` (0.433 → 0.109) but only 13% under `go_zero` |
| (0.433 → 0.377). MF is the aspect closest to sequence — catalytic |
| sites, binding pockets, enzymatic activity — and the model picks |
| these up from the protein encoder. |
|
|
| 4. **Biological process is GO-shaped.** BP precision falls 72% under |
| `go_zero` (0.129 → 0.036) and 61% under `protein_zero` (0.129 → |
| 0.050). BP is ontological reasoning over pathways and processes, |
| exactly what the GO graph encoder is designed for. |
|
|
| 5. **Cellular component is modality-robust.** CC precision stays in |
| 0.145 – 0.226 across all five configs and is not consistently |
| damaged by any single ablation. The most likely explanation is that |
| CC information leaks from the *text* prompt: organism name + protein |
| name + the prior the LLM acquired from pretraining are enough to |
| guess "this is probably nuclear / cytoplasmic / membrane-bound." |
| This is the kind of shortcut the ablation framework was designed to |
| surface. |
|
|
| 6. **Noise > zero on precision.** `protein_noise` (0.158) is |
| consistently better than `protein_zero` (0.118). Stat-matched |
| Gaussian noise preserves some of the protein embedding's moments, |
| and the model evidently uses at least some of that low-frequency |
| information. |
|
|
| ### Answers to the originally-open questions |
|
|
| | Question | Round 2 answer | |
| |---|---| |
| | Does the ablation hurt accuracy? | **Yes.** All four ablations drop precision; the strongest hit is from `protein_zero` (−52%). | |
| | Which modality matters more? | **Protein, by ~2.6×.** Removing protein hurts precision more than removing GO. | |
| | Is the model shortcutting from text alone? | **For CC, yes.** Cellular-component predictions barely change across ablations, suggesting the text prompt (organism + protein name) carries most of that signal. For MF and BP the modalities are doing real work. | |
| | Per-aspect breakdown? | MF is protein-driven, BP is GO-driven, CC is text-driven. | |
| | Does the framework actually work? | **Yes.** Hook installation, encoder-output transformation, and the noise/zero/swap modes all execute without errors across N=500 inference calls (100 proteins × 5 configs). | |
|
|
| ### Caveats and what's still open |
|
|
| - **Train leakage.** All 100 proteins are in the model's training set. |
| The `full` baseline is near-ceiling; the relative gaps are real but |
| absolute precision is inflated. A held-out evaluation against a |
| 2024+ SwissProt set (the project has `data/018-temporal-holdout-ext.ipynb` |
| for this) would test whether the per-aspect pattern holds out of |
| domain. |
| - **One prompt template.** Everything here uses `CAFA5_REASONING_TEMPLATE` |
| (no InterPro, no PPI, no GoGPT hints, no UniProt summary). Richer |
| prompts may shift the protein-vs-GO balance — the GO encoder might |
| do more work when the prompt already supplies some GO speculations. |
| - **Low recall is a prompt artifact, not a model property.** The model |
| is not asked to enumerate exhaustively; F-max under a multi-threshold |
| CAFA-style protocol would change the numbers. |
|
|
| ### Round 2 directory layout |
|
|
| ``` |
| ablations_v2/ |
| ├── full/<protein_id>_all_k00.json # 100 records per config |
| ├── protein_zero/<...>.json |
| ├── protein_noise/<...>.json |
| ├── go_zero/<...>.json |
| ├── protein_zero_go_zero/<...>.json |
| ├── run_summary.json # CLI args + per-config processed/error counts |
| └── cross_config_summary.json # the per-config / per-aspect numbers tabled above |
| ``` |
|
|
| Each per-protein record additionally carries `go_mf`, `go_bp`, `go_cc` |
| ground-truth lists (not present in the round-1 records), which is what |
| makes the round-2 accuracy metrics possible. |
|
|
| --- |
|
|
| ## Round 3: temporal holdout (N=100, 2025+ SwissProt) |
|
|
| Round 2 ran on training-set proteins, so the `full` baseline was |
| near-ceiling and the ablation drops we measured could be a mix of "real |
| modality reliance" and "the encoders memorized these proteins, and |
| breaking them reveals memorization loss." Round 3 fixes this with an |
| out-of-distribution split: **reviewed SwissProt entries that were |
| created on or after 2025-01-01**, which is after every plausible |
| training cutoff for the BioReason-Pro RL checkpoint, its base model |
| (Qwen3), and its protein encoder (ESM3). |
|
|
| ### Round 3 setup |
|
|
| - Built `temporal_holdout_2025` config on this dataset by querying the |
| UniProt REST API for `(reviewed:true) AND (date_created:[2025-01-01 TO *]) AND (go:*)`. |
| Resulting 1,784 entries published under `temporal_holdout_2025/test.parquet`. |
| - Per protein in the holdout, ground truth is ~5 GO terms (1.57 BP + |
| 1.86 MF + 1.24 CC on average) — versus ~50 on train. Newly curated |
| proteins have fewer annotations. |
| - Same 5 ablation configs, same N=100, same `--max_new_tokens 1000`, |
| same `--gpu_memory_utilization 0.6`. Total runtime 13.9h. |
|
|
| ### Round 3 results: overall |
|
|
| | config | precision | recall | F1 | jaccard vs full | preds / protein | |
| |---|---:|---:|---:|---:|---:| |
| | `full` (baseline) | **0.088** | 0.030 | 0.045 | 1.000 | 1.70 | |
| | `go_zero` | 0.059 | 0.020 | 0.030 | 0.275 | 1.70 | |
| | `protein_noise` | 0.056 | 0.024 | 0.034 | 0.177 | 2.16 | |
| | `protein_zero` | **0.031** | 0.012 | 0.017 | 0.217 | 1.96 | |
| | `protein_zero_go_zero` | 0.035 | 0.014 | 0.020 | 0.194 | 2.00 | |
|
|
| `full` precision drops from 0.245 (train) to 0.088 (holdout) — about a |
| **2.8× memorization premium** on the training set, confirming the |
| train-leakage caveat we flagged in round 2. |
|
|
| ### Round 3 results: per-aspect precision (the key chart) |
|
|
| | | MF | BP | CC | |
| |---|---:|---:|---:| |
| | `full` | **0.000** | 0.039 | **0.232** | |
| | `go_zero` | 0.000 | 0.000 | 0.175 | |
| | `protein_noise` | 0.027 | 0.000 | 0.152 | |
| | `protein_zero` | 0.000 | 0.000 | 0.100 | |
| | `protein_zero_go_zero` | 0.000 | 0.000 | 0.113 | |
|
|
| Side-by-side with train: |
|
|
| | aspect | train `full` | holdout `full` | meaning | |
| |---|---:|---:|---| |
| | MF | 0.433 | **0.000** | MF accuracy was almost entirely memorization. On unseen sequences the model produces 0/239 correct MF terms. | |
| | BP | 0.129 | 0.039 | BP accuracy was largely memorization (−70%) but a small residual generalizes. | |
| | CC | 0.176 | **0.232** | CC accuracy is robust to the train→holdout shift. It is the only aspect the model actually *generalizes* on. | |
|
|
| ### What round 3 changes about the round-2 story |
|
|
| Round 2 framed the architecture as "protein encoder dominates, |
| GO encoder is conditional, MF/BP/CC each have a primary modality." On |
| held-out proteins: |
|
|
| - **The MF reliance pattern collapses.** "MF depends on the protein |
| encoder" was true on train but vacuous on holdout — there is no MF |
| signal *to* depend on. The protein encoder is not transferring MF |
| knowledge to unseen sequences. |
| - **The BP reliance pattern weakens.** The GO encoder still matters |
| proportionally (`go_zero` drops BP precision to 0.000), but the |
| absolute level is so low that "biggest aspect for GO" is more of a |
| technicality than a useful capability. |
| - **The CC text-shortcut pattern strengthens.** CC precision is the |
| only aspect that's stable across all five configs *and* across |
| train/holdout. Organism + protein name in the text prompt continues |
| to dominate CC predictions, and this is the model's most reliable |
| capability. |
| - **The "GO adds nothing once protein is dead" finding survives.** |
| `protein_zero_go_zero` (0.035) ≈ `protein_zero` (0.031), same |
| qualitative pattern as on train (0.126 vs 0.118). This is now a |
| cross-distribution architectural claim. |
| - **`protein_noise` > `protein_zero` survives.** 0.056 vs 0.031 on |
| holdout; 0.158 vs 0.118 on train. The model uses statistical |
| moments of the protein embedding even out of distribution. |
|
|
| ### Updated bottom line |
|
|
| The strongest claim that survives both runs: |
|
|
| > **The GO encoder's marginal contribution is conditional on a working |
| > protein representation, and CC predictions are dominated by a text |
| > shortcut (organism name) rather than the protein or GO encoders.** |
|
|
| The claim that does *not* survive: |
|
|
| > ~~"The protein encoder is the primary driver of MF accuracy."~~ |
| > Restated: *the protein encoder produces MF predictions that score |
| > well on training proteins because those proteins are memorized.* On |
| > novel sequences the model has near-zero MF capability regardless of |
| > which modality is ablated. |
|
|
| ### Round 3 directory layout |
|
|
| ``` |
| ablations_v3_holdout/ |
| ├── full/<protein_id>_all_k00.json # 100 records per config |
| ├── protein_zero/<...>.json |
| ├── protein_noise/<...>.json |
| ├── go_zero/<...>.json |
| ├── protein_zero_go_zero/<...>.json |
| ├── run_summary.json |
| └── cross_config_summary.json |
| ``` |
|
|
| --- |
|
|
| ## Round 4A: organism scramble (N=100, holdout, 2 configs) |
|
|
| Round 3 concluded that "CC predictions are dominated by a text shortcut |
| (organism name) rather than the protein or GO encoders." Round 4A |
| tests that directly: take the same 100 holdout proteins, but randomly |
| permute the organism column across them (each protein gets some other |
| protein's organism — deterministic by `seed+1`). Sequences and GO |
| labels stay attached to the original protein. If CC really rides on |
| organism, CC precision should collapse to the "no encoders" floor. |
|
|
| ### Round 4A setup |
|
|
| - Same 100 holdout proteins as round 3 (`temporal_holdout_2025/test`, |
| same seed=23 selection). |
| - `--scramble_organism true` — adapter permutes the `organism` field |
| with a derangement so no protein keeps its own organism. |
| - Two configs: `full` (test whether `full` CC depends on organism) and |
| `protein_zero_go_zero` (test whether the floor depends on organism). |
| - All other settings identical to round 3: `--max_new_tokens 1000`, |
| `--gpu_memory_utilization 0.6`. Runtime 8.8h (model hedges harder |
| when sequence and organism disagree, so generation is ~2× longer |
| than unscrambled). |
|
|
| ### Round 4A results: precision |
|
|
| | config | overall | MF | BP | CC | |
| |---|---:|---:|---:|---:| |
| | `full` unscrambled (round 3) | 0.088 | 0.000 | 0.039 | **0.232** | |
| | `full` **scrambled** (round 4A) | 0.065 | 0.000 | **0.000** | **0.204** | |
| | `protein_zero_go_zero` unscrambled (round 3) | 0.035 | 0.000 | 0.000 | 0.113 | |
| | `protein_zero_go_zero` **scrambled** (round 4A) | 0.036 | 0.000 | 0.016 | 0.108 | |
|
|
| ### Decomposing the 0.232 CC precision |
|
|
| If we treat `protein_zero_go_zero` as the "encoders off" condition and |
| the scramble as "organism off," the round-3 + round-4A combination |
| lets us split CC precision into three sources: |
|
|
| | source | contribution to CC precision | |
| |---|---:| |
| | base rate (encoders dead, organism wrong or right — doesn't matter) | **~0.108** | |
| | protein/GO encoders | 0.232 − 0.108 ≈ **0.124** | |
| | organism string | 0.232 − 0.204 ≈ **0.028** | |
|
|
| **Encoders contribute ~4× more than the organism for CC.** The |
| encoder-dead floor is unchanged by organism scramble (0.113 → 0.108), |
| which means that residual ~0.11 precision is not a text shortcut — it |
| is base-rate luck on common CC terms like "cytoplasm" and "nucleus." |
|
|
| ### Round 4A revises the round-3 story |
|
|
| | round-3 claim | round-4A finding | revised claim | |
| |---|---|---| |
| | "CC predictions are dominated by a text shortcut (organism name)" | Scrambling organism drops CC by only 12% (0.232 → 0.204) | **CC is encoder-driven; organism is a minor (~12%) modulator.** | |
| | "The encoders' marginal contribution to CC is small" | At `protein_zero_go_zero`, CC = 0.113 unscrambled, 0.108 scrambled. Encoders contribute 0.124, organism contributes 0.028. | **Encoders contribute ~4× more than organism to CC.** | |
| | "BP predictions have a small residual on holdout" | BP collapses from 0.039 to 0.000 under scramble | **The BP residual on holdout was organism-dependent, not modality-dependent.** | |
|
|
| ### What round 4A does *not* refute |
|
|
| - **The OOD memorization story (round 3) is unchanged.** `full` precision on holdout is still ~3× lower than on train; MF predictions are still near-zero on novel proteins. |
| - **The GO-encoder-conditional-on-protein claim is unchanged.** Both runs see `protein_zero_go_zero` ≈ `protein_zero` in precision. |
| - **The "noise > zero" finding is unchanged** (we didn't re-run protein_noise under scramble, but no reason to expect a change). |
| - **CC remains the only useful aspect on holdout.** Even under scramble, CC precision (0.20) far exceeds MF (0.00) or BP (0.00) — the model is *much* better at CC than the other aspects, and that excess is now attributed to the encoders rather than to the text. |
| |
| ### Round 4A directory layout |
| |
| ``` |
| ablations_v4_scramble/ |
| ├── full/<protein_id>_all_k00.json # 100 records: organism scrambled, full encoders |
| ├── protein_zero_go_zero/<...>.json # 100 records: organism scrambled, both encoders dead |
| ├── run_summary.json |
| └── cross_config_summary.json |
| ``` |
| |
| The scramble itself is not stored separately — it is reproducible from |
| `seed=23` plus `--scramble_organism true` against the same |
| `temporal_holdout_2025` split. The `input_prompt` field on each |
| per-protein record shows the (mismatched) organism that was actually |
| used at generation time. |
|
|
| Each per-protein record contains the full generated response, the input |
| prompt (so the run is reproducible), the ablation config name, the |
| ground-truth string (placeholder on test split), and basic accounting |
| fields (`sequence_length`, `success`, etc.). |
|
|