diff --git a/.gitattributes b/.gitattributes index af1894c7bde37ac570b59b797b1ed39b82d26152..77c5fded1ed32f0d6aa86df56194a3999856c6bb 100644 --- a/.gitattributes +++ b/.gitattributes @@ -33,3 +33,26 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text *.zst filter=lfs diff=lfs merge=lfs -text *tfevents* filter=lfs diff=lfs merge=lfs -text models/replogle_k562/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/comp_map/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/comp_map_semi/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/comp_map_tan/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/default/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/frac_0.1/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/frac_0.25/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/frac_0.5/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/frac_0.75/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/match_batch_celltype/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/match_celltype/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/match_nearest/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/match_ot/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/match_random/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/rep_gene_only/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/rep_gene_pathway_op/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/rep_op_only/model.pt filter=lfs diff=lfs merge=lfs -text +models/ablations/norman_perturbation/rep_random_id/model.pt filter=lfs diff=lfs merge=lfs -text +models/norman/cell/model.pt filter=lfs diff=lfs merge=lfs -text +models/norman/combination/model.pt filter=lfs diff=lfs merge=lfs -text +models/norman/perturbation/model.pt filter=lfs diff=lfs merge=lfs -text +models/replogle_k562/cell/model.pt filter=lfs diff=lfs merge=lfs -text +models/replogle_k562/gene/model.pt filter=lfs diff=lfs merge=lfs -text +models/replogle_k562/perturbation/model.pt filter=lfs diff=lfs merge=lfs -text diff --git a/README.md b/README.md index 231b28eac09350b36b58e203dfc9e01d0eea3227..89e882a32b430724f65da30e29f89f42d9864cf5 100644 --- a/README.md +++ b/README.md @@ -64,10 +64,13 @@ conda run -n pivot_gears python scripts/gears_ranking.py ## Models -Trained PIVOT checkpoints live under `models/`: +Every model behind the paper is checkpointed under `models/`, and `scripts/train_all.py` +retrains them from scratch with the same configs and seed, so the numbers reproduce. -- `models/norman/` - trained on Norman 2019 (CRISPRa K562) -- `models/replogle_k562/` - trained on Replogle 2022 (CRISPRi K562) +- `models/norman/{cell,perturbation,combination}/` - Norman 2019 (CRISPRa K562), one per split +- `models/replogle_k562/{cell,perturbation,gene}/` - Replogle 2022 (CRISPRi K562), one per split +- `models/ablations/norman_perturbation/` - the ablation variants (loss components, perturbation + representation, training-data fraction, control-matching strategy), each a separate folder each folder has `model.pt` (a plain torch state dict), `config.json` (the training config), and `train_info.json` (history + run info). loading needs the matching preprocessed dataset, @@ -78,13 +81,19 @@ import json, torch from src.data.perturb_data import load_dataset from src.training.train import TrainConfig, make_model -cfg = TrainConfig(**json.load(open("models/norman/config.json"))) +cfg = TrainConfig(**json.load(open("models/norman/perturbation/config.json"))) data = load_dataset(cfg.dataset) model = make_model(data, cfg, device="cpu") -model.load_state_dict(torch.load("models/norman/model.pt", map_location="cpu")) +model.load_state_dict(torch.load("models/norman/perturbation/model.pt", map_location="cpu")) model.eval() ``` +To retrain everything: + +```bash +python scripts/train_all.py +``` + ## License MIT, Bryan Cheng 2026. See `LICENSE`. diff --git a/models/ablations/norman_perturbation/comp_map/config.json b/models/ablations/norman_perturbation/comp_map/config.json new file mode 100644 index 0000000000000000000000000000000000000000..6fa89ca30768599ce88bf517a5c142595455a72b --- /dev/null +++ b/models/ablations/norman_perturbation/comp_map/config.json @@ -0,0 +1,28 @@ +{ + "dataset": "norman", + "embedding": "pca", + "split": "perturbation", + "rep_mode": "gene_op", + "match": "batch", + "d_pert": 64, + "hidden": 512, + "depth": 4, + "dropout": 0.0, + "lr": 0.001, + "weight_decay": 1e-05, + "batch_size": 1024, + "epochs": 45, + "lam_tan": 1.0, + "lam_semi": 0.5, + "lam_reg": 0.0001, + "grad_clip": 5.0, + "train_frac": 1.0, + "lam_dist": 0.0, + "n_dist_perts": 4, + "dist_n": 64, + "seed": 0, + "device_index": 3, + "components": [ + "map" + ] +} \ No newline at end of file diff --git a/models/ablations/norman_perturbation/comp_map/model.pt b/models/ablations/norman_perturbation/comp_map/model.pt new file 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similarity index 100% rename from models/norman/config.json rename to models/norman/cell/config.json diff --git a/models/norman/model.pt b/models/norman/cell/model.pt similarity index 100% rename from models/norman/model.pt rename to models/norman/cell/model.pt diff --git a/models/norman/train_info.json b/models/norman/cell/train_info.json similarity index 99% rename from models/norman/train_info.json rename to models/norman/cell/train_info.json index 40e13d994f915b045096f8b202d6cb602f82488e..c2372edd2458b92bad280532d219ec4871a021a7 100644 --- a/models/norman/train_info.json +++ b/models/norman/cell/train_info.json @@ -421,7 +421,7 @@ "total": 38.750213005963495 } ], - "duration_s": 132.3485288619995, + "duration_s": 132.3728837966919, "device": "cuda:3", "n_train_cells": 69601 } \ No newline at end of file diff --git a/models/norman/combination/config.json b/models/norman/combination/config.json new file mode 100644 index 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similarity index 100% rename from models/replogle_k562/config.json rename to models/replogle_k562/cell/config.json diff --git a/models/replogle_k562/model.pt b/models/replogle_k562/cell/model.pt similarity index 100% rename from models/replogle_k562/model.pt rename to models/replogle_k562/cell/model.pt diff --git a/models/replogle_k562/train_info.json b/models/replogle_k562/cell/train_info.json similarity index 99% rename from models/replogle_k562/train_info.json rename to models/replogle_k562/cell/train_info.json index 7e7950683c0dc013ea6f9d5f615440089bcd6b23..18861269d341766df188f69bf1c76d9c64e3febd 100644 --- a/models/replogle_k562/train_info.json +++ b/models/replogle_k562/cell/train_info.json @@ -421,7 +421,7 @@ "total": 70.00722394670758 } ], - "duration_s": 134.94324254989624, + "duration_s": 160.8014464378357, "device": "cuda:3", "n_train_cells": 78128 } \ No newline at end of file diff --git a/models/replogle_k562/gene/config.json b/models/replogle_k562/gene/config.json new 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0000000000000000000000000000000000000000..cb51168942a4cd274fbd91bd5871384f75a1f63b --- /dev/null +++ b/scripts/train_all.py @@ -0,0 +1,49 @@ +# train every model behind the paper and keep the checkpoint (nothing discarded). +# same configs and seed as the table/ablation runners, so the numbers reproduce. +import os, sys +sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), ".."))) +from src.data.perturb_data import load_dataset, MATCH_STRATEGIES +from src.models.encoders import REP_MODES +from src.training.train import TrainConfig, train, save_checkpoint + +GPU = int(os.environ.get("PIVOT_GPU", "3")) +ROOT = "models" + + +def go(name, dataset, data, **cfgkw): + out = os.path.join(ROOT, name) + if os.path.exists(os.path.join(out, "model.pt")): + print("skip", name, flush=True); return + cfg = TrainConfig(dataset=dataset, device_index=GPU, **cfgkw) + model, info = train(cfg, data=data, verbose=False) + save_checkpoint(model, cfg, info, out) + print("saved", name, flush=True) + + +# main table models: default config (epochs 60), one per dataset and split +splits = {"norman": ["cell", "perturbation", "combination"], + "replogle_k562": ["cell", "perturbation", "gene"]} +for ds, sps in splits.items(): + data = load_dataset(ds) + for sp in sps: + go("%s/%s" % (ds, sp), ds, data, split=sp) + +# ablation models: norman, perturbation split, epochs 45 (matches run_ablations). +# the "default" run here is the shared base for the inverse-search, guidance-step, +# reward and cost ablations (they reuse one model), plus the components=full, +# representation=gene_op, data-fraction=1.0 and matching=batch rows. +data = load_dataset("norman") +A = "ablations/norman_perturbation" +go("%s/default" % A, "norman", data, split="perturbation", epochs=45) +for nm, comps in [("comp_map", ["map"]), ("comp_map_semi", ["map", "semi"]), ("comp_map_tan", ["map", "tan"])]: + go("%s/%s" % (A, nm), "norman", data, split="perturbation", epochs=45, components=comps) +for rep in REP_MODES: + if rep != "gene_op": + go("%s/rep_%s" % (A, rep), "norman", data, split="perturbation", epochs=45, rep_mode=rep) +for frac in [0.1, 0.25, 0.5, 0.75]: + go("%s/frac_%s" % (A, frac), "norman", data, split="perturbation", epochs=45, train_frac=frac) +for ms in MATCH_STRATEGIES: + if ms != "batch": + go("%s/match_%s" % (A, ms), "norman", data, split="perturbation", epochs=45, match=ms) + +print("TRAIN_ALL_DONE", flush=True)