"""Train a material-conditioned DENIM with all 2,660 trajectories assigned. The 1,008 basic-memory and 1,024 multiaxial trajectories teach a shared conditional hardening representation. The 628 incomplete-physics trajectories then train and evaluate the closure target. Frozen holdouts remain holdouts; "use all data" means every trajectory has an explicit train/validation/test role, not that benchmark cases are leaked into optimization. """ from __future__ import annotations import argparse import copy import json import random import time from collections import Counter, defaultdict from dataclasses import dataclass from pathlib import Path import h5py import numpy as np import torch from src.t2_denim_conditional import ConditionalDENIM, material_descriptor, rollout ROOT = Path(__file__).resolve().parents[1] V1_ROOT = ROOT / "data" / "t2_material_loading_memory_v1" / "shards" V2_ROOT = ROOT / "data" / "t2_multiaxial_ood_v2" / "shards" CLOSURE_PATH = ROOT / "data" / "t2_graybox_closure_v1" / "cohort.h5" BOUNDARY_PATH = ROOT / "data" / "t2_denim_boundary_v1" / "cohort.h5" MODEL_DIR = ROOT / "models" / "t2_denim_conditional_v2" ARTIFACT_DIR = ROOT / "artifacts" / "t2_denim_conditional_v2" @dataclass class Trajectory: strain: torch.Tensor stress: torch.Tensor plastic: torch.Tensor peeq: torch.Tensor increment: torch.Tensor memories: torch.Tensor radius: torch.Tensor descriptor: torch.Tensor young: float poisson: float yield_stress: float source: str family: str material: str role: str evaluation: str @dataclass class Transitions: increment: torch.Tensor flow: torch.Tensor previous_flow: torch.Tensor old_peeq: torch.Tensor new_peeq: torch.Tensor old_memories: torch.Tensor new_memories: torch.Tensor new_radius: torch.Tensor descriptor: torch.Tensor yield_stress: torch.Tensor def __len__(self) -> int: return len(self.increment) def select(self, indices: torch.Tensor) -> "Transitions": return Transitions(**{name: value[indices] for name, value in vars(self).items()}) def _voigt(value: np.ndarray) -> np.ndarray: return value[..., (0, 1, 2, 0, 1, 0), (0, 1, 2, 1, 2, 2)] def _parameters(group: h5py.Group) -> dict[str, float | str]: return json.loads(str(group.attrs["parameters_json"])) def _standard_trajectory( group: h5py.Group, *, source: str, role: str, evaluation: str, ) -> Trajectory: parameters = _parameters(group) material = str(parameters["material_model"]) if "total_strain_voigt" in group: strain = group["total_strain_voigt"][:] stress = group["stress_voigt_pa"][:] plastic = group["plastic_strain_voigt"][:] else: strain = _voigt(group["total_strain"][:]) stress = _voigt(group["stress_pa"][:]) plastic = _voigt(group["plastic_strain"][:]) if material == "j2_linear_isotropic": memories = np.zeros((len(strain), 2, 6), dtype=np.float64) else: memories = _voigt(group["backstress_components_pa"][:]) yield_stress = float(parameters["yield_stress_pa"]) radius = group["yield_radius_pa"][:] - yield_stress return Trajectory( strain=torch.tensor(strain, dtype=torch.float32), stress=torch.tensor(stress, dtype=torch.float32), plastic=torch.tensor(plastic, dtype=torch.float32), peeq=torch.tensor(group["equivalent_plastic_strain"][:], dtype=torch.float32), increment=torch.tensor(group["plastic_multiplier_increment"][:], dtype=torch.float32), memories=torch.tensor(memories, dtype=torch.float32), radius=torch.tensor(radius, dtype=torch.float32), descriptor=material_descriptor(parameters), young=float(parameters["young_pa"]), poisson=float(parameters["poisson"]), yield_stress=yield_stress, source=source, family=str(group.attrs["path_family"]), material=material, role=role, evaluation=evaluation, ) def _hidden_trajectory(group: h5py.Group, *, source: str) -> Trajectory: parameters = _parameters(group) split = str(group.attrs["split"]) role = "train" if split == "train" else "validation" if split == "validation" else "test" if split == "test": evaluation = "hidden_frozen_test" elif split.startswith("test_"): evaluation = split role = "test" else: evaluation = f"hidden_{role}" return Trajectory( strain=torch.tensor(group["strain"][:], dtype=torch.float32), stress=torch.tensor(group["stress_pa"][:], dtype=torch.float32), plastic=torch.tensor(group["plastic_strain"][:], dtype=torch.float32), peeq=torch.tensor(group["peeq"][:], dtype=torch.float32), increment=torch.tensor(group["plastic_increment"][:], dtype=torch.float32), memories=torch.tensor(group["memories_pa"][:], dtype=torch.float32), radius=torch.tensor(group["isotropic_radius_pa"][:], dtype=torch.float32), descriptor=material_descriptor(parameters), young=float(parameters["young_pa"]), poisson=float(parameters["poisson"]), yield_stress=float(parameters["yield_stress_pa"]), source=source, family=str(group.attrs["path_family"]), material=str(parameters["material_model"]), role=role, evaluation=evaluation, ) def load_all_trajectories() -> list[Trajectory]: trajectories: list[Trajectory] = [] for path in sorted(V1_ROOT.glob("*.h5")): with h5py.File(path, "r") as h5: for name in sorted(h5): group = h5[name] split = str(group.attrs["split"]) trajectories.append( _standard_trajectory( group, source="basic_memory_v1", role=split, evaluation=f"v1_{split}", ) ) for path in sorted(V2_ROOT.glob("*.h5")): with h5py.File(path, "r") as h5: for name in sorted(h5): group = h5[name] splits = tuple( str(group.attrs[field]) for field in ("split_id", "split_path_ood", "split_parameter_ood") ) if all(value == "train" for value in splits): role = "train" elif any(value == "test" for value in splits): role = "test" else: role = "validation" labels = [] for protocol, value in zip(("id", "path_ood", "parameter_ood"), splits, strict=True): if value == "test": labels.append(protocol) evaluation = "v2_" + ("+".join(labels) if labels else role) trajectories.append( _standard_trajectory( group, source="multiaxial_ood_v2", role=role, evaluation=evaluation, ) ) with h5py.File(CLOSURE_PATH, "r") as h5: for name in sorted(h5): trajectories.append(_hidden_trajectory(h5[name], source="denim_closure_v1")) with h5py.File(BOUNDARY_PATH, "r") as h5: for name in sorted(h5): trajectories.append(_hidden_trajectory(h5[name], source="denim_boundary_v1")) if len(trajectories) != 2660: raise RuntimeError(f"Expected 2,660 trajectories, found {len(trajectories)}") return trajectories def transitions(trajectories: list[Trajectory]) -> Transitions: values: dict[str, list[torch.Tensor]] = defaultdict(list) for trajectory in trajectories: increment = trajectory.increment[1:] active = increment > 1.0e-11 if not torch.any(active): continue old_plastic = trajectory.plastic[:-1] new_plastic = trajectory.plastic[1:] flow = (new_plastic - old_plastic) / increment.clamp_min(1.0e-14)[:, None] previous_increment = trajectory.increment[:-1] previous_plastic = torch.cat((torch.zeros_like(old_plastic[:1]), old_plastic[:-1]), dim=0) previous_flow = (old_plastic - previous_plastic) / previous_increment.clamp_min(1.0e-14)[:, None] previous_flow = torch.where( (previous_increment > 1.0e-11)[:, None], previous_flow, torch.zeros_like(previous_flow), ) count = int(active.sum()) values["increment"].append(increment[active]) values["flow"].append(flow[active]) values["previous_flow"].append(previous_flow[active]) values["old_peeq"].append(trajectory.peeq[:-1][active]) values["new_peeq"].append(trajectory.peeq[1:][active]) values["old_memories"].append(trajectory.memories[:-1][active]) values["new_memories"].append(trajectory.memories[1:][active]) values["new_radius"].append(trajectory.radius[1:][active]) values["descriptor"].append(trajectory.descriptor[None].expand(count, -1)) values["yield_stress"].append(torch.full((count,), trajectory.yield_stress)) return Transitions(**{name: torch.cat(parts, dim=0) for name, parts in values.items()}) def _loss(model: ConditionalDENIM, data: Transitions) -> tuple[torch.Tensor, dict[str, float]]: from src.t2_graybox_discrete_energy import GrayboxState count = len(data) state = GrayboxState( plastic_strain=torch.zeros((count, 6)), peeq=data.old_peeq, memories=data.old_memories, previous_flow=data.previous_flow, ) embedding = model.encode(data.descriptor) predicted, _, _ = model.update_memories( state, data.flow, data.increment, data.yield_stress, embedding ) radius = model.isotropic_radius(data.new_peeq, data.yield_stress, embedding) scale = data.yield_stress.clamp_min(1.0) memory = ((predicted - data.new_memories) / scale[:, None, None]).square().mean() delta = ( ((predicted - data.old_memories) - (data.new_memories - data.old_memories)) / (0.05 * scale[:, None, None]) ).square().mean() isotropic = ((radius - data.new_radius) / scale).square().mean() total = memory + 0.08 * delta + isotropic return total, { "memory": float(memory.detach()), "memory_increment": float(delta.detach()), "isotropic": float(isotropic.detach()), } def _train_stage( model: ConditionalDENIM, train_sets: list[Transitions], validation_sets: list[Transitions], *, steps: int, seed: int, batch_size: int = 4096, learning_rate: float = 2.0e-3, ) -> dict[str, object]: optimizer = torch.optim.AdamW(model.parameters(), lr=learning_rate, weight_decay=1.0e-6) scheduler = torch.optim.lr_scheduler.CosineAnnealingLR(optimizer, steps, eta_min=2.0e-5) generator = torch.Generator().manual_seed(seed) best = float("inf") best_state = None history = [] started = time.perf_counter() for step in range(steps): optimizer.zero_grad() total = torch.zeros(()) diagnostics = [] for data in train_sets: index = torch.randint(len(data), (min(batch_size, len(data)),), generator=generator) value, detail = _loss(model, data.select(index)) total = total + value / len(train_sets) diagnostics.append(detail) total.backward() torch.nn.utils.clip_grad_norm_(model.parameters(), 10.0) optimizer.step() scheduler.step() if step % 50 == 0 or step + 1 == steps: model.eval() with torch.no_grad(): validation = [] for data in validation_sets: # Deterministic cap keeps validation fast and balanced. selected = torch.arange(min(24000, len(data))) validation.append(float(_loss(model, data.select(selected))[0])) score = sum(validation) / len(validation) model.train() history.append( { "step": step, "training_loss": float(total.detach()), "validation_loss": score, "parts": diagnostics, } ) if score < best: best = score best_state = copy.deepcopy(model.state_dict()) if best_state is None: raise RuntimeError("Training stage produced no checkpoint") model.load_state_dict(best_state) model.eval() return { "steps": steps, "seconds": time.perf_counter() - started, "best_validation_loss": best, "history": history, } def _metric(prediction: torch.Tensor, reference: torch.Tensor) -> dict[str, float | int]: error = prediction - reference denominator = (reference - reference.mean()).square().sum().clamp_min(1.0) return { "trajectory_count": len(reference), "rmse_mpa": float(torch.sqrt(error.square().mean()) / 1.0e6), "mae_mpa": float(error.abs().mean() / 1.0e6), "r2": float(1.0 - error.square().sum() / denominator), } def evaluate(model: ConditionalDENIM, selected: list[Trajectory]) -> dict[str, float | int]: predictions = [] references = [] by_points: dict[int, list[Trajectory]] = defaultdict(list) for item in selected: by_points[len(item.strain)].append(item) with torch.no_grad(): for group in by_points.values(): for start in range(0, len(group), 96): batch = group[start : start + 96] strain = torch.stack([item.strain for item in batch]) result = rollout( strain, torch.tensor([item.young for item in batch]), torch.tensor([item.poisson for item in batch]), torch.tensor([item.yield_stress for item in batch]), torch.stack([item.descriptor for item in batch]), model, bisection_iterations=24, ) predictions.append(result["stress"].reshape(-1, 6)) references.append( torch.stack([item.stress for item in batch]).reshape(-1, 6) ) result = _metric(torch.cat(predictions), torch.cat(references)) result["trajectory_count"] = len(selected) result["state_point_count"] = sum(len(item.strain) for item in selected) return result def run(*, pretrain_steps: int = 1800, joint_steps: int = 1800, scratch_steps: int = 1800) -> dict[str, object]: random.seed(20260927) np.random.seed(20260927) torch.manual_seed(20260927) trajectories = load_all_trajectories() known_train = [x for x in trajectories if x.material != "hidden_three_memory_tabulated_hardening" and x.role == "train"] known_validation = [x for x in trajectories if x.material != "hidden_three_memory_tabulated_hardening" and x.role == "validation"] hidden_train = [x for x in trajectories if x.material == "hidden_three_memory_tabulated_hardening" and x.role == "train"] hidden_validation = [x for x in trajectories if x.material == "hidden_three_memory_tabulated_hardening" and x.role == "validation"] datasets = { "known_train": transitions(known_train), "known_validation": transitions(known_validation), "hidden_train": transitions(hidden_train), "hidden_validation": transitions(hidden_validation), } pretrained = ConditionalDENIM() pretraining = _train_stage( pretrained, [datasets["known_train"]], [datasets["known_validation"]], steps=pretrain_steps, seed=20260927, ) print(json.dumps({"stage": "known_pretraining", "best_validation_loss": pretraining["best_validation_loss"]}), flush=True) transfer = copy.deepcopy(pretrained) joint_training = _train_stage( transfer, [datasets["known_train"], datasets["hidden_train"]], [datasets["known_validation"], datasets["hidden_validation"]], steps=joint_steps, seed=20260928, ) print(json.dumps({"stage": "mixed_replay", "best_validation_loss": joint_training["best_validation_loss"]}), flush=True) scratch = ConditionalDENIM() scratch_training = _train_stage( scratch, [datasets["hidden_train"]], [datasets["hidden_validation"]], steps=scratch_steps, seed=20260929, ) print(json.dumps({"stage": "hidden_scratch", "best_validation_loss": scratch_training["best_validation_loss"]}), flush=True) MODEL_DIR.mkdir(parents=True, exist_ok=True) torch.save({"state_dict": transfer.state_dict(), "stage": "pre_evaluation"}, MODEL_DIR / "denim_conditional_v2.inprogress.pt") groups: dict[str, list[Trajectory]] = defaultdict(list) for trajectory in trajectories: groups[trajectory.evaluation].append(trajectory) primary = ( "v1_test", "v2_id", "v2_path_ood", "v2_parameter_ood", "v2_id+path_ood", "v2_id+parameter_ood", "v2_path_ood+parameter_ood", "v2_id+path_ood+parameter_ood", "hidden_frozen_test", "test_path_ood", "test_amplitude_ood", "test_long_horizon", "test_discretization", ) evaluations: dict[str, object] = {} for name in primary: if not groups[name]: continue evaluations[name] = { "transfer": evaluate(transfer, groups[name]), "scratch": evaluate(scratch, groups[name]) if groups[name][0].material == "hidden_three_memory_tabulated_hardening" else None, } # Aggregate strict holdouts gives a stable headline for the two known families. known_test = [x for x in trajectories if x.material != "hidden_three_memory_tabulated_hardening" and x.role == "test"] hidden_test = [x for x in trajectories if x.material == "hidden_three_memory_tabulated_hardening" and x.role == "test" and len(x.strain) == 241] evaluations["known_strict_test_all"] = {"transfer": evaluate(transfer, known_test)} evaluations["hidden_all_fixed_length_test"] = { "transfer": evaluate(transfer, hidden_test), "scratch": evaluate(scratch, hidden_test), } accounting = { "total": len(trajectories), "by_source": dict(Counter(x.source for x in trajectories)), "by_role": dict(Counter(x.role for x in trajectories)), "training": len(known_train) + len(hidden_train), "validation": len(known_validation) + len(hidden_validation), "test": sum(x.role == "test" for x in trajectories), "known_training": len(known_train), "hidden_training": len(hidden_train), "transition_counts": {name: len(data) for name, data in datasets.items()}, } metrics: dict[str, object] = { "name": "material-conditioned DENIM v2", "scope": "three synthetic material families; shared conditional closure with strict frozen holdouts", "parameter_count": sum(parameter.numel() for parameter in transfer.parameters()), "accounting": accounting, "training": { "known_family_pretraining": pretraining, "mixed_replay_transfer": joint_training, "hidden_only_scratch": scratch_training, }, "evaluation": evaluations, "descriptor_policy": { "known_families": "E, nu, initial yield plus declared hardening parameters and family indicator", "incomplete_family": "E, nu, initial yield and family indicator only; hidden hardening parameters remain zero", }, } ARTIFACT_DIR.mkdir(parents=True, exist_ok=True) torch.save( { "state_dict": transfer.state_dict(), "architecture": "ConditionalDENIM(channels=2, embedding=32, hidden=48)", "data_accounting": accounting, }, MODEL_DIR / "denim_conditional_v2.pt", ) torch.save( {"state_dict": pretrained.state_dict(), "stage": "known_family_pretraining"}, MODEL_DIR / "denim_conditional_pretrained.pt", ) torch.save( {"state_dict": scratch.state_dict(), "stage": "hidden_only_scratch"}, MODEL_DIR / "denim_conditional_scratch.pt", ) (ARTIFACT_DIR / "model_metrics.json").write_text( json.dumps(metrics, indent=2) + "\n", encoding="utf-8" ) print(json.dumps({"accounting": accounting, "evaluation": evaluations}, indent=2)) return metrics def main() -> None: parser = argparse.ArgumentParser() parser.add_argument("--pretrain-steps", type=int, default=1800) parser.add_argument("--joint-steps", type=int, default=1800) parser.add_argument("--scratch-steps", type=int, default=1800) arguments = parser.parse_args() run( pretrain_steps=arguments.pretrain_steps, joint_steps=arguments.joint_steps, scratch_steps=arguments.scratch_steps, ) if __name__ == "__main__": main()