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new data format

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This commit is contained in:
Filippo Olivo
2025-12-12 10:18:16 +01:00
parent 27c2aeb736
commit 732d48c360
3 changed files with 118 additions and 87 deletions
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128
ThermalSolver/autoregressive_module.py
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@@ -16,48 +16,79 @@ def import_class(class_path: str):
def _plot_mesh(pos_, y_, y_pred_, y_true_, batch, i, batch_idx):
for j in [0, 10, 20, 30]:
# print(pos_.shape, y_.shape, y_pred_.shape, y_true_.shape)
for j in [0]:
idx = (batch == j).nonzero(as_tuple=True)[0]
y = y_[idx].detach().cpu()
y_pred = y_pred_[idx].detach().cpu()
pos = pos_[idx].detach().cpu()
# print(pos.shape, y.shape, y_pred.shape)
y_true = y_true_[idx].detach().cpu()
y_true = torch.clamp(y_true, min=0)
folder = f"{j:02d}_images"
if os.path.exists(folder) is False:
os.makedirs(folder)
pos = pos.detach().cpu()
tria = Triangulation(pos[:, 0], pos[:, 1])
plt.figure(figsize=(24, 5))
plt.subplot(1, 4, 1)
plt.tricontourf(tria, y.squeeze().numpy(), levels=100)
plt.colorbar()
plt.title("Step t-1")
plt.subplot(1, 4, 2)
plt.tricontourf(tria, y_pred.squeeze().numpy(), levels=100)
plt.figure(figsize=(18, 6))
# plt.subplot(1, 4, 1)
# plt.tricontourf(tria, y.squeeze().numpy(), levels=100)
# plt.colorbar()
# plt.title("Step t-1")
# plt.tripcolor(tria, y_pred.squeeze().numpy()
# plt.savefig("test_scatter_step_before.png", dpi=72)
# x = z
plt.subplot(1, 3, 1)
# plt.tricontourf(tria, y_pred.squeeze().numpy(), levels=100)
plt.scatter(
pos[:, 0],
pos[:, 1],
c=y_pred.squeeze().numpy(),
s=20,
cmap="viridis",
)
plt.colorbar()
plt.title("Step t Predicted")
plt.subplot(1, 4, 3)
plt.tricontourf(tria, y_true.squeeze().numpy(), levels=100)
plt.subplot(1, 3, 2)
# plt.tricontourf(tria, y_true.squeeze().numpy(), levels=100)
plt.scatter(
pos[:, 0],
pos[:, 1],
c=y_true.squeeze().numpy(),
s=20,
cmap="viridis",
)
plt.colorbar()
plt.title("t True")
plt.subplot(1, 4, 4)
plt.tricontourf(tria, (y_true - y_pred).squeeze().numpy(), levels=100)
plt.subplot(1, 3, 3)
per_element_relative_error = torch.abs(y_pred - y_true) / torch.clamp(
torch.abs(y_true), min=1e-6
)
# plt.tricontourf(tria, per_element_relative_error.squeeze(), levels=100)
plt.scatter(
pos[:, 0],
pos[:, 1],
c=per_element_relative_error.squeeze().numpy(),
s=20,
cmap="viridis",
)
plt.colorbar()
plt.title("Error")
plt.title("Relative Error")
plt.suptitle("GNO", fontsize=16)
name = f"{folder}/{j:04d}_graph_iter_{i:04d}.png"
plt.savefig(name, dpi=72)
plt.close()
def _plot_losses(losses, batch_idx):
def _plot_losses(test_losses, batch_idx):
folder = f"{batch_idx:02d}_images"
plt.figure()
plt.plot(losses)
for i, losses in enumerate(test_losses):
plt.plot(losses)
if i == 3:
break
plt.yscale("log")
plt.xlabel("Iteration")
plt.ylabel("Loss")
plt.ylabel("Relative Error")
plt.title("Test Loss over Iterations")
plt.grid(True)
file_name = f"{folder}/test_loss.png"
@@ -80,6 +111,7 @@ class GraphSolver(LightningModule):
# print(f"Param: {param[0]}")
self.loss = loss if loss is not None else torch.nn.MSELoss()
self.unrolling_steps = unrolling_steps
self.test_losses = []
def _compute_loss(self, x, y):
return self.loss(x, y)
@@ -149,7 +181,7 @@ class GraphSolver(LightningModule):
self._log_loss(loss, batch, "train")
for i, layer in enumerate(self.model.layers):
self.log(
f"alpha_{i}",
f"{i:03d}_alpha",
layer.alpha,
prog_bar=True,
on_epoch=True,
@@ -205,10 +237,10 @@ class GraphSolver(LightningModule):
self._log_loss(loss, batch, "val")
return loss
def _check_convergence(self, y_pred, y_true, tol=1e-3):
l2_norm = torch.norm(y_pred - y_true, p=2)
y_true_norm = torch.norm(y_true, p=2)
rel_error = l2_norm / (y_true_norm + 1e-8)
def _check_convergence(self, y_new, y_old, tol=1e-3):
l2_norm = torch.norm(y_new, p=2) - torch.norm(y_old, p=2)
y_old_norm = torch.norm(y_old, p=2)
rel_error = l2_norm / (y_old_norm)
return rel_error.item() < tol
def test_step(self, batch: Batch, batch_idx):
@@ -219,7 +251,9 @@ class GraphSolver(LightningModule):
losses = []
all_losses = []
norms = []
for i in range(self.unrolling_steps):
sequence_length = y.size(1)
y = y[:, -1, :].unsqueeze(1)
for i in range(100):
out = self._compute_model_steps(
# torch.cat([x,pos], dim=-1),
x,
@@ -231,34 +265,38 @@ class GraphSolver(LightningModule):
conductivity,
)
norms.append(torch.norm(out - x, p=2).item())
converged = self._check_convergence(out, x)
if batch_idx == 0:
_plot_mesh(
batch.pos,
x,
out,
y[:, -1, :],
batch.batch,
i,
self.current_epoch,
)
x = out
loss = self.loss(out, y[:, i, :])
all_losses.append(loss.item())
loss = self.loss(out, y[:, -1, :])
relative_error = torch.norm(out - y[:, -1, :], p=2) / torch.norm(
y[:, -1, :], p=2
)
all_losses.append(relative_error.item())
losses.append(loss)
# if (
# batch_idx == 0
# and self.current_epoch % 10 == 0
# and self.current_epoch > 0
# ):
# _plot_mesh(
# batch.pos,
# x,
# out,
# y[:, i, :],
# batch.batch,
# i,
# self.current_epoch,
# )
if converged:
print(
f"Test step converged at iteration {i} for batch {batch_idx}"
)
break
loss = torch.stack(losses).mean()
# if (
# batch_idx == 0
# and self.current_epoch % 10 == 0
# and self.current_epoch > 0
# ):
_plot_losses(norms, self.current_epoch)
self.test_losses.append(all_losses)
self._log_loss(loss, batch, "test")
return loss
def on_test_end(self):
if len(self.test_losses) > 0:
_plot_losses(self.test_losses, batch_idx=0)
def configure_optimizers(self):
optimizer = torch.optim.AdamW(self.parameters(), lr=1e-3)
return optimizer

73
ThermalSolver/graph_datamodule_unsteady.py
View File

@@ -64,28 +64,6 @@ class GraphDataModule(LightningDataModule):
"test": geometry.select(range(train_len + valid_len, total_len)),
}
def _compute_boundary_mask(
self, bottom_ids, right_ids, top_ids, left_ids, temperature
):
left_ids = left_ids[~torch.isin(left_ids, bottom_ids)]
right_ids = right_ids[~torch.isin(right_ids, bottom_ids)]
left_ids = left_ids[~torch.isin(left_ids, top_ids)]
right_ids = right_ids[~torch.isin(right_ids, top_ids)]
bottom_bc = temperature[bottom_ids].median()
bottom_bc_mask = torch.ones(len(bottom_ids)) * bottom_bc
left_bc = temperature[left_ids].median()
left_bc_mask = torch.ones(len(left_ids)) * left_bc
right_bc = temperature[right_ids].median()
right_bc_mask = torch.ones(len(right_ids)) * right_bc
boundary_values = torch.cat(
[bottom_bc_mask, right_bc_mask, left_bc_mask], dim=0
)
boundary_mask = torch.cat([bottom_ids, right_ids, left_ids], dim=0)
return boundary_mask, boundary_values
def _build_dataset(
self,
snapshot: dict,
@@ -96,25 +74,22 @@ class GraphDataModule(LightningDataModule):
geometry["conductivity"], dtype=torch.float32
)
temperatures = (
torch.tensor(snapshot["temperatures"], dtype=torch.float32)[:40]
torch.tensor(snapshot["unsteady"], dtype=torch.float32)
if not test
else torch.tensor(snapshot["temperatures"], dtype=torch.float32)[
: self.unrolling_steps + 1
]
else torch.stack(
[
torch.tensor(snapshot["unsteady"], dtype=torch.float32)[
0, ...
],
torch.tensor(snapshot["steady"], dtype=torch.float32),
],
dim=0,
)
)
times = torch.tensor(snapshot["times"], dtype=torch.float32)
print(temperatures.shape)
pos = torch.tensor(geometry["points"], dtype=torch.float32)[:, :2]
bottom_ids = torch.tensor(
geometry["bottom_boundary_ids"], dtype=torch.long
)
top_ids = torch.tensor(geometry["top_boundary_ids"], dtype=torch.long)
left_ids = torch.tensor(geometry["left_boundary_ids"], dtype=torch.long)
right_ids = torch.tensor(
geometry["right_boundary_ids"], dtype=torch.long
)
if self.build_radial_graph:
raise NotImplementedError(
"Radial graph building not implemented yet."
@@ -125,17 +100,37 @@ class GraphDataModule(LightningDataModule):
).T
edge_index = to_undirected(edge_index, num_nodes=pos.size(0))
boundary_mask, boundary_values = self._compute_boundary_mask(
bottom_ids, right_ids, top_ids, left_ids, temperatures[0, :]
boundary_mask = torch.tensor(
geometry["constraints_mask"], dtype=torch.int64
)
boundary_values = torch.tensor(
geometry["constraints_values"], dtype=torch.float32
)
edge_attr = torch.norm(pos[edge_index[0]] - pos[edge_index[1]], dim=1)
if self.remove_boundary_edges:
boundary_idx = torch.unique(boundary_mask)
edge_index_mask = ~torch.isin(edge_index[1], boundary_idx)
edge_index = edge_index[:, edge_index_mask]
edge_attr = edge_attr[edge_index_mask]
n_data = temperatures.size(0) - self.unrolling_steps
n_data = max(temperatures.size(0) - self.unrolling_steps, 1)
data = []
if test:
data.append(
MeshData(
x=temperatures[0, :].unsqueeze(-1),
y=temperatures[1:2, :].unsqueeze(-1).permute(1, 0, 2),
c=conductivity.unsqueeze(-1),
edge_index=edge_index,
pos=pos,
edge_attr=edge_attr,
boundary_mask=boundary_mask,
boundary_values=boundary_values,
)
)
return data
for i in range(n_data):
x = temperatures[i, :].unsqueeze(-1)
y = (

4
ThermalSolver/model/diffusion_net.py
View File

@@ -33,14 +33,12 @@ class DiffusionLayer(MessagePassing):
@property
def alpha(self):
return torch.clamp(self.alpha_param, min=1e-5, max=1.0)
return torch.clamp(self.alpha_param, min=1e-7, max=1.0)
def forward(self, x, edge_index, edge_weight, conductivity):
edge_weight = edge_weight.unsqueeze(-1)
conductance = self.phys_encoder(edge_weight)
net_flux = self.propagate(edge_index, x=x, conductance=conductance)
# return (1-self.alpha) * x + self.alpha * net_flux
# return net_flux + x
return x + self.alpha * net_flux
def message(self, x_i, x_j, conductance):