Implement Phase 1: full data pipeline, model, training, and config support

- Data pipeline: loader (parquet→numpy), transforms (log, local-frame
  Rodrigues rotation, Normalizer), StepsDataset with event-ID-based split
- Model: SinusoidalEmbedding, ConditionEncoder, ResBlock, DenoisingMLP
- Schedule: cosine DDPM and conditional flow matching loss (Lipman 2022)
- Samplers: flow (Euler ODE), DDPM ancestral, DDIM deterministic
- Training loop: AdamW + cosine LR, grad clipping, best-val checkpoint
- Validation: per-dimension marginal summary (normalised space)
- CLI: TOML config support with CLI-overrides; hyperparam-encoded output
  directory; config.toml with git hash saved into each run's checkpoint dir
- 21 unit tests covering transforms, network, flow/DDPM losses, dataset splits

Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
This commit is contained in:
2026-06-17 10:48:03 +02:00
co-authored by Claude Sonnet 4.6
parent c3bf3abebf
commit 9277d79dff
16 changed files with 1693 additions and 10 deletions
+106 -1
View File
@@ -1 +1,106 @@
# SinusoidalEmbedding, ConditionEncoder, ResBlock, DenoisingMLP.
import math
import torch
import torch.nn as nn
class SinusoidalEmbedding(nn.Module):
def __init__(self, dim: int) -> None:
super().__init__()
assert dim % 2 == 0, "dim must be even"
half = dim // 2
freqs = torch.exp(
-math.log(10000) * torch.arange(half, dtype=torch.float32) / max(half - 1, 1)
)
self.register_buffer("freqs", freqs)
def forward(self, t: torch.Tensor) -> torch.Tensor:
t = t.reshape(-1, 1).float()
args = t * self.freqs.unsqueeze(0) # (B, half)
return torch.cat([args.sin(), args.cos()], dim=-1) # (B, dim)
class ConditionEncoder(nn.Module):
def __init__(
self,
pdg_vocab: int,
mat_vocab: int,
cont_dim: int = 9,
emb_dim: int = 16,
out_dim: int = 128,
) -> None:
super().__init__()
self.pdg_emb = nn.Embedding(pdg_vocab, emb_dim)
self.mat_emb = nn.Embedding(mat_vocab, emb_dim)
in_dim = cont_dim + 2 * emb_dim
self.mlp = nn.Sequential(
nn.Linear(in_dim, out_dim),
nn.SiLU(),
nn.Linear(out_dim, out_dim),
)
def forward(self, cond_cont: torch.Tensor, cond_cat: torch.Tensor) -> torch.Tensor:
pdg_e = self.pdg_emb(cond_cat[:, 0])
mat_e = self.mat_emb(cond_cat[:, 1])
x = torch.cat([cond_cont, pdg_e, mat_e], dim=-1)
return self.mlp(x)
class ResBlock(nn.Module):
def __init__(self, dim: int, cond_dim: int) -> None:
super().__init__()
self.norm = nn.LayerNorm(dim)
self.linear1 = nn.Linear(dim, dim)
self.cond_proj = nn.Linear(cond_dim, dim, bias=False)
self.act = nn.SiLU()
self.linear2 = nn.Linear(dim, dim)
def forward(self, x: torch.Tensor, cond: torch.Tensor) -> torch.Tensor:
h = self.norm(x)
h = self.linear1(h) + self.cond_proj(cond)
h = self.act(h)
h = self.linear2(h)
return x + h
class DenoisingMLP(nn.Module):
def __init__(
self,
pdg_vocab: int,
mat_vocab: int,
hidden_dim: int = 256,
n_blocks: int = 6,
emb_dim: int = 16,
time_dim: int = 64,
cond_out_dim: int = 128,
x_dim: int = 6,
) -> None:
super().__init__()
self.time_emb = SinusoidalEmbedding(time_dim)
self.cond_enc = ConditionEncoder(
pdg_vocab=pdg_vocab,
mat_vocab=mat_vocab,
emb_dim=emb_dim,
out_dim=cond_out_dim,
)
merged_cond_dim = time_dim + cond_out_dim
self.input_proj = nn.Linear(x_dim, hidden_dim)
self.blocks = nn.ModuleList([
ResBlock(hidden_dim, merged_cond_dim) for _ in range(n_blocks)
])
self.out_proj = nn.Linear(hidden_dim, x_dim)
def forward(
self,
x_t: torch.Tensor,
t: torch.Tensor,
cond_cont: torch.Tensor,
cond_cat: torch.Tensor,
) -> torch.Tensor:
t_emb = self.time_emb(t) # (B, time_dim)
c_emb = self.cond_enc(cond_cont, cond_cat) # (B, cond_out_dim)
cond = torch.cat([t_emb, c_emb], dim=-1) # (B, time_dim+cond_out_dim)
x = self.input_proj(x_t)
for block in self.blocks:
x = block(x, cond)
return self.out_proj(x)