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All models share the signature ``forward(static, x) -> dict(pred=(B,T,F))``
where ``pred`` is in the *normalised* target space defined by data.Normalizer.
Implemented:
* MLP - point-wise baseline (no history)
* GRU / LSTM - recurrent baselines
* Transformer- causal encoder baseline
* Mamba - selective state-space (S6) backbone
* Mamba2 - SSD-style multi-head gated SSM backbone
* PIMamba - Mamba + static conditioning + micro->macro coupling
"""
from __future__ import annotations
import math
from typing import Optional
import torch
import torch.nn as nn
import torch.nn.functional as F
# ---------------------------------------------------------------------------
# selective scan (chunked, numerically stable, pure PyTorch)
# ---------------------------------------------------------------------------
def selective_scan(u, delta, A, B, C, D=None, chunk: int = 8):
"""Linear time-invariant-in-A selective scan.
u : (b, T, d)
delta : (b, T, d)
A : (d, n) negative real
B, C : (b, T, n)
returns (b, T, d)
"""
b, T, d = u.shape
if A.dim() == 2:
A = A.unsqueeze(0).unsqueeze(0) # (1,1,d,n)
elif A.dim() == 3:
A = A.unsqueeze(1) # (B,1,d,n)
n = A.shape[-1]
dt = delta.clamp(1e-4, 0.2)
dev = u.device
h = torch.zeros(b, d, n, device=dev, dtype=u.dtype)
pad = (chunk - T % chunk) % chunk
if pad:
u = F.pad(u, (0, 0, 0, pad))
dt = F.pad(dt, (0, 0, 0, pad))
B = F.pad(B, (0, 0, 0, pad))
C = F.pad(C, (0, 0, 0, pad))
outs = []
Tp = u.shape[1]
for s in range(0, Tp, chunk):
uc = u[:, s:s + chunk]
dtc = dt[:, s:s + chunk]
Bc = B[:, s:s + chunk]
Cc = C[:, s:s + chunk]
a = torch.exp(dtc.unsqueeze(-1) * A) # (b,c,d,n)
bu = (dtc * uc).unsqueeze(-1) * Bc.unsqueeze(2) # (b,c,d,n)
P = torch.cumprod(a, dim=1)
hloc = P * torch.cumsum(bu / P.clamp_min(1e-20), dim=1)
hc = hloc + P * h.unsqueeze(1)
h = hc[:, -1]
y = (hc * Cc.unsqueeze(2)).sum(-1)
outs.append(y)
y = torch.cat(outs, dim=1)[:, :T]
if D is not None:
y = y + D.unsqueeze(0).unsqueeze(0) * u[:, :T]
return y
class RMSNorm(nn.Module):
def __init__(self, d, eps=1e-5):
super().__init__()
self.w = nn.Parameter(torch.ones(d))
self.eps = eps
def forward(self, x):
return self.w * x * torch.rsqrt(x.pow(2).mean(-1, keepdim=True) + self.eps)
class MambaBlock(nn.Module):
def __init__(self, d_model, d_state=16, expand=2, d_conv=4, chunk=32):
super().__init__()
self.d_inner = int(expand * d_model)
self.d_state = d_state
self.chunk = chunk
self.norm = RMSNorm(d_model)
self.in_proj = nn.Linear(d_model, 2 * self.d_inner, bias=False)
self.conv = nn.Conv1d(self.d_inner, self.d_inner, d_conv,
groups=self.d_inner, padding=d_conv - 1)
self.x_proj = nn.Linear(self.d_inner, 2 * d_state + 1, bias=False)
self.dt_proj = nn.Linear(1, self.d_inner, bias=True)
A = torch.empty(self.d_inner, d_state)
nn.init.uniform_(A, 0.5, 8.0) # positive magnitude
self.A_log = nn.Parameter(torch.log(A))
self.D = nn.Parameter(torch.ones(self.d_inner))
self.out_proj = nn.Linear(self.d_inner, d_model, bias=False)
with torch.no_grad():
self.dt_proj.bias.uniform_(math.log(0.001), math.log(0.05))
def forward(self, x):
b, T, _ = x.shape
h = self.norm(x)
xz = self.in_proj(h)
xin, z = xz.chunk(2, dim=-1)
xin = self.conv(xin.transpose(1, 2))[:, :, :T].transpose(1, 2)
xin = F.silu(xin)
proj = self.x_proj(xin)
dt, Bc, Cc = torch.split(proj, [1, self.d_state, self.d_state], dim=-1)
dt = F.softplus(self.dt_proj(dt))
A = -torch.exp(self.A_log)
y = selective_scan(xin, dt, A, Bc, Cc, self.D, chunk=self.chunk)
y = y * F.silu(z)
return x + self.out_proj(y)
class Mamba2Block(nn.Module):
"""Simplified SSD-style block: multi-head scalar decay + shared B/C groups."""
def __init__(self, d_model, nheads=4, d_state=64, expand=1, d_conv=4,
n_groups=1, chunk=32):
super().__init__()
assert d_model % nheads == 0
self.d_model = d_model
self.nheads = nheads
self.headdim = d_model // nheads
self.d_state = d_state
self.n_groups = n_groups
self.chunk = chunk
self.norm = RMSNorm(d_model)
self.in_proj = nn.Linear(d_model, 2 * d_model + 2 * d_state * n_groups + nheads,
bias=False)
self.conv = nn.Conv1d(d_model, d_model, d_conv, groups=d_model,
padding=d_conv - 1)
self.A_log = nn.Parameter(torch.log(torch.empty(nheads).uniform_(0.5, 8.0)))
self.D = nn.Parameter(torch.ones(nheads))
self.dt_bias = nn.Parameter(torch.empty(nheads).uniform_(-4.0, -2.0))
self.norm_g = RMSNorm(d_model)
self.out_proj = nn.Linear(d_model, d_model, bias=False)
def forward(self, x):
b, T, _ = x.shape
h = self.norm(x)
nh, hd, ng, ds = self.nheads, self.headdim, self.n_groups, self.d_state
split = [self.d_model, self.d_model, ng * ds, ng * ds, nh]
xin, z, Bc, Cc, dt = torch.split(self.in_proj(h), split, dim=-1)
xin = self.conv(xin.transpose(1, 2))[:, :, :T].transpose(1, 2)
xin = F.silu(xin).view(b, T, nh, hd)
dt = F.softplus(dt + self.dt_bias).view(b, T, nh) # (b,T,nh)
Bc = Bc.view(b, T, ng, ds)
Cc = Cc.view(b, T, ng, ds)
if ng != nh:
rep = nh // ng
Bc = Bc.repeat_interleave(rep, dim=2)
Cc = Cc.repeat_interleave(rep, dim=2)
# fold heads into batch, state dim = 1 -> reuse scalar scan
xh = xin.permute(0, 2, 1, 3).reshape(b * nh, T, hd)
dth = dt.permute(0, 2, 1).reshape(b * nh, T, 1).expand(-1, -1, hd)
Bh = Bc.permute(0, 2, 1, 3).reshape(b * nh, T, ds)
Ch = Cc.permute(0, 2, 1, 3).reshape(b * nh, T, ds)
A = ((-torch.exp(self.A_log)).view(1, nh, 1, 1)
.expand(b, nh, hd, 1).reshape(b * nh, 1, hd, 1))
y = selective_scan(xh, dth, A, Bh, Ch, None, chunk=self.chunk)
y = y + xh * self.D.view(1, nh, 1, 1).expand(b, nh, hd, 1).reshape(b * nh, 1, hd)
y = y.view(b, nh, T, hd).permute(0, 2, 1, 3).reshape(b, T, self.d_model)
y = self.norm_g(y) * F.silu(z)
return x + self.out_proj(y)
class FiLM(nn.Module):
def __init__(self, cond_dim, d_model):
super().__init__()
self.to_scale = nn.Linear(cond_dim, d_model)
self.to_shift = nn.Linear(cond_dim, d_model)
def forward(self, h, cond):
s = 1.0 + self.to_scale(cond).unsqueeze(1)
b = self.to_shift(cond).unsqueeze(1)
return h * s + b
# ---------------------------------------------------------------------------
# full models
# ---------------------------------------------------------------------------
class SequenceModel(nn.Module):
"""Common wrapper: static encoder + backbone + multi-task heads."""
def __init__(self, n_static, n_out, d_model=64, n_layers=2, dropout=0.1,
n_phase=4, n_rho=7, coupling=True, **kwargs):
super().__init__()
self.n_phase, self.n_rho = n_phase, n_rho
self.n_micro = n_phase + n_rho + 1
self.static_enc = nn.Sequential(
nn.Linear(n_static, d_model), nn.GELU(),
nn.Dropout(dropout), nn.Linear(d_model, d_model))
self.cond_dim = d_model
self.drop = nn.Dropout(dropout)
self.coupling = coupling
# ---- independent output head per physical variable (step 2 要求) ----
self.phase_head = nn.Linear(d_model, n_phase)
mk = lambda: nn.Sequential(nn.Linear(d_model, max(8, d_model // 2)),
nn.GELU(),
nn.Linear(max(8, d_model // 2), 1))
self.rho_heads = nn.ModuleList([mk() for _ in range(n_rho)])
self.twin_head = mk()
stress_in = 2 * d_model if coupling else d_model
self.stress_head = nn.Sequential(
nn.Linear(stress_in, d_model), nn.GELU(), nn.Linear(d_model, 1))
self.micro_proj = nn.Linear(self.n_micro, d_model) if coupling else None
assert n_out == 1 + self.n_micro, (n_out, self.n_micro)
def head(self, h, static):
phase = torch.softmax(self.phase_head(h), dim=-1)
rho = torch.cat([F.softplus(mi(h)) for mi in self.rho_heads], dim=-1)
twin = F.softplus(self.twin_head(h))
micro_p = torch.cat([phase, rho, twin], dim=-1)
if self.coupling:
hs = torch.cat([h, self.micro_proj(micro_p)], dim=-1)
else:
hs = h
sigma = self.stress_head(hs)
return torch.cat([sigma, micro_p], dim=-1), micro_p
class MLPModel(SequenceModel):
def __init__(self, n_static, n_out, seq_dim=5, d_model=128, **kw):
super().__init__(n_static, n_out, d_model=d_model, **kw)
self.inp = nn.Sequential(nn.Linear(seq_dim + n_static, d_model), nn.GELU(),
nn.Linear(d_model, d_model), nn.GELU())
def forward(self, static, x):
b, T, _ = x.shape
z = torch.cat([x, static.unsqueeze(1).expand(-1, T, -1)], dim=-1)
h = self.inp(z)
pred, micro = self.head(h, static)
return {"pred": pred, "micro": micro, "h": h}
class RNNModel(SequenceModel):
def __init__(self, n_static, n_out, seq_dim=5, d_model=64, n_layers=2,
rnn="gru", **kw):
super().__init__(n_static, n_out, d_model=d_model, **kw)
self.inp = nn.Linear(seq_dim, d_model)
cls = nn.GRU if rnn == "gru" else nn.LSTM
self.rnn = cls(d_model, d_model, num_layers=n_layers, batch_first=True,
dropout=0.1 if n_layers > 1 else 0.0)
self.film = FiLM(d_model, d_model)
def forward(self, static, x):
cond = self.static_enc(static)
h = self.inp(x)
h, _ = self.rnn(h)
h = self.film(h, cond)
pred, micro = self.head(h, static)
return {"pred": pred, "micro": micro, "h": h}
class TransformerModel(SequenceModel):
def __init__(self, n_static, n_out, seq_dim=5, d_model=64, n_layers=2,
n_heads=4, **kw):
super().__init__(n_static, n_out, d_model=d_model, **kw)
self.inp = nn.Linear(seq_dim, d_model)
self.pos = nn.Parameter(torch.randn(1, 512, d_model) * 0.02)
layer = nn.TransformerEncoderLayer(d_model, n_heads, 4 * d_model,
dropout=0.1, batch_first=True,
norm_first=True, activation="gelu")
self.enc = nn.TransformerEncoder(layer, n_layers, enable_nested_tensor=False)
self.film = FiLM(d_model, d_model)
self.register_buffer("mask", torch.triu(torch.ones(512, 512), diagonal=1).bool())
def forward(self, static, x):
b, T, _ = x.shape
cond = self.static_enc(static)
h = self.inp(x) + self.pos[:, :T]
h = self.enc(h, mask=self.mask[:T, :T])
h = self.film(h, cond)
pred, micro = self.head(h, static)
return {"pred": pred, "micro": micro, "h": h}
class MambaModel(SequenceModel):
def __init__(self, n_static, n_out, seq_dim=5, d_model=64, n_layers=2,
d_state=16, expand=2, **kw):
super().__init__(n_static, n_out, d_model=d_model, **kw)
self.inp = nn.Linear(seq_dim, d_model)
self.blocks = nn.ModuleList([MambaBlock(d_model, d_state, expand)
for _ in range(n_layers)])
self.norm = RMSNorm(d_model)
self.cond_proj = nn.Linear(d_model, d_model)
def forward(self, static, x):
cond = self.static_enc(static)
h = self.inp(x) + cond.unsqueeze(1)
for blk in self.blocks:
h = blk(h)
h = self.norm(h)
pred, micro = self.head(h, static)
return {"pred": pred, "micro": micro, "h": h}
class Mamba2Model(SequenceModel):
def __init__(self, n_static, n_out, seq_dim=5, d_model=64, n_layers=2,
nheads=4, d_state=64, **kw):
super().__init__(n_static, n_out, d_model=d_model, **kw)
self.inp = nn.Linear(seq_dim, d_model)
self.blocks = nn.ModuleList([Mamba2Block(d_model, nheads=nheads,
d_state=d_state)
for _ in range(n_layers)])
self.norm = RMSNorm(d_model)
def forward(self, static, x):
cond = self.static_enc(static)
h = self.inp(x) + cond.unsqueeze(1)
for blk in self.blocks:
h = blk(h)
h = self.norm(h)
pred, micro = self.head(h, static)
return {"pred": pred, "micro": micro, "h": h}
class PIMamba(SequenceModel):
"""Physics-informed Mamba: FiLM conditioning + micro -> macro coupling."""
def __init__(self, n_static, n_out, seq_dim=5, d_model=64, n_layers=2,
d_state=16, expand=2, coupling=True, **kw):
super().__init__(n_static, n_out, d_model=d_model, coupling=coupling, **kw)
self.inp = nn.Linear(seq_dim, d_model)
self.blocks = nn.ModuleList([MambaBlock(d_model, d_state, expand)
for _ in range(n_layers)])
self.films = nn.ModuleList([FiLM(d_model, d_model) for _ in range(n_layers)])
self.norm = RMSNorm(d_model)
def forward(self, static, x):
cond = self.static_enc(static)
h = self.inp(x) + cond.unsqueeze(1)
for blk, film in zip(self.blocks, self.films):
h = film(blk(h), cond)
h = self.norm(h)
pred, micro = self.head(h, static)
return {"pred": pred, "micro": micro, "h": h}
class PIMambaV2(SequenceModel):
"""PI-Mamba v2: Mamba-2 backbone + *Taylor-form* micro->macro coupling.
The stress head reads ``[h, W z_micro, W2 phi(z_micro)]`` where ``phi``
contains ``sqrt(rho)`` and ``rho * twin`` terms. In physical units the
Taylor relation is ``sigma = sigma_0 + M alpha G b sqrt(rho)``; here the
model works in normalised units, so the square-root and the pair product
give it the correct *functional form* while the affine map absorbs units.
"""
def __init__(self, n_static, n_out, seq_dim=5, d_model=64, n_layers=2,
d_state=16, nheads=4, coupling=True, **kw):
# build the shared heads first (no coupling), then install the
# Taylor-form coupling and its own stress head
SequenceModel.__init__(self, n_static, n_out, d_model=d_model,
coupling=False, **kw)
self.inp = nn.Linear(seq_dim, d_model)
self.blocks = nn.ModuleList([Mamba2Block(d_model, nheads, d_state)
for _ in range(n_layers)])
self.films = nn.ModuleList([FiLM(d_model, d_model) for _ in range(n_layers)])
self.norm = RMSNorm(d_model)
if coupling:
n_lin = 2 * d_model
self.micro_proj = nn.Linear(self.n_micro, d_model)
self.micro_nl = nn.Linear(self.n_rho + 2, d_model) # sqrt(dens) + rho*twin
self.stress_head = nn.Sequential(
nn.Linear(n_lin + d_model, d_model), nn.GELU(), nn.Linear(d_model, 1))
self.coupling = True
else:
self.micro_proj = None
self.micro_nl = None
self.stress_head = nn.Sequential(
nn.Linear(d_model, d_model), nn.GELU(), nn.Linear(d_model, 1))
self.coupling = False
def head(self, h, static):
phase = torch.softmax(self.phase_head(h), dim=-1)
rho = torch.cat([F.softplus(mi(h)) for mi in self.rho_heads], dim=-1)
twin = F.softplus(self.twin_head(h))
micro_p = torch.cat([phase, rho, twin], dim=-1)
if self.coupling:
dens = torch.cat([rho, twin], dim=-1) # (b,T,n_rho+1)
nl = torch.cat([torch.sqrt(dens + 1e-6), dens[..., :1] * dens[..., -1:]], dim=-1)
hs = torch.cat([h, self.micro_proj(micro_p), self.micro_nl(nl)], dim=-1)
else:
hs = h
sigma = self.stress_head(hs)
return torch.cat([sigma, micro_p], dim=-1), micro_p
def forward(self, static, x):
cond = self.static_enc(static)
h = self.inp(x) + cond.unsqueeze(1)
for blk, film in zip(self.blocks, self.films):
h = film(blk(h), cond)
h = self.norm(h)
pred, micro = self.head(h, static)
return {"pred": pred, "micro": micro, "h": h}
def build_model(name: str, n_static: int, n_out: int, **kw) -> SequenceModel:
name = name.lower()
table = {"mlp": MLPModel, "gru": RNNModel, "lstm": RNNModel,
"transformer": TransformerModel, "mamba": MambaModel,
"mamba2": Mamba2Model, "pimamba": PIMamba, "pimamba2": PIMambaV2}
# next-generation backbones (2024-2026) live in models_next.py to keep the
# import graph acyclic and this file readable.
from . import models_next as NX
table.update({"llama": NX.LLaMAModel, "xlstm": NX.xLSTMModel,
"gdn": NX.GatedDeltaModel, "hymba": NX.HybridModel,
"koopman": NX.KoopmanModel, "node": NX.NODEModel,
"rssm": NX.RSSMModel, "flow": NX.FlowModel})
if name not in table:
raise ValueError(f"unknown model {name}")
if name == "lstm":
kw["rnn"] = "lstm"
return table[name](n_static, n_out, **kw) |