diff --git a/pyproject.toml b/pyproject.toml index 6649a84..9644b4c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -13,6 +13,7 @@ dependencies = [ "jaxtyping>=0.2.38", "torch>=2.5.1", "setuptools>=78.1.0", + "einops>=0.8.1", ] [build-system] @@ -26,6 +27,7 @@ dev = [ "pytest>=8.3.4", "sphinx", "ruff", + "ipykernel>=6.30.1", ] [tool.ruff.lint] @@ -38,3 +40,6 @@ source = "vcs" version_scheme = "no-guess-dev" fallback_version = "0.0.0" local_scheme = "no-local-version" # see https://github.com/pypa/setuptools-scm/issues/455 + +[[tool.uv.index]] +url = "https://pypi.org/simple" diff --git a/src/e3tools/__init__.py b/src/e3tools/__init__.py index 4652fa3..7cdaf18 100644 --- a/src/e3tools/__init__.py +++ b/src/e3tools/__init__.py @@ -1,5 +1,12 @@ -from ._scatter import scatter +from ._scatter import scatter, scatter_softmax from ._radius import radius, radius_graph from ._pack_unpack import pack_irreps, unpack_irreps -__all__ = ["scatter", "radius", "radius_graph", "pack_irreps", "unpack_irreps"] +__all__ = [ + "pack_irreps", + "radius", + "radius_graph", + "scatter", + "scatter_softmax", + "unpack_irreps", +] diff --git a/src/e3tools/_scatter.py b/src/e3tools/_scatter.py index 7fcf20c..c4940a8 100644 --- a/src/e3tools/_scatter.py +++ b/src/e3tools/_scatter.py @@ -44,3 +44,20 @@ def scatter( f"{out.ndim=}, {index.ndim=} {out_shape=}, {in_shape=}, {dim=}" ) return torch.scatter_reduce(out, dim, index, src, reduce, include_self=False) + + +def scatter_softmax( + src: torch.Tensor, index: torch.Tensor, dim: int, dim_size: int | None = None +): + index = broadcast(index, src, dim) + + max = scatter(src, index, dim, dim_size, reduce="amax") + max = torch.gather(input=max, dim=dim, index=index) + + scores = (src - max).exp() + z = scatter(scores, index, dim, dim_size, reduce="sum") + z = torch.gather(input=z, dim=dim, index=index) + + scores = scores / z + + return scores diff --git a/src/e3tools/nn/_transformer.py b/src/e3tools/nn/_transformer.py index 8ded6a8..08a251b 100644 --- a/src/e3tools/nn/_transformer.py +++ b/src/e3tools/nn/_transformer.py @@ -5,7 +5,7 @@ import e3nn.o3 from torch import nn -from e3tools import scatter +from e3tools import scatter, scatter_softmax from ._conv import Conv from ._interaction import LinearSelfInteraction @@ -124,16 +124,13 @@ def forward(self, node_attr, edge_index, edge_attr, edge_sh): v = self.h_v.apply_per_edge(node_attr[src], edge_attr, edge_sh) # compute softmax - exp = self.dot(q[dst], k).exp() - z = scatter(exp, dst, dim=0, dim_size=N, reduce="mean") - alpha = exp / z[dst] + alpha = self.dot(q[dst], k) + alpha = scatter_softmax(alpha, dst, dim=0, dim_size=N) - attn = alpha.relu().sqrt() - - out = scatter(attn * v, dst, dim=0, dim_size=N, reduce="sum") + out = scatter(alpha * v, dst, dim=0, dim_size=N, reduce="sum") if self.return_attention: - return out, attn + return out, alpha else: return out @@ -252,20 +249,15 @@ def forward(self, node_attr, edge_index, edge_attr, edge_sh): k = k.view(E, self.num_heads, -1) v = v.view(E, self.num_heads, -1) - # compute softmax - exp = self.dot(q[dst], k).exp() - z = scatter(exp, dst, dim=0, dim_size=N, reduce="mean") - alpha = exp / z[dst] - - attn = alpha.relu().sqrt() - - out = scatter(attn * v, dst, dim=0, dim_size=N, reduce="sum").view(N, -1) + alpha = self.dot(q[dst], k) + alpha = scatter_softmax(alpha, dst, dim=0, dim_size=N) + out = scatter(alpha * v, dst, dim=0, dim_size=N, reduce="sum").view(N, -1) # use linear layer to transform back into original irreps out = self.lin_out(out) if self.return_attention: - return out, attn + return out, alpha else: return out diff --git a/tests/test_equivariance.py b/tests/test_equivariance.py index 58762bf..cdf597b 100644 --- a/tests/test_equivariance.py +++ b/tests/test_equivariance.py @@ -4,6 +4,7 @@ import pytest import torch import e3nn + from e3tools.nn import ( Attention, Conv, diff --git a/tests/test_scatter.py b/tests/test_scatter.py new file mode 100644 index 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