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Shared Weight Problem Configuration Bugfix + UVW Benchmark Relocation #108

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vbharadwaj-bk merged 3 commits into from
May 31, 2025
Merged

Shared Weight Problem Configuration Bugfix + UVW Benchmark Relocation #108

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caa9414
Encapsulated the lists in the problem dictionary.
vbharadwaj-bk May 31, 2025
9a4de79
Renamed benchmark_problems.py -> prblems.py, removed standalone uvw b…
vbharadwaj-bk May 31, 2025
0690c97
Linted.
vbharadwaj-bk May 31, 2025
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141 changes: 0 additions & 141 deletions openequivariance/benchmark/benchmark_configs.py
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75 changes: 0 additions & 75 deletions openequivariance/benchmark/benchmark_routines/paper_benchmark_uvw.py
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151 changes: 151 additions & 0 deletions openequivariance/benchmark/problems.py
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from openequivariance.benchmark.tpp_creation_utils import (
FullyConnectedTPProblem as FCTPP,
)
from openequivariance.benchmark.tpp_creation_utils import ChannelwiseTPP as CTPP

# source: https://github.com/e3nn/e3nn/blob/main/examples/tetris.py
# running tetris will output the layers. I've only extracted the fully connected layers here.
_e3nn_torch_tetris = [
# 0th Layer
FCTPP("1x0e", "1x0e", "150x0e + 50x1o + 50x2e"), # sc
FCTPP("1x0e", "1x0e", "1x0e"), # lin1
FCTPP("1x0e + 1x1o + 1x2e", "1x0e", "150x0e + 50x1o + 50x2e"), # lin2
FCTPP("1x0e + 1x1o + 1x2e", "1x0e", "1x0e"), # alpha
# 1st Layer
FCTPP(
"50x0e + 50x1o + 50x2e", "1x0e", "250x0e + 50x1o + 50x1e + 50x2o + 50x2e"
), # sc
FCTPP("50x0e + 50x1o + 50x2e", "1x0e", "50x0e + 50x1o + 50x2e"), # lin1
# FCTPP("50x0e + 50x1o + 50x2e", "1x0e + 1x1o + 1x2e", "150x0e + 200x1o + 100x1e + 100x2o + 200x2e"), #tp
FCTPP(
"150x0e + 200x1o + 100x1e + 100x2o + 200x2e",
"1x0e",
"250x0e + 50x1o + 50x1e + 50x2o + 50x2e",
), # lin2
FCTPP("150x0e + 200x1o + 100x1e + 100x2o + 200x2e", "1x0e", "1x0e"), # alpha
# 2nd Layer
FCTPP(
"50x0e + 50x1o + 50x1e + 50x2o + 50x2e",
"1x0e",
"50x0o + 250x0e + 50x1o + 50x1e + 50x2o + 50x2e",
), # sc
FCTPP(
"50x0e + 50x1o + 50x1e + 50x2o + 50x2e",
"1x0e",
"50x0e + 50x1o + 50x1e + 50x2o + 50x2e",
), # lin1
FCTPP(
"100x0o + 150x0e + 300x1o + 250x1e + 250x2o + 300x2e",
"1x0e",
"50x0o + 250x0e + 50x1o + 50x1e + 50x2o + 50x2e",
), # lin2
FCTPP(
"100x0o + 150x0e + 300x1o + 250x1e + 250x2o + 300x2e", "1x0e", "1x0e"
), # alpha
# 3rd Layer
FCTPP("50x0o + 50x0e + 50x1o + 50x1e + 50x2o + 50x2e", "1x0e", "1x0o + 6x0e"), # sc
FCTPP(
"50x0o + 50x0e + 50x1o + 50x1e + 50x2o + 50x2e",
"1x0e",
"50x0o + 50x0e + 50x1o + 50x1e + 50x2o + 50x2e",
), # lin1
FCTPP("150x0o + 150x0e", "1x0e", "1x0o + 6x0e"), # lin2
FCTPP("150x0o + 150x0e", "1x0e", "1x0e"), # alpha
]


def e3nn_torch_tetris_poly_problems():
# source: https://github.com/e3nn/e3nn/blob/f95297952303347a8a3cfe971efe449c710c43b2/examples/tetris_polynomial.py#L66-L68
return [
FCTPP(
"1x0e + 1x1o + 1x2e + 1x3o",
"1x0e + 1x1o + 1x2e + 1x3o",
"64x0e + 24x1e + 24x1o + 16x2e + 16x2o",
label="tetris-poly-1",
), # tp1
FCTPP(
"64x0e + 24x1e + 24x1o + 16x2e + 16x2o",
"1x0e + 1x1o + 1x2e",
"0o + 6x0e",
label="tetris-poly-2",
), # tp2
]


# https://github.com/gcorso/DiffDock/blob/b4704d94de74d8cb2acbe7ec84ad234c09e78009/models/tensor_layers.py#L299
# specific irreps come from Vivek's communication with DiffDock team
def diffdock_problems():
return [
FCTPP(
"10x1o + 10x1e + 48x0e + 48x0o",
"1x0e + 1x1o",
"10x1o + 10x1e + 48x0e + 48x0o",
shared_weights=False,
label="DiffDock-L=1",
),
FCTPP(
"10x1o + 10x1e + 48x0e + 48x0o",
"1x0e + 1x1o + 1x2e",
"10x1o + 10x1e + 48x0e + 48x0o",
shared_weights=False,
label="DiffDock-L=2",
),
]


def mace_problems():
return [
CTPP(*config)
for config in [
(
"128x0e+128x1o+128x2e",
"1x0e+1x1o+1x2e+1x3o",
"128x0e+128x1o+128x2e+128x3o",
"mace-large",
),
(
"128x0e+128x1o",
"1x0e+1x1o+1x2e+1x3o",
"128x0e+128x1o+128x2e",
"mace-medium",
),
]
]


def nequip_problems():
return [
CTPP(*config)
for config in [
(
"32x0o + 32x0e + 32x1o + 32x1e + 32x2o + 32x2e",
"0e + 1o + 2e",
"32x0o + 32x0e + 32x1o + 32x1e + 32x2o + 32x2e",
"nequip-lips",
),
(
"64x0o + 64x0e + 64x1o + 64x1e",
"0e + 1o",
"64x0o + 64x0e + 64x1o + 64x1e",
"nequip-revmd17-aspirin",
),
(
"64x0o + 64x0e + 64x1o + 64x1e + 64x2o + 64x2e",
"0e + 1o + 2e",
"64x0o + 64x0e + 64x1o + 64x1e + 64x2o + 64x2e",
"nequip-revmd17-toluene",
),
(
"64x0o + 64x0e + 64x1o + 64x1e + 64x2o + 64x2e + 64x3o + 64x3e",
"0e + 1o + 2e + 3o",
"64x0o + 64x0e + 64x1o + 64x1e + 64x2o + 64x2e + 64x3o + 64x3e",
"nequip-revmd17-benzene",
),
(
"32x0o + 32x0e + 32x1o + 32x1e",
"0e + 1o",
"32x0o + 32x0e + 32x1o + 32x1e",
"nequip-water",
),
]
]
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