TurboPairFormer

TurboPairFormer provides high-performance, autograd-supported GPU kernels for Triangle Attention and Triangle Multiplicative Update (TriMul), engineered specifically for training large-scale protein folding models.

Developed collaboratively by researchers from Stevens Institute of Technology, Lambda, and OpenFold.

Requirements

• GPU: NVIDIA Hopper architecture (sm_90a, H100 and H200 supported in v0.1.2)
• Environment: Linux x86-64 (glibc ≥ 2.28), Python 3.14, PyTorch 2.10.0 with CUDA Runtime 12.8
• No CUDA Toolkit Required: Pre-compiled AOT wheels include the kernel binaries.

Installation

conda create -n turbopairformer python=3.14 pip -y
conda activate turbopairformer

export PATH="$CONDA_PREFIX/bin:$PATH"
hash -r

pip install turbopairformer

Versions

• 0.1.2: supports NVIDIA H100 and H200, with open-source CUDA kernels and pre-compiled AOT binaries.

Earlier releases remain available on PyPI:

• 0.1.1: updated kernels, functional TriMul, and offline CLI documentation.
• 0.1.0: initial release.

Install a specific version:

pip install turbopairformer==0.1.2
pip install turbopairformer==0.1.1
pip install turbopairformer==0.1.0

Offline CLI Documentation

TurboPairFormer includes built-in offline API documentation. It requires no PyTorch import, GPU, compiler, or network connection:

# Explore the two operator contracts
turbopairformer --help
python -m turbopairformer --help
turbopairformer api turbo_attention
turbopairformer api turbo_trimul

# View both operator references
turbopairformer api --all

Quick Start

Triangle Attention

turbo_attention accelerates the triangle attention mechanism with native autograd support for Q, K, V, and pair bias.

import torch
from turbopairformer import turbo_attention

# Inputs layout: [*B, O, H, N, D]
# Constraints: 1 <= D <= 64; Q is unscaled (kernel applies 1/sqrt(D) internally)
options = dict(device="cuda", dtype=torch.bfloat16, requires_grad=True)
q, k, v = [torch.randn(1, 128, 4, 128, 32, **options) for _ in range(3)]

# pair_bias is required: [*B, 1, H, N, N] (pass zeros if your architecture has no bias)
pair_bias = torch.randn(1, 1, 4, 128, 128, **options)

output = turbo_attention(q, k, v, pair_bias=pair_bias)
output.float().square().mean().backward()

# Returned layout swaps sequence and head dimensions: [*B, O, N, H, D]
print(output.shape)  # torch.Size([1, 128, 128, 4, 32])

Masking Note: res_mask must be an additive floating mask ([*B, O, 1, 1, N]), where 0.0 keeps keys and -inf masks them out. Do not pass boolean masks.

Triangle Multiplicative Update (TriMul)

turbo_trimul uses optimized Hopper kernels for normalization, projection, and triangle multiplicative updates.

import torch
from turbopairformer import turbo_trimul

# Input z: [*B, N, N, C] where N > 100 and C in {32, 64, 96, 128}
z = torch.randn(
    1, 128, 128, 128,
    device="cuda", dtype=torch.bfloat16, requires_grad=True,
)

# direction accepts "outgoing" (default) or "incoming"
output = turbo_trimul(z, direction="outgoing")
output.float().square().mean().backward()

print(output.shape)  # torch.Size([1, 128, 128, 128])

Training vs. Sanity Check: When called without weights as shown above, projection and gate matrices are sampled per call; normalization weights and biases default to ones and zeros. These temporary parameters do not require gradients. For actual training, explicitly supply your persistent module weights (norm_in_weight, p_in_weight, etc.).

Project Team

• Yide Ran ¹
• Chelsea Lowman ²
• Jan Domanski ³
• David Hartmann ²
• Jenke Scheen ³
• Jennifer Wei ³
• Chuan Li ²
• Jianwen Xie ² ⁺
• Zhaozhuo Xu ¹ ⁺

Affiliations

• ¹ Stevens Institute of Technology
• ² Lambda
• ³ OpenFold
• ⁺ Equal advising

License

Apache-2.0