diffdock / esm /esm /rotary_embedding.py
Simon Duerr
fix req, add esm
39fd018
# Copyright (c) Facebook, Inc. and its affiliates.
#
# This source code is licensed under the MIT license found in the
# LICENSE file in the root directory of this source tree.
from typing import Tuple
import torch
def rotate_half(x):
x1, x2 = x.chunk(2, dim=-1)
return torch.cat((-x2, x1), dim=-1)
def apply_rotary_pos_emb(x, cos, sin):
cos = cos[:, : x.shape[-2], :]
sin = sin[:, : x.shape[-2], :]
return (x * cos) + (rotate_half(x) * sin)
class RotaryEmbedding(torch.nn.Module):
"""
The rotary position embeddings from RoFormer_ (Su et. al).
A crucial insight from the method is that the query and keys are
transformed by rotation matrices which depend on the relative positions.
Other implementations are available in the Rotary Transformer repo_ and in
GPT-NeoX_, GPT-NeoX was an inspiration
.. _RoFormer: https://arxiv.org/abs/2104.09864
.. _repo: https://github.com/ZhuiyiTechnology/roformer
.. _GPT-NeoX: https://github.com/EleutherAI/gpt-neox
.. warning: Please note that this embedding is not registered on purpose, as it is transformative
(it does not create the embedding dimension) and will likely be picked up (imported) on a ad-hoc basis
"""
def __init__(self, dim: int, *_, **__):
super().__init__()
# Generate and save the inverse frequency buffer (non trainable)
inv_freq = 1.0 / (10000 ** (torch.arange(0, dim, 2).float() / dim))
self.register_buffer("inv_freq", inv_freq)
self._seq_len_cached = None
self._cos_cached = None
self._sin_cached = None
def _update_cos_sin_tables(self, x, seq_dimension=1):
seq_len = x.shape[seq_dimension]
# Reset the tables if the sequence length has changed,
# or if we're on a new device (possibly due to tracing for instance)
if seq_len != self._seq_len_cached or self._cos_cached.device != x.device:
self._seq_len_cached = seq_len
t = torch.arange(x.shape[seq_dimension], device=x.device).type_as(self.inv_freq)
freqs = torch.einsum("i,j->ij", t, self.inv_freq)
emb = torch.cat((freqs, freqs), dim=-1).to(x.device)
self._cos_cached = emb.cos()[None, :, :]
self._sin_cached = emb.sin()[None, :, :]
return self._cos_cached, self._sin_cached
def forward(self, q: torch.Tensor, k: torch.Tensor) -> Tuple[torch.Tensor, torch.Tensor]:
self._cos_cached, self._sin_cached = self._update_cos_sin_tables(k, seq_dimension=-2)
return (
apply_rotary_pos_emb(q, self._cos_cached, self._sin_cached),
apply_rotary_pos_emb(k, self._cos_cached, self._sin_cached),
)