PTM-Mamba

A PTM-Aware Protein Language Model with Bidirectional Gated Mamba Blocks

Figure generated by Dalle-3 with prompt "A PTM-Aware Protein Language Model with Bidirectional Gated Mamba Blocks".

Install Enviroment

Docker

Setting up env for mamba could be a pain, alternatively, we suggest using docker containers.

Run container in interactive and detach mode, and mounte project dir to the container workspace.

docker run --gpus all -v $(pwd):/workspace -d -it --name plm_benji nvcr.io/nvidia/pytorch:23.12-py3 /bin/bash && docker attach plm_benji

Install pkgs in container

mkdir /root/.cache/torch/hub/checkpoints/ -p; wget -O /root/.cache/torch/hub/checkpoints/esm2_t33_650M_UR50D.pt https://dl.fbaipublicfiles.com/fair-esm/models/esm2_t33_650M_UR50D.pt
cd protein_lm/modeling/models/libs/ && pip install -e causal-conv1d && pip install -e mamba && cd ../../../../
pip install transformers datasets accelerate evaluate pytest fair-esm biopython deepspeed wandb
pip install torch_geometric
pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.0.0+cu117.html
pip install -e .
pip install hydra-core --upgrade
curl --proto '=https' --tlsv1.2 -sSf https://sh.rustup.rs | sh
source "$HOME/.cargo/env"
pip install -e protein_lm/tokenizer/rust_trie

Data

We collect protein sequences and their PTM annotations from Uniprot-Swissprot. The PTM annotations are represented as tokens and used to replace the corresponding amino acids. The data can be downloaded from here. Please place the data in protein_lm/dataset/.

Configs

The training and testing configs are in protein_lm/configs. We provide a basic training config at protein_lm/configs/train/base.yaml.

Training

Single-GPU Training

python ./protein_lm/modeling/scripts/train.py +train=base

The command will use the configs in protein_lm/configs/train/base.yaml.

Multi-GPU Training

We use Distributed training with 🤗 Accelerate (huggingface.co).

CUDA_VISIBLE_DEVICES=0,1,2,3,4,5,6,7 accelerate launch --num_processes=8 --multi_gpu protein_lm/modeling/scripts/train.py +train=base   train.report_to='wandb' train.training_arguments.per_device_train_batch_size=256 train.training_arguments.use_esm=True train.training_arguments.save_dir='ckpt/ptm_mamba' train.model.model_type='bidirectional_mamba' train.training_arguments.max_tokens_per_batch=40000

report_to='wandb' tracks the training using wandb.
training_arguments.per_device_train_batch_size=300 sets the max batch size per device when constructing a batch.
training_arguments.max_tokens_per_batch=80000 sets the max num of tokens within a batch. If a batch exceeds the max token limit(depending on the seq len), we will trim the batch. Tune the per_device_train_batch_size and max_tokens_per_batch togather to maximize the memory usage during training. The rule of thumb is setting a large batch size (e.g., 300) while searching for the max num token that fits your GPU memory.
training_arguments.use_esm=True uses the ESM embedding. By default, we use ESM 650M, and set the model.esm_embed_dim: 1280 in base.yaml. If disabled, the model will use its own embeddings.
training_arguments.save_dir='ckpt/bi_directional_mamba-esm' where the model ckpts will be saved.
training_arguments.sample_len_ascending=true is enable by default, samples sequences from short to long during the training.

Multi-GPU training with Deepspeed

Setup deepspeed with

accelerate config

and answer the questions asked. It will ask whether you want to use a config file for DeepSpeed to which you should answer no. Then answer the following questions to generate a basic DeepSpeed config. Use ZeRo 2 and FP32, which are sufficient for training our ~300M model without introducing overhead. This will generate a config file that will be used automatically to properly set the default options when launching training.

Inference

The inference example is at protein_lm/modeling/scripts/infer.py. The model checkpoints can be downloaded from here. The outputs are:

Output = namedtuple("output", ["logits", "hidden_states"])

from protein_lm.modeling.scripts.infer import PTMMamba

ckpt_path = "ckpt/bi_mamba-esm-ptm_token_input/best.ckpt"
mamba = PTMMamba(ckpt_path,device='cuda:0')
seq = "M<N-acetylalanine>K"
output = mamba(seq)
print(output.logits.shape)
print(output.hidden_states.shape)

Acknowledgement

This project is based on the following codebase. Please give them a star if you like our code.

Citation

Please cite our paper if you enjoy our code :)

@article {Peng2024.02.28.581983,
    author = {Zhangzhi Peng and Benjamin Schussheim and Pranam Chatterjee},
    title = {PTM-Mamba: A PTM-Aware Protein Language Model with Bidirectional Gated Mamba Blocks},
    elocation-id = {2024.02.28.581983},
    year = {2024},
    doi = {10.1101/2024.02.28.581983},
    publisher = {Cold Spring Harbor Laboratory},
    URL = {https://www.biorxiv.org/content/early/2024/02/29/2024.02.28.581983},
    eprint = {https://www.biorxiv.org/content/early/2024/02/29/2024.02.28.581983.full.pdf},
    journal = {bioRxiv}
}