AGATHA-C/GP (2021) Overview

The new hypothesis generation system is here. Ready for COVID-19 research.

Checkout our Docs on ReadTheDocs

Checkout our latest AGATHA paper: "Accelerating COVID-19 research with graph mining and transformer-based learning"

The most recent AGATHA-C/GP Deep Learning models can be found here

Looking for visualization?

It's our another actively developed project, the link is here (no installation required, web-based interface).

Install Agatha to use pretrained models

In our paper we present state-of-the-art performance numbers across a range of recent biomedical discoveries across popular biomedical sub-domains. We trained the Agatha system using only data published prior to 2015, and supply the necessary subset of that data in an easy-to-replicate package. Note, the full release is also available for those wishing to tinker further. Here's how to get started.

Setup a conda environment

conda create -n agatha python=3.8
conda activate agatha

Install PyTorch. We need a version >= 1.4, but different systems will require different cuda library versions. We installed PyTorch using this command:

conda install pytorch cudatoolkit=9.2 -c pytorch

We use protobufs to help configure aspects of the Agatha pipeline, if you don't already have protoc installed, you can pull it in through conda.

conda install -c anaconda protobuf

Install Agatha. This comes along with the dependencies necessary to run the pretrained model. Note, we're aware of a pip warning produced by this install method, we're working on providing a easier pip-installable wheel.

cd <AGATHA_INSTALL_DIR>
git clone https://github.com/JSybrandt/agatha.git .
pip install -e .

Now we can download the 2015 hypothesis prediction subset. Note, at the time of writing, we only provide a 2015 validation version of Agatha. We are in the process of preparing an up-to-date 2020 version. We recommend the tool gdown that comes along with Agatha to download our 38.5GB file. If you don't want to use that tool, you can download the same file from your browser via this link. We recommend you place this somewhere within <AGATHA_INSTALL_DIR>/data.

# Remeber where you place your file
cd <AGATHA_DATA_DIR>
# This will place 2015_hypothesis_predictor_512.tar.gz in AGATHA_DATA_DIR
gdown --id 1Tka7zPF0PdG7yvGOGOXuEsAtRLLimXmP
# Unzip the download, creates hypothesis_predictor_512/...
tar -zxvf 2015_hypothesis_predictor_512.tar.gz

We can now load the Agatha model in python. After loading, we need to inform the model of where it can find its helper data. By default it looks in the current working directory.

# We need to load the pretrained agatha model.
import torch
model = torch.load("<AGATHA_DATA_DIR>/hypothesis_predictor_512/model.pt")

# We need to tell the model abouts its helper data.
model.set_data_root("<AGATHA_DATA_DIR>/hypothesis_predictor_512/")

# We need to setup the internal datastructures around that helper data.
model.init()

# Now we can run queries specifying two umls terms! Note, this process has some
# random smapling involved, so your result might not look exactly like what we
# show here.
# Keywords:
#   Cancer: C0006826
#   Tobacco: C0040329
model.predict_from_terms([("C0006826", "C0040329")])
>>> [0.78358984]

# Kewords:
#   Cancer: C0006826
#   Tobacco: C0040329
model.predict_from_terms([("C0006826", "C0040329")])
>>> [0.78358984]

# If you want to run loads of queries, we recommend first using
# model.init_preload(), and then the following syntax. Note that
# predict_from_terms will automatically compute in batches of size:
# model.hparams.batch_size.
queries = [("C###", "C###"), ("C###", "C###"), ..., ("C###", "C###")]
model = model.eval()
model = model.cuda()
with torch.no_grad():
  predictions = model.predict_from_terms(queries)

Replicate the 2015 Validation Experiments

Provided in ./benchmarks are the files we use to produce the results found in our paper. Using the 2015 pretrained model, you should be able to replicate these results. This guide focuses on the recommendation experiments, wherein all pairs of elements from among the 100 most popular new predicates per-subdomain are evaluated by the Agatha model. For each of the 20 considered types, we generated all pairs, and removed any pair that is trivially discoverable from within the Agatha semantic graph. The result are a list of predicates in the following json file: ./benchmarks/all_pairs_top_20_types.json

The json predicate file has the following schema:

{
  "<type1>:<type2>": [
    {
      "source": "<source keyword>",
      "target": "<target keyword>",
      "label": 0 or 1
    },
    ...
  ],
  ...
}

Here's how to load the pretrained model and evaluate the provided set of predicates:

import torch
import json

# Load the pretrained model
model = torch.load("<AGATHA_DATA_DIR>/hypothesis_predictor_512/model.pt")
# Configure the helper data
model.set_data_root("<AGATHA_DATA_DIR>/hypothesis_predictor_512")
# Initialize the model for batch processing
model.init_preload()


# Load the json file
with open("<AGATHA_INSTALL_DIR>/benchmarks/all_pairs_top_20_types") as file:
  types2predicates = json.load(file)

# prepare model
model = model.eval()
model = model.cuda()
with torch.no_grad():

  # Predict ranking criteria for each predicate
  types2predictions = {}
  for typ, predicates in types2predictions.items():
    types2predictions[typ] = model.predict_from_terms([
      (pred["source"], pred["target"])
      for pred in predicates
    ])

Note that the order of resulting scores will be the same as the order of the input predicates per-type. Using the label field of each predicate, we can then compare how the ranking critera correlates with the true connections 1 and the undisovered connections 0.

Installing Agatha for Development

These instructions are useful if you want to customize Agatha, especially if you are also running this system on the Clemson Palmetto Cluster. This guide also assumes that you have already installed anaconda3.

Step zero. Get yourself a node made in the last few years with a decent GPU. Currently supported GPU's on palmetto include the P100 and the V100. Recent changes to pytorch are incompatible with older models.

The recommended node request is:

qsub -I -l select=5:ncpus=40:mem=365gb:ngpus=2:gpu_model=v100,walltime=72:00:00

First, load the following modules:

module load gcc/8.3.0          \
            cuDNN/9.2v7.2.1    \
            sqlite/3.21.0      \
            cuda-toolkit/9.2   \
            nccl/2.4.2-1       \
            hdf5/1.10.5        \
            mpc/0.8.1

Now follow the above list of installation instructions, beginning with creating a conda environment, through cloning the git repo, and ending with pip install -e ..

At this point, we can install all the additional dependencies required to construct the Agatha semantic graph and train the transformer model. To do so, return to the AGATHA_INSTALL_DIR and install requirements.txt.

cd <AGATHA_INSTALL_DIR>
# Installs the developer requirements
pip install -r requirements.txt

Now you should be ready to roll! I recommend you create the following file in order to handle all the module loading and preparation.

# Remove current modules (if any)
module purge
# Leave current conda env (if any)
conda deactivate
# Load all nessesary palmetto modules
module load gcc/8.3.0 mpc/0.8.1 cuda-toolkit/9.2 cuDNN/9.2v7.2.1 nccl/2.4.2-1 \
            sqlite/3.21.0 hdf5/1.10.5
# Include hdf5, needed to build tools
export CPLUS_INCLUDE_PATH=$CPLUS_INCLUDE_PATH:/software/hdf5/1.10.5/include
# Load python modules
conda activate agatha