This repository contains all the experimentation stuff, we have been working on for the OGB-LSC challenge (HOMO-LUMO gap prediction task).

Local venv

• create and activate venv

python3 -m venv .venv
source .venv/bin/activate
pip install -U pip

• install dependencies
  • CPU

pip install -r requirements.txt -r requirements-cpu.txt

• GPU

pip install -r requirements.txt -r requirements-gpu.txt

Docker TODO

DVC stuff

• tell DVC where how to authenticate to Google Cloud Storage (only on private machine; on the VM it should work out-of-the-box)

export GOOGLE_CLOUD_PROJECT="ogb-team"
export GOOGLE_APPLICATION_CREDENTIALS=~/.config/gcloud/legacy_credentials/<your email address>/adc.json

• pull all files from the MinIO remote (dvc pull)