mofreinforce 1.0.0

mofreinforce

Reinforcement Learning Framework For MOFs

This package

Installation

OS and hardware requirements

Linux : Ubuntu 20.04, 22.04

For optimal performance, we recommend running with GPUs

Dependencies

python>=3.8

Install

Please install pytorch (>= 1.12.0) according to your environments before installation of requirements.

pip install -r requirements.txt

Getting Started

In order to run the reinforcement learning framework, predictor (environment) and generator (agent) should be pre-trained.

Predictor

we provide predictors (in a format of .ckpt file) for DAC (CO2 Heat of adsorption and CO2/H2O selectivity) via figshare. The models were pre-trained with 30,000 structures with Wisdom calculation using RASPA code. The details of calculations are summarized in our paper.

download pre-trained predictor

download ~~~ ### update

If you want to train the predictor for your own desired property, please refer to predictor.md.

Generator

We provide a generator which selects a topology and a metal cluster, which are categorical variables, in order and then creates an organic linker represented by SELFIES string. The generator was pre-trained with about 650,000 MOFs created by PORMAKE, which allows for generating feasible MOFs. You can download the ckpt file of generator via Figshare.

download ~~~ ### update

Reinforcement Learning