README.md

About this repository

This repo forked github repo of Official Github for SPMM and some files are newly added and modified specifically for tackling metabolism stability.

SPMM: Structure-Property Multi-Modal learning for molecules

Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model. https://arxiv.org/abs/2211.10590

The model checkpoint and data are too heavy to be included in this repo, and they can be found here.

Molecule structure will be given in SMILES, and we used 53 simple chemical properties to build a property vector(PV) of a molecule.

Requirements

Run pip install -r requirements.txt to install the required packages.

Custom made regression task

```
python spmm_custom_r.py --checkpoint './Pretrain/checkpoint_SPMM_20m.ckpt' --name 'MLM'    
python spmm_custom_r.py --checkpoint './Pretrain/checkpoint_SPMM_20m.ckpt' --name 'HLM'    
```