ACtriplet

ACtriplet: an improved deep learning model for activity cliffs prediction by integrating triplet loss and pre-training

Requirements

• python = 3.8
• pytorch = 2.0
• torch geometric
• rdkit
• numpy
• pandas
• prefetch-generator
• pyyaml
• moleculeACE

Pre-train

Step 1: Prepare dataset

Extract Ac and non-Ac from the 30 macromolecular targets dataset
data pre/get_collection.ipynb

Step 2: Pre-train

python pretrain/main pretrain.py

Finetune

python finetune/main finetune.py