sasmendonca/mhnfs

MHNfs: Context-enriched molecule representations improve few-shot drug discovery

Overview | Requirements | Setup | [Model training and evaluation](#model training and evaluation) | [Reproduction of paper results](#reproduction of paper results) | [Data preprocessing](#data preprocessing) | Citation

MHNfs is a few-shot drug discovery model which consists of a context module, a cross-attention module, and a similarity module as described here: https://openreview.net/pdf?id=XrMWUuEevr.

Overview

• mhnfs: includes code for the MHNfs modl
• baselines: includes code for the baselines: Frequent Hitters model, Classic Similarity Search, and IterRefLSTM
• preprocessing: includes notebooks for data preprocessing

Requirements

If you want to train MHNfs on FS-Mol, you will not a a GPU with approx 20GB RAM.