molecular-property-prediction topic

🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇

affjljoo3581

An atom-bond transformer-based message passing neural network for molecular property prediction.

LCY02

Official implementation of pre-training via denoising for TorchMD-NET

shehzaidi

[KDD'22] Source codes of "Graph Rationalization with Environment-based Augmentations"

liugangcode

[ICML 2023] Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction

gmh14

The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.

taoshen99

Predict optical properties of molecules with machine learning.

learningmatter-mit

An efficient curriculum learning-based strategy for molecular graph learning

gu-yaowen