molecular-property-prediction topic
Samsung-AI-Challenge-for-Scientific-Discovery
🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇
ABT-MPNN
An atom-bond transformer-based message passing neural network for molecular property prediction.
pre-training-via-denoising
Official implementation of pre-training via denoising for TorchMD-NET
GREA
[KDD'22] Source codes of "Graph Rationalization with Environment-based Augmentations"
Geo-DEG
[ICML 2023] Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction
AutoMolDesigner
The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.
uvvisml
Predict optical properties of molecules with machine learning.
CurrMG
An efficient curriculum learning-based strategy for molecular graph learning
QSAR-activity-cliff-experiments
Exploring QSAR Models for Activity-Cliff Prediction