molecular-representation-learning

There are 1 repository under molecular-representation-learning topic.

junxia97 / awesome-pretrain-on-molecules
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
gnns transfer-learning drug-discovery molecule self-supervised-learning survey awesome graph-representation-learning finetuning molecular-representation-learning computational-chemistry drug-discovery-and-development chemical-language-models
453
junxia97 / SimGRACE
[WWW 2022] "SimGRACE: A Simple Framework for Graph Contrastive Learning without Data Augmentation"
graph-neural-networks pretraining graph-contrastive-learning graph-self-supervised-learning molecular-representation-learning
Language:Python 74
PAR-NeurIPS21
tata1661 / PAR-NeurIPS21
Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".
few-shot-learning molecular-property meta-learning one-shot-learning molecular-representation-learning graph-structure-learning drug-discovery
Language:Python 35
HICAI-ZJU / iMoLD
Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)
molecular-representation-learning out-of-distribution
Language:Python 14
zahta / funqg
This repository contains codes and data related to the paper "FunQG: Molecular Representation Learning Via Quotient Graphs". A pre-print version of this paper is currently available at
deep-learning graph-neural-netowrks molecular-property-prediction molecular-representation-learning functional-groups
Language:Python 0