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molecular-representation-learning

Here are 7 public repositories matching this topic...

junxia97 /awesome-pretrain-on-molecules

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

awesome molecule survey computational-chemistry drug-discovery transfer-learning gnns finetuning self-supervised-learning graph-representation-learning molecular-representation-learning drug-discovery-and-development chemical-language-models

UpdatedJun 17, 2023

junxia97 /SimGRACE

[WWW 2022] "SimGRACE: A Simple Framework for Graph Contrastive Learning without Data Augmentation"

graph-neural-networks pretraining graph-contrastive-learning molecular-representation-learning graph-self-supervised-learning

UpdatedJun 13, 2022
Python

PAR-NeurIPS21

tata1661 /PAR-NeurIPS21

Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".

drug-discovery one-shot-learning meta-learning few-shot-learning molecular-property graph-structure-learning molecular-representation-learning

UpdatedFeb 22, 2022
Python

HICAI-ZJU /iMoLD

Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)

out-of-distribution molecular-representation-learning

UpdatedOct 16, 2023
Python

HySonLab /EquiHGNN

Rotationally Equivariant Hypergraph Neural Networks (EquiHGNN)

density-functional-theory quantum-chemistry higher-order molecular-modeling graph-neural-networks hypergraph-neural-networks equivariant-representations molecular-property-prediction molecular-representation-learning equivariant-graph-neural-network qm9-dataset

UpdatedMay 12, 2025
Python

rahulkhorana /PolyatomicComplexes

Representations of atomistic systems.

chemistry molecules gaussian-processes molecular-representation-learning

UpdatedMay 19, 2025
Python

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

UpdatedMar 22, 2023
Python

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