molecular-property-prediction
There are 30 repositories under molecular-property-prediction topic.
shehzaidi/pre-training-via-denoising
Official implementation of pre-training via denoising for TorchMD-NET
affjljoo3581/Samsung-AI-Challenge-for-Scientific-Discovery
🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇
liugangcode/GREA
[KDD'22] Source codes of "Graph Rationalization with Environment-based Augmentations"
LCY02/ABT-MPNN
An atom-bond transformer-based message passing neural network for molecular property prediction.
gmh14/Geo-DEG
[ICML 2023] Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction
learningmatter-mit/uvvisml
Predict optical properties of molecules with machine learning.
taoshen99/AutoMolDesigner
The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.
HICAI-ZJU/GS-Meta
Code and Data for the paper: Graph Sampling-based Meta-Learning for Molecular Property Prediction [IJCAI2023]
MarkusFerdinandDablander/QSAR-activity-cliff-experiments
Exploring QSAR Models for Activity-Cliff Prediction
gu-yaowen/CurrMG
An efficient curriculum learning-based strategy for molecular graph learning
LARS-research/3D-PGT
KDD-23 Automated 3D Pre-Training for Molecular Property Prediction
AspirinCode/iupacGPT
IUPAC-based large-scale molecular pre-trained model for property prediction and molecular generation
mehmetfdemirel/aware
The code base for AWARE, a graph representation learning method published at TMLR
Yinghao-Li/MUBen
MUBen: Benchmarking the Uncertainty of Molecular Representation Models
DanyeongLee/2022-samsung-ai-challenge-3rd-place-solution
3rd place solution for 2022 Samsung AI Challenge (Materials Discovery)
abdullah-al-masud/graph-convolutional-network
This repository is a brief tutorial about how Graph convolutional networks and message passing networks work with example code demonstration using pytorch and torch_geometric
MarkusFerdinandDablander/ECFP-Sort-and-Slice
Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)
maxischuh/TwinBooster
Package for TwinBooster. Enables fast and powerful zero-shot molecular property prediction.
mrodobbe/chemperium
Machine learning for molecular property prediction
dohlee/samsung-ai-challenge-solution
⚗️ Samsung AI Challenge for Scientific Discovery 5위 솔루션입니다.
HiddenBeginner/samsung-ai-challenge
Samsung AI Challenge for Scientific Discovery, Samsung Advanced Institute of Technology and Dacon, ~2021.09.27
LARS-research/PACIA
PACIA: Parameter-Efficient Adapter for Few-Shot Molecular Property Prediction. IJCAI 2024
sanjaradylov/sparse-cheml
Molecular-property prediction with sparsity
vegetationn/PLCMPNN
Graduation Design
branchialspace/Matterfold
Molecular graph representation
MolecularAI/uq4dd
UQ4DD: Uncertainty Quantification for Drug Discovery
XI-Lab/CatDNNs
Code for The Catalyst Deep Neural Networks (Cat-DNNs) in Singlet Fission Property Prediction
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
alexanderkrauck/pretraining-graph-transformers
Pretraining Techniques for Graph Transformers
AmirJlr/Molecular-Property-Prediction
Collection of Machine Learning and GNN methods for Molecular Property Prediction Task