molecular-property-prediction

There are 1 repository under molecular-property-prediction topic.

shehzaidi / pre-training-via-denoising
Official implementation of pre-training via denoising for TorchMD-NET
denoising denoising-autoencoders graph-neural-networks molecular-property-prediction molecular-structures pre-training pytorch score-matching deep-learning
Language:Python 82
affjljoo3581 / Samsung-AI-Challenge-for-Scientific-Discovery
🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇
competition pytorch transformer molecular pubchem pubchemqc pytorch-lightning wandb deep-learning molecular-property-prediction dacon samsung molecular-structures deberta
Language:Python 50
liugangcode / GREA
[KDD'22] Source codes of "Graph Rationalization with Environment-based Augmentations"
graph-neural-networks molecular-property-prediction rationalization polymer-property-prediction interpretability-and-explainability
Language:Python 30
LCY02 / ABT-MPNN
An atom-bond transformer-based message passing neural network for molecular property prediction.
molecular-property-prediction mpnn attention-mechanism
Language:Python 25
gmh14 / Geo-DEG
[ICML 2023] Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction
efficient-deep-learning grammar-learning graph-learning graph-neural-networks molecular-property-prediction symbolic-representation
Language:Python 20
learningmatter-mit / uvvisml
Predict optical properties of molecules with machine learning.
cheminformatics deep-learning machine-learning molecular-property-prediction spectroscopy uvvis-spectroscopy
Language:Jupyter Notebook 17
taoshen99 / AutoMolDesigner
The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.
automated-machine-learning graphical-user-interface molecular-property-prediction chemical-language-models
Language:Python 17
gu-yaowen / CurrMG
An efficient curriculum learning-based strategy for molecular graph learning
curriculum-learning molecular-graph-learning molecular-property-prediction training-schedule graph-learning
Language:Python 14
HICAI-ZJU / GS-Meta
Code and Data for the paper: Graph Sampling-based Meta-Learning for Molecular Property Prediction [IJCAI2023]
few-shot-learning meta-learning molecular-property-prediction
Language:Python 11
mehmetfdemirel / aware
The code base for AWARE, a graph representation learning method published at TMLR
molecular-property-prediction social-network-graph graph-representation-learning
Language:Python 8
AspirinCode / iupacGPT
IUPAC-based large-scale molecular pre-trained model for property prediction and molecular generation
iupac transformer molecular-property-prediction gpt
Language:Python 6
Danyeong-Lee / 2022-samsung-ai-challenge-3rd-place-solution
3rd place solution for 2022 Samsung AI Challenge (Materials Discovery)
dacon molecular-property-prediction
Language:Python 6
Yinghao-Li / MUBen
MUBen: Benchmarking the Uncertainty of Pre-Trained Models for Molecular Property Prediction
molecular-property-prediction pretrained-models uncertainty-estimation
Language:Python 5
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
deep-learning gcn-architecture gnn-learning graph-attention-networks graph-convolutional-networks machine-learning pytorch torch-geometric msdlib adjacency-matrix graph-neural-networks molecular-property-prediction
Language:Python 4
LARS-research / 3D-PGT
KDD-23 Automated 3D Pre-Training for Molecular Property Prediction
graph-transformer molecular-property-prediction pretraining
Language:Python 4
HiddenBeginner / samsung-ai-challenge
Samsung AI Challenge for Scientific Discovery, Samsung Advanced Institute of Technology and Dacon, ~2021.09.27
competetion graph-neural-networks molecular-property-prediction
Language:Python 2
maxischuh / TwinBooster
Package for TwinBooster. Enables fast and powerful zero-shot molecular property prediction.
cheminformatics chemistry large-language-models machine-learning molecular-property-prediction molecule
Language:Python 2
sparse-cheml
sanjaradylov / sparse-cheml
Molecular-property prediction with sparsity
sparsity group-lasso molecular-property-prediction sparse-group-lasso computational-chemistry elastic-net
Language:Python 2
vegetationn / PLCMPNN
Graduation Design
deep-learning graph-neural-network molecular-property-prediction message-passing-framework
Language:Python 2
XI-Lab / CatDNNs
Code for The Catalyst Deep Neural Networks (Cat-DNNs) in Singlet Fission Property Prediction
pytorch deep-learning molecular-property-prediction
Language:Python 1
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
alexanderkrauck / pretraining-graph-transformers
Pretraining Techniques for Graph Transformers
graph-data graph-transformer molecular-property-prediction pretraining tansformer
Language:Jupyter Notebook
AmirJlr / Molecular-Property-Prediction
Collection of Machine Learning and GNN methods for Molecular Property Prediction Task
cheminformatics gnn molecular-property-prediction moleculenet mpp
Language:Jupyter Notebook
dohlee / samsung-ai-challenge-solution
⚗️ Samsung AI Challenge for Scientific Discovery 5위 솔루션입니다.
challenge dacon molecular-property-prediction molecule quantum-chemistry solution
Language:Python