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 90
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 55
liugangcode / GREA
[KDD'22] Source codes of "Graph Rationalization with Environment-based Augmentations"
graph-neural-networks interpretability-and-explainability molecular-property-prediction polymer-property-prediction rationalization
Language:Python 38
LCY02 / ABT-MPNN
An atom-bond transformer-based message passing neural network for molecular property prediction.
attention-mechanism molecular-property-prediction mpnn
Language:Python 36
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 30
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 25
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 25
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 19
QSAR-activity-cliff-experiments
MarkusFerdinandDablander / QSAR-activity-cliff-experiments
Exploring QSAR Models for Activity-Cliff Prediction
deep-learning extended-connectivity-fingerprints graph-neural-networks machine-learning molecular-property-prediction molecular-representation qsar-models activity-cliff-prediction activity-cliffs binding-affinity-prediction physicochemical-descriptors graph-isomorphism-networks circular-fingerprints morgan-fingerprints k-nearest-neighbours multilayer-perceptrons random-forests supervised-machine-learning
Language:Jupyter Notebook 19
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 17
AspirinCode / iupacGPT
IUPAC-based large-scale molecular pre-trained model for property prediction and molecular generation
iupac transformer molecular-property-prediction gpt
Language:Jupyter Notebook 9
LARS-research / 3D-PGT
KDD-23 Automated 3D Pre-Training for Molecular Property Prediction
graph-transformer molecular-property-prediction pretraining
Language:Python 9
marco-hoffmann / GRAPPA
A GNN model for the prediction of pure component vapor pressures.
chemical-engineering gnn-model graph-neural-network machine-learning molecular-property-prediction vapor-pressure
Language:Python 9
MarkusFerdinandDablander / ECFP-Sort-and-Slice
Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)
machine-learning circular-fingerprints extended-connectivity-fingerprints molecular-property-prediction morgan-fingerprints supervised-machine-learning hashing hash-based-folding feature-extraction sort-and-slice substructure-pooling molecular-featurisation set-functions feature-pooling information-entropy supervised-feature-selection unsupervised-feature-selection mutual-information-maximisation set-vectorisation filtered-circular-fingerprints
Language:Jupyter Notebook 8
mehmetfdemirel / aware
The code base for AWARE, a graph representation learning method published at TMLR
graph-representation-learning molecular-property-prediction social-network-graph
Language:Python 8
Yinghao-Li / MUBen
MUBen: Benchmarking the Uncertainty of Molecular Representation Models
molecular-property-prediction pretrained-models uncertainty-estimation
Language:Python 7
DanyeongLee / 2022-samsung-ai-challenge-3rd-place-solution
3rd place solution for 2022 Samsung AI Challenge (Materials Discovery)
dacon molecular-property-prediction
Language:Python 6
mrodobbe / chemperium
Machine learning for molecular property prediction
chemical-engineering chemical-reaction-engineering chemistry deep-learning machine-learning molecular-property-prediction thermochemistry thermodynamics
Language:Python 6
NSLab-CUK / S-CGIB
Subgraph-conditioned Graph Information Bottleneck (S-CGIB) is a novel architecture for pre-training Graph Neural Networks in molecular property prediction and developed by NS Lab, CUK based on pure PyTorch backend.
graph graph-foundation-model graph-neural-networks graph-representation-learning molecular-graph-learning molecular-property-prediction graph-information-bottleneck pretrained-graph-model self-supervised-graph-learning
Language:Python 6
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 5
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 5
MolecularAI / uq4dd
UQ4DD: Uncertainty Quantification for Drug Discovery
deep-learning drug-discovery molecular-property-prediction probability-calibration uncertainty-quantification
Language:Python 5
LARS-research / PACIA
PACIA: Parameter-Efficient Adapter for Few-Shot Molecular Property Prediction. IJCAI 2024
few-shot-learning graph-neural-networks molecular-property-prediction
Language:Python 4
HFooladi / ALineMol
Exploring performance of machine learning model on out-of-distribution data in chemical domain
cheminformatics generalization molecular-property-prediction out-of-distribution
Language:Jupyter Notebook 3
dohlee / samsung-ai-challenge-solution
⚗️ Samsung AI Challenge for Scientific Discovery 5위 솔루션입니다.
challenge dacon molecular-property-prediction molecule quantum-chemistry solution
Language:Python 2
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
ndlongvn / MM-DTI
From SMILES to Enhanced Molecular Property Prediction: A Unified Multimodal Framework with Predicted 3D Conformers and Contrastive Learning Techniques
contrastive-learning molecular-property-prediction multimodal
Language:Python 2
sparse-cheml
sanjaradylov / sparse-cheml
Molecular-property prediction with sparsity
computational-chemistry elastic-net group-lasso molecular-property-prediction sparse-group-lasso sparsity
Language:Python 2
vegetationn / PLCMPNN
Graduation Design
deep-learning graph-neural-network message-passing-framework molecular-property-prediction
Language:Python 2
AmirJlr / FDGNN
Fingerprint Descriptor Graph Neural Network
drug-discovery molecular-property-prediction moleculenet pytorch rdkit
Language:Jupyter Notebook 1
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
branchialspace / BOFS-1
Bismuth Organic Framework Sensor 1
ase bismuth materials-project metal-organic-framework mof nbo orca orca-quantum-chemistry rdkit matbench matbench-discovery nbo7 molecular-property-prediction photonics spectroscopy spintronics optics photodetection moke pump-probe
Language:Python 0
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