GNN with classification tasks for adsorbate types and adsorption sites to screen NRR catalysts from nonmagnetic Heusler alloys.

This repository contains the official implementation of the paper titled "Information Extraction from Visually Rich Documents Using Directed Weighted Graph Neural Network", which was presented in the 18th International Conference on Document Analysis and Recognition (ICDAR 2024).

Ligand binding affinity prediction with fusion of graph neural networks and 3D structure-based complex graph

Graph-Data-Augmentation for Brain MRI Image

Fiora is an in silico fragmentation algorithm for small compounds that produces simulated tandem mass spectra (MS/MS). The framework employs a graph neural network to predict bond cleavages and fragment ion intensities via edge prediction. Additionally, Fiora can estimate retention times (RT) and collision cross sections (CCS) of the compounds.

Reconstruct billions of particle trajectories with graph neural networks

A website for OpenProphetDB community.

Relational Deep Learning and Explainability of Graph Neural Network

Inference phase for AMO-ACO to solve CVRPTW

Alimentation Deep Multiple Optimal Ant Colony Optimization to solve Vehicle Routing Problem with Time Windows.

PyTorch implementation of GNN models

experiment results of the seminar paper

Machine Learning in predictioning the atomization energies.

Seamless integration of sport rating systems into graph neural networks in the PyTorch environment

Source Code of NeurIPS21 and T-PAMI24 paper: Recognizing Vector Graphics without Rasterization

Graph neural network for OPLS force field parameterization

Time Series Forecasting for solar activity. Applied numerous Machine Learning Algorithms (GNN, LSTM, XGBoost) to improve predictions and compared them.

Something to do with Math I think

SubFormer-Spec: Implementation of the graph Spectral token with SubFormer architecture

This repository includes code for classifying if a given molecule can act as a HIV Inhibitor, using the GNN Transformer architecture.