☆59Jul 16, 2021Updated 4 years ago
Alternatives and similar repositories for XGraphBoost
Users that are interested in XGraphBoost are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- semi-supervised learning for molecular property prediction☆52Aug 17, 2021Updated 4 years ago
- Official PyTorch implementation of "Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks"☆37Dec 14, 2022Updated 3 years ago
- ☆51May 25, 2024Updated 2 years ago
- The repository contains the data and the codes for the manuscript "Relational graph convolutional networks for predicting blood-brain bar…☆15May 21, 2025Updated last year
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Oct 21, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 2 years ago
- ☆42Nov 10, 2020Updated 5 years ago
- ☆78Sep 17, 2023Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- ☆10Aug 20, 2023Updated 2 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- ☆49Jan 6, 2020Updated 6 years ago
- ☆17Mar 23, 2021Updated 5 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- ☆26Mar 11, 2022Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆12Jan 17, 2020Updated 6 years ago
- ☆31Feb 22, 2022Updated 4 years ago
- Deep Learning for Chemical Image Recognition (DECIMER)☆19May 3, 2021Updated 5 years ago
- ☆16Apr 10, 2019Updated 7 years ago
- ☆22Sep 24, 2022Updated 3 years ago
- ☆17Apr 28, 2020Updated 6 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 4 years ago
- Uncertainty quantification of molecular property prediction using Bayesian deep learning☆46Feb 14, 2019Updated 7 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆22Nov 6, 2024Updated last year
- Source code for TKDE'22 "KG-MTL: Knowledge Graph Enhanced Multi-Task Learning for Molecular Interaction"☆28Jul 9, 2022Updated 3 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Dec 8, 2022Updated 3 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Jul 4, 2019Updated 6 years ago
- PRIMoRDiA 1.0v source repository, executable built for Linux x86_64 machines and user guide☆14Oct 18, 2023Updated 2 years ago
- ☆14Dec 10, 2021Updated 4 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆54Dec 16, 2022Updated 3 years ago
- ☆27Dec 8, 2022Updated 3 years ago
- Bayesian MPNNs for Molecular Property Prediction☆30Dec 30, 2020Updated 5 years ago
- Graph-based genetic algorithm☆95Jun 15, 2021Updated 4 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Sep 2, 2024Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆50Oct 12, 2022Updated 3 years ago