repository for Group-contribution based Graph neural Networks
☆19Mar 27, 2026Updated 7 months ago
Alternatives and similar repositories for GC-GNN
Users that are interested in GC-GNN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆27Apr 25, 2021Updated 5 years ago
- Analyze correlations in lithium-ion diffusion trajectories☆10Apr 24, 2024Updated 2 years ago
- Clean chemical data quickly☆14Jun 24, 2023Updated 3 years ago
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆36Updated this week
- This is the official implementation of "Motif-based Graph Representation Learning with Application to Chemical Molecules".☆11Feb 10, 2023Updated 3 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- IUPAC-based large-scale molecular pre-trained model for property prediction and molecular generation☆11Jul 3, 2025Updated last year
- ☆102Sep 15, 2026Updated last month
- ☆32Oct 20, 2026Updated 2 weeks ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- tools to perform group contribution (GC) identification, given the SMILES of a compound☆24Oct 26, 2026Updated last week
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆11Jun 16, 2026Updated 4 months ago
- Graph Convolutional Network tools for life science☆11Nov 20, 2020Updated 5 years ago
- ☆12May 3, 2025Updated last year
- Store your chemical data in a single file!☆13May 7, 2025Updated last year
- 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.
- Assorted Python Scripts to accompany the gmx analysis tools☆12Jul 16, 2019Updated 7 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆30Oct 27, 2026Updated last week
- ☆17Sep 27, 2024Updated 2 years ago
- GraphRXN☆32May 22, 2023Updated 3 years ago
- ☆16Aug 8, 2025Updated last year
- HANNA: Hard-constraint Neural Network for Consistent Activity Coefficient Prediction☆26Jan 21, 2026Updated 9 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- python code for Multi-Coordinate Driving (MCD) method☆17Jul 16, 2024Updated 2 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- ☆17Mar 27, 2026Updated 7 months ago
- Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.☆15Oct 4, 2021Updated 5 years ago
- Fast Molecular Property Prediction with mordredcommunity☆62Dec 12, 2025Updated 10 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Sep 2, 2024Updated 2 years ago
- A lightweight script to make vector images of molecules☆19Oct 17, 2025Updated last year
- Multi-task gradient boosting decision tree☆13Apr 14, 2023Updated 3 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆11Oct 16, 2026Updated 2 weeks ago
- ☆11Oct 3, 2026Updated last month
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated 2 years ago
- No description yet.☆19Aug 8, 2024Updated 2 years ago
- TREE-G: Decision Trees Contesting Graph Neural Networks, specialized for graph data.☆13Feb 28, 2024Updated 2 years ago
- ☆18Apr 17, 2025Updated last year
- ☆25Dec 17, 2025Updated 10 months ago