A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
☆69Sep 10, 2025Updated 11 months ago
Alternatives and similar repositories for bondnet
Users that are interested in bondnet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆68Sep 13, 2024Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 2022Updated 4 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- Predicting Organic Reactivity with LocalTransform☆53Mar 28, 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.
- ☆32Nov 4, 2024Updated last year
- ☆23Jan 25, 2023Updated 3 years ago
- ☆23Dec 10, 2024Updated last year
- ☆23Aug 18, 2026Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 2 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated last year
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆35Jun 29, 2026Updated 2 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- automated reaction profile generation☆211Mar 10, 2026Updated 5 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆67Oct 9, 2025Updated 10 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated last month
- ☆13Apr 12, 2018Updated 8 years ago
- A framework that predicts the molecular structure when given Infrared and 13C Nuclear magnetic resonance spectra without referring to any…☆10Jan 17, 2024Updated 2 years ago
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated last year
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Template-free prediction of organic reaction outcomes☆161Oct 10, 2019Updated 6 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Encoding chemistry to interpret crystallographic data☆30Aug 14, 2026Updated 3 weeks ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated 3 months ago
- ☆17Mar 14, 2025Updated last year
- A Python package for calculating molecular features☆236Updated this week
- ☆35Feb 12, 2025Updated last year
- Molecular structure optimizer☆133Jul 18, 2026Updated last month
- GNN models and Datasets for Halogen BDEs☆15Nov 2, 2023Updated 2 years ago
- Helpers for working with pymatgen structure graphs.☆11Feb 4, 2025Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 4 months ago
- Electronegativity equilibration model for atomic partial charges☆26Jul 29, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A tool for calculating distortion parameters in coordination complexes.☆20Apr 16, 2026Updated 4 months ago
- A Fast Chemical Graph Generator☆99Mar 5, 2026Updated 5 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- molSimplify code☆228Aug 18, 2026Updated 2 weeks ago
- ☆18Jul 29, 2024Updated 2 years ago
- ☆37Sep 18, 2025Updated 11 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 years ago