mjwen / bondnetLinks
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
☆64Updated last month
Alternatives and similar repositories for bondnet
Users that are interested in bondnet are comparing it to the libraries listed below
Sorting:
- Machine learning predictions of bond dissociation energy☆65Updated last year
- AIMNet-NSE model☆46Updated last year
- G-SchNet extension for SchNetPack☆61Updated 11 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆85Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- tmQM dataset files☆55Updated 7 months ago
- ☆34Updated 3 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- A package for all physics based/related models☆53Updated last year
- Diffusion model for transition state prediction☆44Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 11 months ago
- Prediction molecular structure from NMR spectra☆34Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 5 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- Example scripts using the CSD Python API☆82Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- Δ-QML for medicinal chemistry☆102Updated 5 months ago
- rule-based virtual polymer library generator☆46Updated last month
- ☆41Updated last month
- ☆12Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆105Updated 5 years ago
- utilities for calculating bond dissociation energies☆37Updated 3 years ago
- ☆52Updated 2 weeks ago
- ☆61Updated 2 months ago
- A benchmark dataset for polymer informatics.☆79Updated 4 years ago
- ☆15Updated 4 years ago
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆86Updated 2 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆135Updated 2 weeks ago