mjwen / bondnetLinks
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
☆66Updated 3 months ago
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☆66Updated last year
- AIMNet-NSE model☆46Updated 2 years ago
- tmQM dataset files☆61Updated 9 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆60Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- G-SchNet extension for SchNetPack☆63Updated last month
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆46Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- ☆35Updated 5 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- ☆54Updated 2 months ago
- CGRs, molecules and reactions manipulation☆50Updated 3 years ago
- Example scripts using the CSD Python API☆85Updated 2 weeks ago
- rule-based virtual polymer library generator☆47Updated last week
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆51Updated this week
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Updated last year
- Prediction molecular structure from NMR spectra☆36Updated last year
- Δ-QML for medicinal chemistry☆105Updated 7 months ago
- A package for all physics based/related models☆54Updated last year
- utilities for calculating bond dissociation energies☆37Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- ☆15Updated 4 years ago
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆86Updated 4 months ago
- ☆12Updated 2 years ago
- Force-field-enhanced Neural Networks optimized library☆77Updated 3 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month