mjwen / bondnetLinks
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
☆63Updated 2 years 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☆64Updated last year
- AIMNet-NSE model☆45Updated last year
- ☆31Updated last month
- utilities for calculating bond dissociation energies☆37Updated 3 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆121Updated 2 weeks ago
- G-SchNet extension for SchNetPack☆60Updated 10 months ago
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Example scripts using the CSD Python API☆77Updated last week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 4 months ago
- Δ-QML for medicinal chemistry☆102Updated 4 months ago
- A benchmark dataset for polymer informatics.☆77Updated 4 years ago
- A package for all physics based/related models☆53Updated last year
- ☆51Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆35Updated last year
- tmQM dataset files☆54Updated 5 months ago
- ☆147Updated last year
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 4 months ago
- ☆38Updated last month
- Diffusion model for transition state prediction☆40Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- The official repository of Uni-pKa☆69Updated 5 months ago
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago