mjwen / bondnet
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
☆56Updated last year
Alternatives and similar repositories for bondnet:
Users that are interested in bondnet are comparing it to the libraries listed below
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆57Updated 5 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- AIMNet-NSE model☆42Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 10 months ago
- Diffusion model for transition state prediction☆31Updated last year
- G-SchNet extension for SchNetPack☆53Updated 3 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆102Updated 5 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆68Updated 2 years ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 3 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- ☆48Updated last month
- rule-based virtual polymer library generator☆31Updated 3 weeks ago
- tmQM dataset files☆47Updated 6 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 9 months ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆78Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 7 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆78Updated last week
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆25Updated 7 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last week
- Deep learning for molecules quantum chemistry properties prediction☆38Updated 3 years ago
- ☆45Updated 5 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆44Updated last month
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆73Updated last year