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☆61Updated 8 months ago
- utilities for calculating bond dissociation energies☆35Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆105Updated 5 years ago
- Diffusion model for transition state prediction☆34Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 6 months ago
- rule-based virtual polymer library generator☆36Updated last week
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆40Updated last month
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆103Updated last week
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆81Updated 4 months ago
- Synthetic Bayesian Classification☆43Updated 4 years ago
- ☆57Updated 2 weeks ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆74Updated 3 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated 3 weeks ago
- tmQM dataset files☆53Updated 2 months ago
- OpenMM plugin to interface with PLUMED☆66Updated 3 months ago
- A package for all physics based/related models☆50Updated 8 months ago
- ☆51Updated last month
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- G-SchNet extension for SchNetPack☆58Updated 6 months ago
- Simple, lightweight package for genetic algorithms on molecules☆54Updated 6 months ago
- Force-field-enhanced Neural Networks optimized library☆48Updated this week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆26Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 weeks ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 11 months ago
- AIMNet-NSE model☆43Updated last year