mjwen / rxnrepLinks
Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
☆34Updated 3 years ago
Alternatives and similar repositories for rxnrep
Users that are interested in rxnrep are comparing it to the libraries listed below
Sorting:
- fast functionalisation of molecules☆37Updated 4 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- AIMNet-NSE model☆46Updated last year
- metallocage construction and binding affinity calculations☆16Updated 2 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆30Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- ☆25Updated 4 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Agentic framework for computational chemistry and materials science workflows☆37Updated 3 weeks ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 4 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆17Updated last year
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆18Updated 4 years ago
- Mindless molecule generator in a Python package.☆39Updated 4 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆31Updated 2 years ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 5 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Python program for modelling and simulating polymers.☆39Updated 3 weeks ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 11 months ago
- This is the repository corresponding to the TS-tools project.☆24Updated 2 months ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last month