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
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last week
- metallocage construction and binding affinity calculations☆16Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Fragment molecules for quantum mechanics torsion scans☆47Updated 2 weeks ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- ☆17Updated last year
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆16Updated 4 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆65Updated 2 months ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Updated 3 weeks ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated last year
- A Python library for constructing polymer topologies and coordinates☆16Updated 2 months ago
- ☆43Updated 2 months ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 6 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 3 months ago
- ☆25Updated 5 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆38Updated 2 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆46Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago