croningp / reaction_learningLinks
☆19Updated 6 years ago
Alternatives and similar repositories for reaction_learning
Users that are interested in reaction_learning are comparing it to the libraries listed below
Sorting:
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- ☆12Updated 6 years ago
- ☆14Updated 3 years ago
- ☆19Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆61Updated 9 months ago
- ☆17Updated 4 years ago
- An open-source effort towards accessible polymer data☆35Updated 4 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆15Updated last month
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Tree Search Molecular Dynamics Simulation☆10Updated 5 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- utilities for calculating bond dissociation energies☆35Updated 2 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- A brain for self-driving laboratories☆39Updated last month
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆16Updated 7 years ago
- Action sequence prediction for arbitrary chemical equations☆26Updated 4 years ago
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆12Updated last year
- AIMNet-NSE model☆43Updated last year
- Mindless molecule generator in a Python package.☆27Updated 2 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- molecule design for fluorescence☆12Updated 3 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- ☆27Updated last year
- Repository for Chemical Perception Sampling Tools☆20Updated 10 months ago
- ☆17Updated 8 months ago