coleygroup / QM-augmented_GNNLinks
☆21Updated 3 years ago
Alternatives and similar repositories for QM-augmented_GNN
Users that are interested in QM-augmented_GNN are comparing it to the libraries listed below
Sorting:
- fast functionalisation of molecules☆37Updated 4 years ago
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆21Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 5 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- metallocage construction and binding affinity calculations☆16Updated 2 years ago
- Computational Chemistry☆25Updated 6 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- ☆16Updated last year
- Hierarchical template correction for chemical reactions☆19Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 7 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆25Updated 5 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 3 months ago
- ☆38Updated 2 years ago
- ☆31Updated 2 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- ☆29Updated 2 weeks ago
- ☆11Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Synthesis generative model☆48Updated 9 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆36Updated last year
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- SMARTS: 'regular expressions' for chemical structures☆21Updated 7 years ago