jaechanglim / CH485---Artificial-Intelligence-and-ChemistryLinks
CH485 - Artificial Intelligence and Chemistry
☆14Updated 5 years ago
Alternatives and similar repositories for CH485---Artificial-Intelligence-and-Chemistry
Users that are interested in CH485---Artificial-Intelligence-and-Chemistry are comparing it to the libraries listed below
Sorting:
- ☆20Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- ☆11Updated 3 years ago
- metallocage construction and binding affinity calculations☆14Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- ☆13Updated 6 years ago
- ☆21Updated 4 years ago
- ☆17Updated 4 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆37Updated last year
- Graph-based generative model☆25Updated 6 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Computational Chemistry☆22Updated 3 weeks ago
- ☆37Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated 2 months ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆28Updated last month
- Fragment molecules for quantum mechanics torsion scans☆45Updated 3 weeks ago
- ☆20Updated 2 years ago
- Tautomer ratios in solution☆26Updated 3 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago