jaechanglim / CH485---Artificial-Intelligence-and-Chemistry
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
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- ☆28Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 4 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- ☆19Updated 2 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆30Updated last month
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- Synthetic Bayesian Classification☆41Updated 4 years ago
- ☆11Updated 3 years ago
- Graph-based generative model☆23Updated 6 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- Machine learning predictions of bond dissociation energy☆60Updated 7 months ago
- A light-weight PyTorch extension for equivariant deep learning☆16Updated 2 months ago
- Action sequence prediction for arbitrary chemical equations☆26Updated 4 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- ☆30Updated 2 years ago
- ☆71Updated 2 years ago
- ☆12Updated 6 years ago
- Structure-informed machine learning for kinase modeling☆53Updated this week
- Autonomous characterization of molecular compounds from small datasets without descriptors☆44Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆21Updated 2 weeks ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- ☆31Updated 6 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 4 years ago