heartcored98 / CH485_AI_Chemistry
This repository includes weekly reports submitted as in-class assignment of 2018 CH485
☆10Updated 6 years ago
Alternatives and similar repositories for CH485_AI_Chemistry
Users that are interested in CH485_AI_Chemistry are comparing it to the libraries listed below
Sorting:
- ☆12Updated 3 years ago
- Synthetic Bayesian Classification☆42Updated 4 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 6 months ago
- ☆17Updated 4 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated 2 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Graph-based generative model☆23Updated 6 years ago
- ☆10Updated 3 months ago
- Generative models of chemical data for PaccMann^RL☆14Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- graph generative model for molecule☆39Updated 5 years ago
- ☆27Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- AIMNet-NSE model☆42Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆24Updated last month
- ☆26Updated last year
- ☆12Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last month
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- ☆28Updated last year
- Molecular SMILE generation with recurrent neural networks☆19Updated 9 months ago
- ☆25Updated 3 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13Updated 11 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- Code for training machine learning model for reaction condition prediction☆41Updated 5 years ago