MolecularAI / reinforcement-learning-active-learningLinks
☆11Updated last year
Alternatives and similar repositories for reinforcement-learning-active-learning
Users that are interested in reinforcement-learning-active-learning are comparing it to the libraries listed below
Sorting:
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- ☆17Updated 2 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- Chemprop benchmarking scripts and data for v1☆28Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 10 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- ☆15Updated 3 years ago
- ☆28Updated last year
- Structure-based drug design based on Retrieval Augmented Generation☆22Updated 2 weeks ago
- ☆16Updated last year
- GraphRXN☆30Updated 2 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆24Updated 2 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆37Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- Molecular SMILE generation with recurrent neural networks☆20Updated 4 months ago
- ☆18Updated 3 months ago
- ☆17Updated 4 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆13Updated last year
- ☆26Updated 2 years ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated 2 years ago
- Mol-Opt: a toolbox for molecular design☆23Updated last year
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- ☆26Updated last year
- Store your chemical data in a single file!☆12Updated 6 months ago
- ☆13Updated 4 years ago
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆14Updated 8 months ago