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
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 6 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 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
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 8 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆22Updated last month
- Python API for Pharmer☆12Updated 6 years ago
- Chemprop benchmarking scripts and data for v1☆28Updated last year
- ☆28Updated last year
- GraphRXN☆29Updated 2 years ago
- ☆15Updated 2 months ago
- ☆26Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ☆15Updated 3 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆24Updated 11 months ago
- ☆16Updated last year
- ☆16Updated last year
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- ☆13Updated last year
- Molecular SMILE generation with recurrent neural networks☆20Updated 2 months ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆30Updated 3 months ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Updated 5 months ago
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- Contributed and additional nodes for maize☆17Updated 6 months ago
- Diffusion-based molecule conformer generation☆42Updated last year