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
- ☆18Updated 2 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 11 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 8 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆24Updated 2 years ago
- GraphRXN☆30Updated 2 years ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆25Updated last week
- ☆28Updated last year
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆16Updated 2 years ago
- ☆18Updated 4 months ago
- ☆27Updated 2 years ago
- ☆13Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- Molecular SMILE generation with recurrent neural networks☆20Updated 5 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- Chemprop benchmarking scripts and data for v1☆28Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- ☆16Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- Contributed and additional nodes for maize☆18Updated last month
- ☆15Updated 3 years ago
- ☆16Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Multiscale Simulation Tool for Backmapping☆21Updated 3 months ago
- ☆24Updated last week