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
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 5 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 11 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆17Updated 7 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated 2 years ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- ☆17Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆20Updated last month
- ☆16Updated last year
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆22Updated 5 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆24Updated 10 months ago
- ☆14Updated 3 years ago
- ☆28Updated last year
- ☆14Updated last month
- ☆17Updated 4 years ago
- ☆26Updated 2 years ago
- ☆12Updated last year
- A quantitative benchmark and analysis of molecular large language models.☆16Updated 3 months ago
- Chemprop benchmarking scripts and data for v1☆28Updated last year
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆21Updated this week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆26Updated last week
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆22Updated last year
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- ☆16Updated 2 years ago
- ☆19Updated 9 months ago
- ☆23Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- GraphRXN☆29Updated 2 years ago