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:
- ☆9Updated 11 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 9 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 8 months ago
- ☆15Updated last year
- Molecular SMILE generation with recurrent neural networks☆19Updated 11 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆17Updated 6 months ago
- Augmented Memory and Beam Enumeration implementation☆24Updated last year
- GraphRXN☆28Updated 2 years ago
- ☆12Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆8Updated 2 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆18Updated 9 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆27Updated 2 weeks ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆22Updated 11 months ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- ☆26Updated 2 years ago
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆20Updated 4 months ago
- ☆14Updated last year
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- ☆12Updated 9 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆18Updated 2 weeks ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last month
- Contributed and additional nodes for maize☆15Updated 3 months ago
- ☆17Updated 4 years ago
- ☆14Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Force field-inspired molecular representation learning model☆21Updated last year