MolecularAI / reinforcement-learning-active-learning
☆11Updated 11 months ago
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
- ☆15Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆10Updated 6 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 2 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆23Updated 9 months ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆20Updated 8 months ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated 11 months ago
- ☆26Updated 11 months ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 8 months ago
- Chemprop benchmarking scripts and data for v1☆26Updated 9 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last week
- ☆22Updated 10 months ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 4 months ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆8Updated last year
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆13Updated 2 years ago
- Contributed and additional nodes for maize☆14Updated last week
- Chemistry-related Python utilities used in the RXN universe☆24Updated 8 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆16Updated 5 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- A quantitative benchmark and analysis of molecular large language models.☆16Updated 3 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 5 months ago
- ☆12Updated 6 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 5 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- Store your chemical data in a single file!☆12Updated last week
- ☆15Updated 2 years ago
- ☆12Updated 6 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated this week
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆26Updated 8 months ago
- A new python package to visualize molecules in dots hover☆12Updated last year