schwallergroup / augmented_memoryLinks
Augmented Memory and Beam Enumeration implementation
☆25Updated last year
Alternatives and similar repositories for augmented_memory
Users that are interested in augmented_memory are comparing it to the libraries listed below
Sorting:
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- ☆19Updated 6 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 9 months ago
- ☆17Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- ☆26Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆25Updated 3 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- ☆25Updated 3 years ago
- ☆26Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- Examples of MolScore implementations☆11Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Exploring QSAR Models for Activity-Cliff Prediction☆20Updated last year
- ☆59Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆28Updated 5 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- ☆28Updated 2 years ago
- ☆52Updated 6 months ago
- ☆17Updated 3 years ago
- ☆15Updated last year
- ☆12Updated last year
- Generates and scores synthetically tractable elaborations from fragment screens☆17Updated last week
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- ☆13Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 10 months ago
- ☆27Updated 2 years ago
- Code Space of SynLlama☆38Updated 3 weeks ago