schwallergroup / augmented_memory
Augmented Memory and Beam Enumeration implementation
☆21Updated 3 months ago
Related projects: ⓘ
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆18Updated 4 months ago
- ☆21Updated 3 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆23Updated 3 weeks ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated last month
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆33Updated 3 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆19Updated last month
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆10Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆29Updated this week
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆43Updated 6 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆22Updated 4 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features☆15Updated 3 months ago
- ☆25Updated 2 years ago
- Deep learning for compound price prediction☆19Updated 3 weeks ago
- ☆16Updated 2 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 4 months ago
- Building-block and reaction-aware SAScore☆11Updated last week
- ☆15Updated last month
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆21Updated 2 years ago
- ☆44Updated 3 years ago
- ☆18Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated 10 months ago
- ☆33Updated 6 months ago
- Python API for Pharmer☆11Updated 5 years ago
- ☆11Updated 4 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- Automate MD associated calculations☆22Updated this week
- ☆32Updated last month
- ☆28Updated 2 months ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated last year