AbolhasaniLab / AlphaFlowLinks
AlphaFlow Reinforcement Learning
☆10Updated 2 years ago
Alternatives and similar repositories for AlphaFlow
Users that are interested in AlphaFlow are comparing it to the libraries listed below
Sorting:
- ☆17Updated 3 years ago
- The code corresponding to Transfer Learning for a Foundational Chemistry Model☆12Updated 2 years ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆24Updated last year
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆21Updated 3 years ago
- Python code to control laboratory hardware and perform Bayesian reaction optimization on the MIT Make-It system for chemical synthesis☆17Updated 3 years ago
- Web cards/apps describing peptides☆30Updated 2 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆23Updated last month
- DSResSol: A sequence-based solubility predictor created with Dilated Squeeze Excitation Residual Networks☆10Updated last year
- ☆29Updated 3 weeks ago
- Implementation of reaction condition prediction with Parrot☆20Updated 2 years ago
- Deep learning for compound price prediction☆19Updated last year
- Code used in the manuscript for De Novo Design of Bioactive Protein Switches☆16Updated 6 years ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆22Updated 8 years ago
- Useful functions for working with small molecules☆57Updated 4 months ago
- ☆14Updated 3 years ago
- ☆33Updated last year
- Graph neural network for predicting NMR chemical shifts☆54Updated 3 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆26Updated 3 years ago
- A Rust implementation of the LightDock macromolecular docking software☆29Updated last year
- Make valid molecular graphs!☆23Updated last year
- Automated QSAR based on multiple small molecule descriptors☆44Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 3 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Updated last year
- Search/browse interface and APIs for the Open Reaction Database☆23Updated this week
- Reaction SMILES-AA mapping via language modelling☆29Updated last year
- Structure-informed machine learning for kinase modeling☆59Updated this week
- Machine learning workflows for the OpenADMET project☆40Updated last week
- ☆38Updated 2 years ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆103Updated this week
- Machine Learning dataset splitting for life sciences.☆36Updated last year