ashvardanian / usearch-molecules
Searching for structural similarities across billions of molecules in milliseconds
☆51Updated 10 months ago
Alternatives and similar repositories for usearch-molecules:
Users that are interested in usearch-molecules are comparing it to the libraries listed below
- Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, …☆50Updated last year
- Minimal AlphaFold☆54Updated 5 months ago
- Curate datasets with ease.☆19Updated 5 months ago
- Molecular bloom filter tool☆114Updated 10 months ago
- ☆21Updated 4 months ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆45Updated 3 years ago
- BARTSmiles, generative masked language model for molecular representations☆32Updated last year
- ☆93Updated last week
- Reaction SMILES-AA mapping via language modelling☆29Updated 5 months ago
- Molecular filtering for drug discovery.☆54Updated last month
- An interoperable Python framework for biomolecular simulation.☆101Updated this week
- Combinatorial antibiotic generation☆106Updated 7 months ago
- Language models for drug discovery using torchrl☆75Updated 3 months ago
- Molecular dynamics simulations with an LLM agent☆157Updated this week
- Supporting code for the paper "Discovery of a structural class of antibiotics with explainable deep learning"☆91Updated last year
- StarGazer is a tool designed for rapidly assessing drug repositioning opportunities. It combines multi-source, multi-omics data with a no…☆33Updated last year
- Extracting medicinal chemistry intuition via preference machine learning☆104Updated last year
- Molecular Out-Of-Distribution☆36Updated last year
- FAPLM: A Drop-in Efficient Pytorch Implementation of Protein Language Models☆112Updated this week
- ML-guided enzyme engineering☆41Updated 3 months ago
- Foster the development of impactful AI models in drug discovery.☆116Updated this week
- Sample-efficient Generative Molecular Design using Memory Manipulation☆32Updated 2 months ago