ashvardanian / usearch-moleculesLinks
Searching for structural similarities across billions of molecules in milliseconds
☆87Updated last year
Alternatives and similar repositories for usearch-molecules
Users that are interested in usearch-molecules are comparing it to the libraries listed below
Sorting:
- Molecular bloom filter tool☆121Updated 3 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆110Updated last year
- BARTSmiles, generative masked language model for molecular representations☆34Updated last year
- Molecular dynamics simulations with an LLM agent☆201Updated 4 months ago
- An interoperable Python framework for biomolecular simulation.☆119Updated this week
- Reaction SMILES-AA mapping via language modelling☆29Updated 10 months ago
- Molecular filtering for drug discovery.☆63Updated 2 months ago
- Molecular Out-Of-Distribution☆37Updated 3 months ago
- molecular plots in Jupyter, powererd by Blender Geometry Nodes☆55Updated last year
- Minimal AlphaFold☆53Updated 11 months ago
- Combinatorial antibiotic generation☆180Updated last month
- Language models for drug discovery using torchrl☆93Updated this week
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆13Updated last year
- Machine Learning dataset splitting for life sciences.☆32Updated last year
- ChemNLP project☆161Updated this week
- A scientific reasoning model, dataset, and reward functions for chemistry.☆118Updated last month
- Practical Cheminformatics Blog Posts☆66Updated 3 weeks ago
- Useful functions for working with small molecules☆52Updated 6 months ago
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆62Updated last month
- A Fast Chemical Graph Generator☆83Updated 2 years ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆104Updated 9 months ago
- Foster the development of impactful AI models in drug discovery.☆132Updated this week
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆74Updated last year
- ☆91Updated 2 years ago
- Sire Molecular Simulations Framework☆59Updated last week
- Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, …☆52Updated last year
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 2 months ago
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆47Updated 2 weeks ago
- Make a bunch of molecules☆96Updated 8 months ago