ashvardanian / USearchMoleculesLinks
Searching for structural similarities across billions of molecules in milliseconds
☆93Updated last month
Alternatives and similar repositories for USearchMolecules
Users that are interested in USearchMolecules are comparing it to the libraries listed below
Sorting:
- Molecular bloom filter tool☆128Updated 3 months ago
- Molecular Out-Of-Distribution☆39Updated 7 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆113Updated 2 years ago
- Molecular dynamics simulations with an LLM agent☆216Updated 8 months ago
- Machine Learning dataset splitting for life sciences.☆36Updated last year
- Molecular filtering for drug discovery.☆70Updated 6 months ago
- Minimal AlphaFold☆55Updated last year
- Downloads USPTO patents and finds molecules related to keyword queries☆67Updated 2 years ago
- An interoperable Python framework for biomolecular simulation.☆138Updated this week
- Language models for drug discovery using torchrl☆110Updated 2 months ago
- ☆67Updated 7 months ago
- Reaction SMILES-AA mapping via language modelling☆29Updated last year
- A Fast Chemical Graph Generator☆89Updated 2 years ago
- BARTSmiles, generative masked language model for molecular representations☆34Updated last year
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆51Updated 4 months ago
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participation☆35Updated last year
- maestro file parser☆28Updated 5 months ago
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆70Updated last month
- ☆94Updated 2 years ago
- ☆59Updated last year
- Useful functions for working with small molecules☆55Updated 2 months ago
- A scientific reasoning model, dataset, and reward functions for chemistry.☆148Updated last month
- ☆71Updated 2 years ago
- A graph-based workflow manager for computational chemistry pipelines☆68Updated 8 months ago
- Curate datasets with ease.☆32Updated last year
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆14Updated 3 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆74Updated 6 months ago
- Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, …☆52Updated 2 years ago
- molecular plots in Jupyter, powererd by Blender Geometry Nodes☆55Updated last year
- Practical Cheminformatics Blog Posts☆67Updated this week