Stars
Some useful RDKit functions
Milvus is a high-performance, cloud-native vector database built for scalable vector ANN search
Python SDK, Proxy Server (AI Gateway) to call 100+ LLM APIs in OpenAI (or native) format, with cost tracking, guardrails, loadbalancing and logging. [Bedrock, Azure, OpenAI, VertexAI, Cohere, Anthr…
A comprehensive open source computer algebra system for computations in algebra, geometry, and number theory.
Prefect is a workflow orchestration framework for building resilient data pipelines in Python.
User and showcase agent-based models developed using Mesa
Mesa is an open-source Python library for agent-based modeling, ideal for simulating complex systems and exploring emergent behaviors.
Babel creates cliques of equivalent identifiers across many biomedical vocabularies.
Framework enabling modular interchange of language agents, environments, and optimizers
A language agent gym with challenging scientific tasks
High accuracy RAG for answering questions from scientific documents with citations
OpenMM is a toolkit for molecular simulation using high performance GPU code.
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactio…
Python wrapper for the IBM RXN for Chemistry API
Message Passing Neural Networks for Molecule Property Prediction
molfeat - the hub for all your molecular featurizers
Open source code for AlphaFold 2.
AlphaFold 3 inference pipeline.
Systematic scan of the Kreuzer-Skarke database for χ=−6 Calabi-Yau 3-folds — multi-tier screening pipeline + open catalogue of results
Autonomous coding agent right in your IDE, capable of creating/editing files, executing commands, using the browser, and more with your permission every step of the way.
Model Context Protocol Servers