kkovary

kkovary's Stars

• emdgroup/baybe

  Bayesian Optimization and Design of Experiments

  Language:Python31750

• Future-House/paper-qa

  High accuracy RAG for answering questions from scientific documents with citations

  Language:Python7.1k700

• ur-whitelab/LLMs-in-science

  22527

• AK391/ai-gradio

  A Python package that makes it easy for developers to create AI apps powered by various AI providers.

  Language:Python1.6k182

• deepseek-ai/DeepSeek-R1

  87.3k11.3k

• facebookresearch/blt

  Code for BLT research paper

  Language:Python1.4k112

• jwohlwend/boltz

  Official repository for the Boltz-1 biomolecular interaction model

  Language:Python1.7k234

• whitead/molcloud

  Make a bunch of molecules

  Language:Python9516

• PatrickJS/awesome-cursorrules

  📄 A curated list of awesome .cursorrules files

  17.5k1.2k

• rinikerlab/lightweight-registration

  Language:Jupyter Notebook6914

• datamol-io/safe

  A single model for all your molecular design tasks

  Language:Python11011

• AustinT/mol_ga

  Simple, lightweight package for genetic algorithms on molecules

  Language:Python524

• fastapi/sqlmodel

  SQL databases in Python, designed for simplicity, compatibility, and robustness.

  Language:Python15.5k705

• datamol-io/molfeat

  molfeat - the hub for all your molecular featurizers

  Language:Python19922

• datamol-io/datamol

  Molecular Processing Made Easy.

  Language:Python48353

• Significant-Gravitas/AutoGPT

  AutoGPT is the vision of accessible AI for everyone, to use and to build on. Our mission is to provide the tools, so that you can focus on what matters.

  Language:Python174k45.4k

• ur-whitelab/exmol

  Explainer for black box models that predict molecule properties

  Language:Jupyter Notebook32344

• dagster-io/dagster

  An orchestration platform for the development, production, and observation of data assets.

  Language:Python12.8k1.6k

• MolecularAI/PaRoutes

  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.

  Language:Python739

• benb111/awesome-small-molecule-ml

  A curated list of resources for machine learning for small-molecule drug discovery

  21528