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Python 303 58 Updated Mar 25, 2026

Official repository of "ODesign: A World Model for Biomolecular Interaction Design"

Python 278 28 Updated Feb 2, 2026

QupepFold is a small, research-oriented toolkit that turns short amino-acid sequences into quantum bitstring encodings, optimizes them with a CVaR-VQE routine, and exports 3D PDB files

Python 1 1 Updated Feb 9, 2026

gpu implementation mopac

Fortran 16 1 Updated Oct 11, 2025

[WIP] Resources for AI engineers. Also contains supporting materials for the book AI Engineering (Chip Huyen, 2025)

Jupyter Notebook 14,355 2,071 Updated Feb 12, 2025

"DeepCode: Open Agentic Coding (Paper2Code & Text2Web & Text2Backend)"

Python 15,010 2,023 Updated Mar 3, 2026

A meticulously curated resource list focused on computational methods for drug discovery.

99 26 Updated Nov 15, 2025

A growing collection of bioinformatics tutorials, project guides, tools, and articles Iโ€™ve developed to make bioinformatics more accessible.

482 91 Updated Dec 26, 2025

Quantum Computing Course Content

542 132 Updated Jun 9, 2025

BRAID is a department within Genentech dedicated to advancing biological and clinical sciences through artificial intelligence.

224 10 Updated Aug 13, 2025

Slides + Iframe = sliFrame

Jupyter Notebook 55 3 Updated Apr 6, 2025
Python 42 12 Updated Feb 19, 2025
Jupyter Notebook 10 3 Updated Jul 29, 2025

๐Ÿ† A ranked list of awesome machine learning Python libraries. Updated weekly.

23,373 3,113 Updated Mar 22, 2026
Jupyter Notebook 7 1 Updated Nov 6, 2024

ai_in_chemistry_workshop

Jupyter Notebook 3 Updated Sep 16, 2024

High accuracy RAG for answering questions from scientific documents with citations

Python 8,315 842 Updated Mar 20, 2026
Python 3 3 Updated Mar 25, 2024

Experimental and calculated small molecule hydration free energies

Python 136 56 Updated Oct 14, 2022

Compare optimized geometries and energies from various force fields with respect to a QM reference.

Python 13 8 Updated Apr 19, 2021
nesC 12 5 Updated Jul 30, 2019

OFFICIAL: AnteChamber PYthon Parser interfacE

Python 248 58 Updated Feb 18, 2026

Understanding Deep Learning - Simon J.D. Prince

Jupyter Notebook 9,249 2,180 Updated Feb 24, 2026
Python 35 17 Updated Feb 28, 2022

Spring 2023 seminar on automated experiment

Jupyter Notebook 22 11 Updated Jun 12, 2023

myChEMBL Interface

PHP 7 5 Updated Sep 8, 2014

Message Passing Neural Networks for Molecule Property Prediction

Python 2,307 727 Updated Mar 24, 2026

100+ Python Projects Challenge

Python 1,584 268 Updated May 24, 2024

๐Ÿ“š Playground and cheatsheet for learning Python. Collection of Python scripts that are split by topics and contain code examples with explanations.

Python 17,816 2,920 Updated Nov 23, 2025

Curated list of project-based tutorials

261,690 34,053 Updated Aug 15, 2024
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