Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
- drug-discovery
- quantum-chemistry
- deep-learning
- biology
Repository Index
47,133 repositories indexed
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Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
Eclipse SUMO is an open source, highly portable, microscopic and continuous traffic simulation package designed to handle large networks. It allows for intermodal simulation including pedestrians and comes with a large set of tools for scenario creation.
- traffic
- simulation
- transport
Mesa is an open-source Python library for agent-based modeling, ideal for simulating complex systems and exploring emergent behaviors.
- mesa
- agent-based-modeling
- agent-based-simulation
- simulation-framework
This package contains deep learning models and related scripts for RoseTTAFold
Cartopy - a cartographic python library with matplotlib support
- cartopy
- matplotlib
- python
- geometry
Fake Protocol Server
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
A research toolkit for particle swarm optimization in Python
- particle-swarm-optimization
- optimization-tools
- pso
- global-optimization
[CONTRIBUTORS WELCOME] Generalized Additive Models in Python
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
FiPy is a Finite Volume PDE solver written in Python
- scientific-computing
- scientific-computing-with-python
- phase-field
- materials-science
Universal SKILL.md catalog for research workflows: literature review, research design, project memory, manuscript writing, and cross-agent delegation for Claude Code, Codex, Gemini, Cursor, OpenClaw, and generic AI clients.
- academic-writing
- ai-skills
- notebooklm
- obsidian
Tools for computational pathology
- machine-learning
- digital-pathology
- computational-pathology
- biomedical-image-processing
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
- cookiecutter
- python-packages
- molecular-sciences
- conda-environment
Unmanned Surface Vehicle simulation on Gazebo with water current and winds
- usv
- boat
- gazebo
- water-surface
A dependency-free cross-platform swiss army knife for PDB files.
- python
- protein
- pdb
- bioinformatics
Solve automatic numerical differentiation problems in one or more variables.
zoofs is a python library for performing feature selection using a variety of nature-inspired wrapper algorithms. The algorithms range from swarm-intelligence to physics-based to Evolutionary. It's easy to use , flexible and powerful tool to reduce your feature size.
- machine-learning
- python
- evolutionary-algorithms
- genetic-algorithm
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
- quantum-mechanics
- materials-informatics
- data-science
- machine-learning
Inner ear models for Python
- python
- cochlea
- inner-ear
- model
A fast MDCT implementation using SciPy and FFTs
- scientific-computing
- signal-processing
- scipy
- audio-analysis
CGRs, molecules and reactions manipulation
💬 Trace citation chains for any concept across research papers and render them as an interactive graph.
- academic-research
- bibliography
- citation-graph
- cli