Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
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Brian is a free, open source simulator for spiking neural networks.
- python
- neuroscience
- science
- differential-equations
Math & CS awesome List, distinguished by proof and logic technique
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Interactive network visualization in Python and Dash, powered by Cytoscape.js
- plotly-dash
- plotly
- dash
- cytoscape
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
Parsers and algorithms for computational chemistry logfiles
- python
- computational-chemistry
- quantum-chemistry
Descriptor computation(chemistry) and (optional) storage for machine learning
High performance computational platform in Python for the spectral Galerkin method
- spectral-methods
- galerkin
- fenics
- turbulence
Inner ear models for Python
- python
- cochlea
- inner-ear
- model
NeoDTI: Neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions
- computational-biology
- bioinformatics
- graph-convolution
- deep-learning
MCP server for spatial transcriptomics analysis through natural language interfaces.
- bioinformatics
- cell-communication
- deconvolution
- machine-learning
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
Fast, deterministic cell-type deconvolution for million-bin spatial transcriptomics
- bioinformatics
- cell-type-deconvolution
- computational-biology
- deconvolution